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    "# Tutorial 2: Molecular crystal module in PyXtal\n",
    "\n",
    "Source code: https://github.com/qzhu2017/PyXtal\n",
    "\n",
    "Created by Qiang Zhu (2020/11/23)\n",
    "\n",
    "Last updated: 2022/08/11\n",
    "\n",
    "\n",
    "# 2.1 Generate a random crystal\n",
    "\n",
    "To use the code, just import the following module\n",
    "```python\n",
    "from pyxtal import pyxtal\n",
    "s = pyxtal(molecular=True)\n",
    "```\n",
    "\n",
    "Ideally, one just needs to define the following parameters:\n",
    "- dimension: 1, 2 or 3\n",
    "- group: integer number from 1 to 230\n",
    "- molecules: a list of molecules, e.g. ['H2O']\n",
    "- number of molecules: a list of numbers, e.g. [4]\n",
    "\n",
    "More details can be found at the following [link](https://pyxtal.readthedocs.io/en/latest)"
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      "\n",
      "------Crystal from random------\n",
      "Dimension: 3\n",
      "Composition: [h2o]4\n",
      "Group: P 21 21 21 (19)\n",
      "  3.8693,   7.5272,   6.8579,  90.0000,  90.0000,  90.0000, orthorhombic\n",
      "Wyckoff sites:\n",
      "\tH2O1         @ [ 0.8354  0.0503  0.6503]  WP [4a] Site [1] Euler [ 138.9  -51.6   46.1]\n"
     ]
    }
   ],
   "source": [
    "from pyxtal import pyxtal\n",
    "\n",
    "h2o = pyxtal(molecular=True)\n",
    "h2o.from_random(3, 19, [\"h2o\"], [4])\n",
    "print(h2o)"
   ]
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    "#display the structure\n",
    "h2o.show()\n",
    "\n",
    "#The crystal can also be exported to pymatgen or ase structure.\n",
    "#pmg_struc = h2o.to_pymatgen()\n",
    "#ase_struc = h2o.to_ase()"
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      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x7f9906ba0f10>"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# It is also fun to check how the structure is generated from a simple animation\n",
    "h2o.show(size=(400, 300), animation=True, interval=1000)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# 2.2 Crystal with molecules at the special Wyckoff positions\n",
    "\n",
    "In addition to the general `Wyckoff positions` (WP), there are also special WPs which have the `site symmetries` more than the identify operation. If the `molecular symmetry` is compatible with the site symmetry, the molecules can also take the special WPs. In that event, the molecules have less degree of freedom and they can only rotate in a limited range. `PyXtal` takes care of this when dealing the structural manipulation.\n",
    "\n",
    "Below is an example to show the water molecules occupy the 4a site in space group Cmc21(36)."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "------Crystal from random------\n",
      "Dimension: 3\n",
      "Composition: [h2o]4\n",
      "Group: P 21 21 21 (19)\n",
      "  3.8693,   7.5272,   6.8579,  90.0000,  90.0000,  90.0000, orthorhombic\n",
      "Wyckoff sites:\n",
      "\tH2O1         @ [ 0.8354  0.0503  0.6503]  WP [4a] Site [1] Euler [ 138.9  -51.6   46.1]\n"
     ]
    }
   ],
   "source": [
    "from pyxtal import pyxtal\n",
    "\n",
    "h2o_36 = pyxtal(molecular=True)\n",
    "h2o_36.from_random(3, 36, [\"H2O\"], [4])\n",
    "print(h2o)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "d9b4b4c208e64d938cdaa1712474ec19",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "interactive(children=(IntSlider(value=0, description='id:', max=3), Output()), _dom_classes=('widget-interact'…"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "# Below is a script to show how the molecules rotate around the allowed axis\n",
    "ax = h2o_36.mol_sites[0].orientation.axis\n",
    "\n",
    "strucs = []\n",
    "for angle in [90, 180, 270, 360]:\n",
    "    struc = h2o_36.copy()\n",
    "    struc.mol_sites[0].rotate(ax_vector=ax, angle=angle)\n",
    "    strucs.append(struc)\n",
    "\n",
    "from pyxtal.viz import display_mol_crystals\n",
    "\n",
    "display_mol_crystals(strucs, axis=2*ax)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# 2.3 2D and 1D Crystals "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
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       "\tviewer_1660223050472499.addModel(\"# generated using pymatgen\\ndata_H2O\\n_symmetry_space_group_name_H-M   'P 1'\\n_cell_length_a   24.36324217\\n_cell_length_b   24.36324217\\n_cell_length_c   7.89228451\\n_cell_angle_alpha   90.00000000\\n_cell_angle_beta   90.00000000\\n_cell_angle_gamma   120.00000000\\n_symmetry_Int_Tables_number   1\\n_chemical_formula_structural   H2O\\n_chemical_formula_sum   'H24 O12'\\n_cell_volume   4056.98618145\\n_cell_formula_units_Z   12\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n  1  'x, y, z'\\nloop_\\n _atom_site_type_symbol\\n _atom_site_label\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\n  H  H0  1  0.43014005  0.57358103  0.15326381  1\\n  H  H1  1  0.43014005  0.57358103  0.34673614  1\\n  H  H2  1  0.65177407  0.85655902  0.15326381  1\\n  H  H3  1  0.65177407  0.85655902  0.34673614  1\\n  H  H4  1  0.36879609  0.79521506  0.15326381  1\\n  H  H5  1  0.36879609  0.79521506  0.34673614  1\\n  H  H6  1  0.66510622  0.78188291  0.65326381  1\\n  H  H7  1  0.66510622  0.78188291  0.84673614  1\\n  H  H8  1  0.44347220  0.49890492  0.65326381  1\\n  H  H9  1  0.44347220  0.49890492  0.84673614  1\\n  H  H10  1  0.72645018  0.56024888  0.65326381  1\\n  H  H11  1  0.72645018  0.56024888  0.84673614  1\\n  H  H12  1  0.44347220  0.56024888  0.84673619  1\\n  H  H13  1  0.44347220  0.56024888  0.65326386  1\\n  H  H14  1  0.72645018  0.78188291  0.84673619  1\\n  H  H15  1  0.72645018  0.78188291  0.65326386  1\\n  H  H16  1  0.66510622  0.49890492  0.84673619  1\\n  H  H17  1  0.66510622  0.49890492  0.65326386  1\\n  H  H18  1  0.65177407  0.79521506  0.34673619  1\\n  H  H19  1  0.65177407  0.79521506  0.15326386  1\\n  H  H20  1  0.36879609  0.57358103  0.34673619  1\\n  H  H21  1  0.36879609  0.57358103  0.15326386  1\\n  H  H22  1  0.43014005  0.85655902  0.34673619  1\\n  H  H23  1  0.43014005  0.85655902  0.15326386  1\\n  O  O24  1  0.43620912  0.55269425  0.25000005  1\\n  O  O25  1  0.67266086  0.88351487  0.25000005  1\\n  O  O26  1  0.34184024  0.78914599  0.25000005  1\\n  O  O27  1  0.65903716  0.80276969  0.75000005  1\\n  O  O28  1  0.42258542  0.47194907  0.75000005  1\\n  O  O29  1  0.75340604  0.56631795  0.75000005  1\\n  O  O30  1  0.42258542  0.56631795  0.74999995  1\\n  O  O31  1  0.75340604  0.80276969  0.74999995  1\\n  O  O32  1  0.65903716  0.47194907  0.74999995  1\\n  O  O33  1  0.67266086  0.78914599  0.24999995  1\\n  O  O34  1  0.34184024  0.55269425  0.24999995  1\\n  O  O35  1  0.43620912  0.88351487  0.24999995  1\\n\",\"cif\",{\"doAssembly\": true, \"duplicateAssemblyAtoms\": true, \"normalizeAssembly\": true});\n",
       "\tviewer_1660223050472499.setStyle({\"stick\": {\"colorscheme\": \"greenCarbon\"}});\n",
       "\tviewer_1660223050472499.addUnitCell();\n",
       "\tviewer_1660223050472499.replicateUnitCell(1,1,3);\n",
       "\tviewer_1660223050472499.zoomTo();\n",
       "viewer_1660223050472499.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x7f9906e855d0>"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "h2o_1D = pyxtal(molecular=True)\n",
    "h2o_1D.from_random(1, 75, [\"H2O\"], [12])\n",
    "#print(h2o_1D)\n",
    "h2o_1D.show(supercell=(1,1,3))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_166022305058199\"  style=\"position: relative; width: 600px; height: 300px\">\n        <p id=\"3dmolwarning_166022305058199\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n        </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n  return new Promise((resolve, reject) => {\n    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\n      resolve();\n    };\n  var firstScriptTag = document.getElementsByTagName('script')[0];\n  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n  $3Dmolpromise = loadScriptAsync('https://3dmol.org/build/3Dmol.js');\n}\n\nvar viewer_166022305058199 = null;\nvar warn = document.getElementById(\"3dmolwarning_166022305058199\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_166022305058199 = $3Dmol.createViewer($(\"#3dmolviewer_166022305058199\"),{backgroundColor:\"white\"});\nviewer_166022305058199.zoomTo();\n\tviewer_166022305058199.addModel(\"# generated using pymatgen\\ndata_H2O\\n_symmetry_space_group_name_H-M   'P 1'\\n_cell_length_a   9.08145957\\n_cell_length_b   7.33141347\\n_cell_length_c   18.00000000\\n_cell_angle_alpha   90.00000000\\n_cell_angle_beta   90.00000000\\n_cell_angle_gamma   90.00000000\\n_symmetry_Int_Tables_number   1\\n_chemical_formula_structural   H2O\\n_chemical_formula_sum   'H8 O4'\\n_cell_volume   1198.43882989\\n_cell_formula_units_Z   4\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n  1  'x, y, z'\\nloop_\\n _atom_site_type_symbol\\n _atom_site_label\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\n  H  H0  1  0.32683303  0.33492625  0.50099883  1\\n  H  H1  1  0.34802056  0.12837793  0.49889003  1\\n  H  H2  1  0.67316697  0.66507375  0.50099883  1\\n  H  H3  1  0.65197944  0.87162207  0.49889003  1\\n  H  H4  1  0.82683303  0.16507375  0.50099883  1\\n  H  H5  1  0.84802056  0.37162207  0.49889003  1\\n  H  H6  1  0.17316697  0.83492625  0.50099883  1\\n  H  H7  1  0.15197944  0.62837793  0.49889003  1\\n  O  O8  1  0.27224714  0.22138271  0.50011113  1\\n  O  O9  1  0.72775286  0.77861729  0.50011113  1\\n  O  O10  1  0.77224714  0.27861729  0.50011113  1\\n  O  O11  1  0.22775286  0.72138271  0.50011113  1\\n\",\"cif\",{\"doAssembly\": true, \"duplicateAssemblyAtoms\": true, \"normalizeAssembly\": true});\n\tviewer_166022305058199.setStyle({\"stick\": {\"colorscheme\": \"greenCarbon\"}});\n\tviewer_166022305058199.addUnitCell();\n\tviewer_166022305058199.replicateUnitCell(2,2,1);\n\tviewer_166022305058199.zoomTo();\nviewer_166022305058199.render();\n});\n</script>",
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       "        <p id=\"3dmolwarning_166022305058199\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n",
       "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
       "        </div>\n",
       "<script>\n",
       "\n",
       "var loadScriptAsync = function(uri){\n",
       "  return new Promise((resolve, reject) => {\n",
       "    var tag = document.createElement('script');\n",
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       "  var firstScriptTag = document.getElementsByTagName('script')[0];\n",
       "  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n",
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       "\n",
       "if(typeof $3Dmolpromise === 'undefined') {\n",
       "$3Dmolpromise = null;\n",
       "  $3Dmolpromise = loadScriptAsync('https://3dmol.org/build/3Dmol.js');\n",
       "}\n",
       "\n",
       "var viewer_166022305058199 = null;\n",
       "var warn = document.getElementById(\"3dmolwarning_166022305058199\");\n",
       "if(warn) {\n",
       "    warn.parentNode.removeChild(warn);\n",
       "}\n",
       "$3Dmolpromise.then(function() {\n",
       "viewer_166022305058199 = $3Dmol.createViewer($(\"#3dmolviewer_166022305058199\"),{backgroundColor:\"white\"});\n",
       "viewer_166022305058199.zoomTo();\n",
       "\tviewer_166022305058199.addModel(\"# generated using pymatgen\\ndata_H2O\\n_symmetry_space_group_name_H-M   'P 1'\\n_cell_length_a   9.08145957\\n_cell_length_b   7.33141347\\n_cell_length_c   18.00000000\\n_cell_angle_alpha   90.00000000\\n_cell_angle_beta   90.00000000\\n_cell_angle_gamma   90.00000000\\n_symmetry_Int_Tables_number   1\\n_chemical_formula_structural   H2O\\n_chemical_formula_sum   'H8 O4'\\n_cell_volume   1198.43882989\\n_cell_formula_units_Z   4\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n  1  'x, y, z'\\nloop_\\n _atom_site_type_symbol\\n _atom_site_label\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\n  H  H0  1  0.32683303  0.33492625  0.50099883  1\\n  H  H1  1  0.34802056  0.12837793  0.49889003  1\\n  H  H2  1  0.67316697  0.66507375  0.50099883  1\\n  H  H3  1  0.65197944  0.87162207  0.49889003  1\\n  H  H4  1  0.82683303  0.16507375  0.50099883  1\\n  H  H5  1  0.84802056  0.37162207  0.49889003  1\\n  H  H6  1  0.17316697  0.83492625  0.50099883  1\\n  H  H7  1  0.15197944  0.62837793  0.49889003  1\\n  O  O8  1  0.27224714  0.22138271  0.50011113  1\\n  O  O9  1  0.72775286  0.77861729  0.50011113  1\\n  O  O10  1  0.77224714  0.27861729  0.50011113  1\\n  O  O11  1  0.22775286  0.72138271  0.50011113  1\\n\",\"cif\",{\"doAssembly\": true, \"duplicateAssemblyAtoms\": true, \"normalizeAssembly\": true});\n",
       "\tviewer_166022305058199.setStyle({\"stick\": {\"colorscheme\": \"greenCarbon\"}});\n",
       "\tviewer_166022305058199.addUnitCell();\n",
       "\tviewer_166022305058199.replicateUnitCell(2,2,1);\n",
       "\tviewer_166022305058199.zoomTo();\n",
       "viewer_166022305058199.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x7f98e70eb690>"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "h2o_2D = pyxtal(molecular=True)\n",
    "h2o_2D.from_random(2, 25, [\"H2O\"], [4], thickness=0)\n",
    "#print(h2o_2D)\n",
    "h2o_2D.show(supercell=(2,2,1))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# 2.4 Subgroup"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "------Crystal from Seed------\n",
      "Dimension: 3\n",
      "Composition: [aspirin]4\n",
      "Group: P 1 21/c 1 (14)\n",
      " 11.2330,   6.5440,  11.2310,  90.0000,  95.8900,  90.0000, monoclinic\n",
      "Wyckoff sites:\n",
      "\tH8C9O4       @ [ 0.2414  0.5782  0.0168]  WP [4e] Site [1] Euler [   0.0    0.0    0.0]\n"
     ]
    },
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_1660223051257\"  style=\"position: relative; width: 600px; height: 300px\">\n        <p id=\"3dmolwarning_1660223051257\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n        </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n  return new Promise((resolve, reject) => {\n    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\n      resolve();\n    };\n  var firstScriptTag = document.getElementsByTagName('script')[0];\n  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n  $3Dmolpromise = loadScriptAsync('https://3dmol.org/build/3Dmol.js');\n}\n\nvar viewer_1660223051257 = null;\nvar warn = document.getElementById(\"3dmolwarning_1660223051257\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_1660223051257 = $3Dmol.createViewer($(\"#3dmolviewer_1660223051257\"),{backgroundColor:\"white\"});\nviewer_1660223051257.zoomTo();\n\tviewer_1660223051257.addModel(\"#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P21/c'\\n_symmetry_Int_Tables_number                   14\\n_symmetry_cell_setting                monoclinic\\n_cell_length_a           11.233000\\n_cell_length_b            6.544000\\n_cell_length_c           11.231000\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         95.890000\\n_cell_angle_gamma        90.000000\\n_cell_volume            821.218361\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n2 '-x, y+1/2, -z+1/2'\\n3 '-x, -y, -z'\\n4 'x, -y+1/2, z+1/2'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nO      O        4     0.288600    0.582700   -0.089000 1\\nO      O        4     0.123500    0.859000   -0.052700 1\\nO      O        4     0.009800    0.813000    0.096600 1\\nO      O        4     0.402900    0.781500    0.036700 1\\nC      C        4     0.247300    0.483800    0.008800 1\\nC      C        4     0.153700    0.560300    0.066500 1\\nC      C        4     0.299800    0.297700    0.041400 1\\nC      C        4     0.115800    0.446300    0.161400 1\\nC      C        4     0.260900    0.187600    0.135200 1\\nC      C        4     0.168600    0.262000    0.194200 1\\nC      C        4     0.090300    0.756200    0.037200 1\\nC      C        4     0.367400    0.737300   -0.062300 1\\nC      C        4     0.399300    0.839900   -0.174000 1\\nH      H        4     0.369800    0.237700   -0.009500 1\\nH      H        4     0.043300    0.507000    0.208300 1\\nH      H        4     0.301600    0.039600    0.159300 1\\nH      H        4     0.140600    0.174000    0.268800 1\\nH      H        4     0.320000    0.897000   -0.224000 1\\nH      H        4     0.434000    0.735000   -0.240000 1\\nH      H        4     0.461800    0.960000   -0.145000 1\\nH      H        4     0.071300    0.985500   -0.064200 1\\n#END\\n\\n\",\"cif\",{\"doAssembly\": true, \"duplicateAssemblyAtoms\": true, \"normalizeAssembly\": true});\n\tviewer_1660223051257.setStyle({\"stick\": {\"colorscheme\": \"greenCarbon\"}});\n\tviewer_1660223051257.addUnitCell();\n\tviewer_1660223051257.replicateUnitCell(1,1,1);\n\tviewer_1660223051257.zoomTo();\nviewer_1660223051257.render();\n});\n</script>",
      "text/html": [
       "<div id=\"3dmolviewer_1660223051257\"  style=\"position: relative; width: 600px; height: 300px\">\n",
       "        <p id=\"3dmolwarning_1660223051257\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n",
       "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
       "        </div>\n",
       "<script>\n",
       "\n",
       "var loadScriptAsync = function(uri){\n",
       "  return new Promise((resolve, reject) => {\n",
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       "$3Dmolpromise = null;\n",
       "  $3Dmolpromise = loadScriptAsync('https://3dmol.org/build/3Dmol.js');\n",
       "}\n",
       "\n",
       "var viewer_1660223051257 = null;\n",
       "var warn = document.getElementById(\"3dmolwarning_1660223051257\");\n",
       "if(warn) {\n",
       "    warn.parentNode.removeChild(warn);\n",
       "}\n",
       "$3Dmolpromise.then(function() {\n",
       "viewer_1660223051257 = $3Dmol.createViewer($(\"#3dmolviewer_1660223051257\"),{backgroundColor:\"white\"});\n",
       "viewer_1660223051257.zoomTo();\n",
       "\tviewer_1660223051257.addModel(\"#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P21/c'\\n_symmetry_Int_Tables_number                   14\\n_symmetry_cell_setting                monoclinic\\n_cell_length_a           11.233000\\n_cell_length_b            6.544000\\n_cell_length_c           11.231000\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         95.890000\\n_cell_angle_gamma        90.000000\\n_cell_volume            821.218361\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n2 '-x, y+1/2, -z+1/2'\\n3 '-x, -y, -z'\\n4 'x, -y+1/2, z+1/2'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nO      O        4     0.288600    0.582700   -0.089000 1\\nO      O        4     0.123500    0.859000   -0.052700 1\\nO      O        4     0.009800    0.813000    0.096600 1\\nO      O        4     0.402900    0.781500    0.036700 1\\nC      C        4     0.247300    0.483800    0.008800 1\\nC      C        4     0.153700    0.560300    0.066500 1\\nC      C        4     0.299800    0.297700    0.041400 1\\nC      C        4     0.115800    0.446300    0.161400 1\\nC      C        4     0.260900    0.187600    0.135200 1\\nC      C        4     0.168600    0.262000    0.194200 1\\nC      C        4     0.090300    0.756200    0.037200 1\\nC      C        4     0.367400    0.737300   -0.062300 1\\nC      C        4     0.399300    0.839900   -0.174000 1\\nH      H        4     0.369800    0.237700   -0.009500 1\\nH      H        4     0.043300    0.507000    0.208300 1\\nH      H        4     0.301600    0.039600    0.159300 1\\nH      H        4     0.140600    0.174000    0.268800 1\\nH      H        4     0.320000    0.897000   -0.224000 1\\nH      H        4     0.434000    0.735000   -0.240000 1\\nH      H        4     0.461800    0.960000   -0.145000 1\\nH      H        4     0.071300    0.985500   -0.064200 1\\n#END\\n\\n\",\"cif\",{\"doAssembly\": true, \"duplicateAssemblyAtoms\": true, \"normalizeAssembly\": true});\n",
       "\tviewer_1660223051257.setStyle({\"stick\": {\"colorscheme\": \"greenCarbon\"}});\n",
       "\tviewer_1660223051257.addUnitCell();\n",
       "\tviewer_1660223051257.replicateUnitCell(1,1,1);\n",
       "\tviewer_1660223051257.zoomTo();\n",
       "viewer_1660223051257.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x7f9906e9f950>"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from pyxtal import pyxtal\n",
    "\n",
    "C1 = pyxtal(molecular=True)\n",
    "C1.from_seed(seed=\"aspirin.cif\", molecules=[\"aspirin\"])\n",
    "print(C1)\n",
    "C1.show()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "------Crystal from subgroup------\n",
      "Dimension: 3\n",
      "Composition: [aspirin]4\n",
      "Group: P 1 c 1 (7)\n",
      " 11.2330,   6.5440,  11.2310,  90.0000,  95.8900,  90.0000, monoclinic\n",
      "Wyckoff sites:\n",
      "\tH8C9O4       @ [ 0.2414  0.3282  0.0168]  WP [2a] Site [1] Euler [   0.0    0.0    0.0]\n",
      "\tH8C9O4       @ [ 0.7586  0.8282  0.4832]  WP [2a] Site [1] Euler [   0.0    0.0    0.0]\n"
     ]
    },
    {
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#\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'Pc'\\n_symmetry_Int_Tables_number                    7\\n_symmetry_cell_setting                monoclinic\\n_cell_length_a           11.233000\\n_cell_length_b            6.544000\\n_cell_length_c           11.231000\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         95.890000\\n_cell_angle_gamma        90.000000\\n_cell_volume            821.218361\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n2 'x, -y, z+1/2'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nO      O        2     0.288600    0.332700   -0.089000 1\\nO      O        2     0.123500    0.609000   -0.052700 1\\nO      O        2     0.009800    0.563000    0.096600 1\\nO      O        2     0.402900    0.531500    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      "text/html": [
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       "        <p id=\"3dmolwarning_1660223051338667\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n",
       "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
       "        </div>\n",
       "<script>\n",
       "\n",
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       "$3Dmolpromise = null;\n",
       "  $3Dmolpromise = loadScriptAsync('https://3dmol.org/build/3Dmol.js');\n",
       "}\n",
       "\n",
       "var viewer_1660223051338667 = null;\n",
       "var warn = document.getElementById(\"3dmolwarning_1660223051338667\");\n",
       "if(warn) {\n",
       "    warn.parentNode.removeChild(warn);\n",
       "}\n",
       "$3Dmolpromise.then(function() {\n",
       "viewer_1660223051338667 = $3Dmol.createViewer($(\"#3dmolviewer_1660223051338667\"),{backgroundColor:\"white\"});\n",
       "viewer_1660223051338667.zoomTo();\n",
       "\tviewer_1660223051338667.addModel(\"#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'Pc'\\n_symmetry_Int_Tables_number                    7\\n_symmetry_cell_setting                monoclinic\\n_cell_length_a           11.233000\\n_cell_length_b            6.544000\\n_cell_length_c           11.231000\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         95.890000\\n_cell_angle_gamma        90.000000\\n_cell_volume            821.218361\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n2 'x, -y, z+1/2'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nO      O        2     0.288600    0.332700   -0.089000 1\\nO      O        2     0.123500    0.609000   -0.052700 1\\nO      O        2     0.009800    0.563000    0.096600 1\\nO      O        2     0.402900    0.531500    0.036700 1\\nC      C        2     0.247300    0.233800    0.008800 1\\nC      C        2     0.153700    0.310300    0.066500 1\\nC      C        2     0.299800    0.047700    0.041400 1\\nC      C        2     0.115800    0.196300    0.161400 1\\nC      C        2     0.260900   -0.062400    0.135200 1\\nC      C        2     0.168600    0.012000    0.194200 1\\nC      C        2     0.090300    0.506200    0.037200 1\\nC      C        2     0.367400    0.487300   -0.062300 1\\nC      C        2     0.399300    0.589900   -0.174000 1\\nH      H        2     0.369800   -0.012300   -0.009500 1\\nH      H        2     0.043300    0.257000    0.208300 1\\nH      H        2     0.301600   -0.210400    0.159300 1\\nH      H        2     0.140600   -0.076000    0.268800 1\\nH      H        2     0.320000    0.647000   -0.224000 1\\nH      H        2     0.434000    0.485000   -0.240000 1\\nH      H        2     0.461800    0.710000   -0.145000 1\\nH      H        2     0.071300    0.735500   -0.064200 1\\nO      O        2     0.711400    0.832700    0.589000 1\\nO      O        2     0.876500    1.109000    0.552700 1\\nO      O        2     0.990200    1.063000    0.403400 1\\nO      O        2     0.597100    1.031500    0.463300 1\\nC      C        2     0.752700    0.733800    0.491200 1\\nC      C        2     0.846300    0.810300    0.433500 1\\nC      C        2     0.700200    0.547700    0.458600 1\\nC      C        2     0.884200    0.696300    0.338600 1\\nC      C        2     0.739100    0.437600    0.364800 1\\nC      C        2     0.831400    0.512000    0.305800 1\\nC      C        2     0.909700    1.006200    0.462800 1\\nC      C        2     0.632600    0.987300    0.562300 1\\nC      C        2     0.600700    1.089900    0.674000 1\\nH      H        2     0.630200    0.487700    0.509500 1\\nH      H        2     0.956700    0.757000    0.291700 1\\nH      H        2     0.698400    0.289600    0.340700 1\\nH      H        2     0.859400    0.424000    0.231200 1\\nH      H        2     0.680000    1.147000    0.724000 1\\nH      H        2     0.566000    0.985000    0.740000 1\\nH      H        2     0.538200    1.210000    0.645000 1\\nH      H        2     0.928700    1.235500    0.564200 1\\n#END\\n\\n\",\"cif\",{\"doAssembly\": true, \"duplicateAssemblyAtoms\": true, \"normalizeAssembly\": true});\n",
       "\tviewer_1660223051338667.setStyle({\"stick\": {\"colorscheme\": \"greenCarbon\"}});\n",
       "\tviewer_1660223051338667.addUnitCell();\n",
       "\tviewer_1660223051338667.replicateUnitCell(1,1,1);\n",
       "\tviewer_1660223051338667.zoomTo();\n",
       "viewer_1660223051338667.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x7f98e72a6510>"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "C2 = C1.subgroup_once(H=7, eps=0, mut_lat=False)\n",
    "print(C2)\n",
    "C2.show()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# 2.5 Cell Transformation"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "------Crystal from Seed------\n",
      "Dimension: 3\n",
      "Composition: [aspirin]4\n",
      "Group: P 1 21/c 1 (14)\n",
      " 11.2330,   6.5440,  11.2310,  90.0000,  95.8900,  90.0000, monoclinic\n",
      "Wyckoff sites:\n",
      "\tH8C9O4       @ [ 0.2414  0.5782  0.0168]  WP [4e] Site [1] Euler [   0.0    0.0    0.0]\n"
     ]
    },
    {
     "data": {
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      "text/html": [
       "<div id=\"3dmolviewer_1660223051872461\"  style=\"position: relative; width: 600px; height: 300px\">\n",
       "        <p id=\"3dmolwarning_1660223051872461\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n",
       "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
       "        </div>\n",
       "<script>\n",
       "\n",
       "var loadScriptAsync = function(uri){\n",
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       "$3Dmolpromise = null;\n",
       "  $3Dmolpromise = loadScriptAsync('https://3dmol.org/build/3Dmol.js');\n",
       "}\n",
       "\n",
       "var viewer_1660223051872461 = null;\n",
       "var warn = document.getElementById(\"3dmolwarning_1660223051872461\");\n",
       "if(warn) {\n",
       "    warn.parentNode.removeChild(warn);\n",
       "}\n",
       "$3Dmolpromise.then(function() {\n",
       "viewer_1660223051872461 = $3Dmol.createViewer($(\"#3dmolviewer_1660223051872461\"),{backgroundColor:\"white\"});\n",
       "viewer_1660223051872461.zoomTo();\n",
       "\tviewer_1660223051872461.addModel(\"#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P21/c'\\n_symmetry_Int_Tables_number                   14\\n_symmetry_cell_setting                monoclinic\\n_cell_length_a           11.233000\\n_cell_length_b            6.544000\\n_cell_length_c           11.231000\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         95.890000\\n_cell_angle_gamma        90.000000\\n_cell_volume            821.218361\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n2 '-x, y+1/2, -z+1/2'\\n3 '-x, -y, -z'\\n4 'x, -y+1/2, z+1/2'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nO      O        4     0.288600    0.582700   -0.089000 1\\nO      O        4     0.123500    0.859000   -0.052700 1\\nO      O        4     0.009800    0.813000    0.096600 1\\nO      O        4     0.402900    0.781500    0.036700 1\\nC      C        4     0.247300    0.483800    0.008800 1\\nC      C        4     0.153700    0.560300    0.066500 1\\nC      C        4     0.299800    0.297700    0.041400 1\\nC      C        4     0.115800    0.446300    0.161400 1\\nC      C        4     0.260900    0.187600    0.135200 1\\nC      C        4     0.168600    0.262000    0.194200 1\\nC      C        4     0.090300    0.756200    0.037200 1\\nC      C        4     0.367400    0.737300   -0.062300 1\\nC      C        4     0.399300    0.839900   -0.174000 1\\nH      H        4     0.369800    0.237700   -0.009500 1\\nH      H        4     0.043300    0.507000    0.208300 1\\nH      H        4     0.301600    0.039600    0.159300 1\\nH      H        4     0.140600    0.174000    0.268800 1\\nH      H        4     0.320000    0.897000   -0.224000 1\\nH      H        4     0.434000    0.735000   -0.240000 1\\nH      H        4     0.461800    0.960000   -0.145000 1\\nH      H        4     0.071300    0.985500   -0.064200 1\\n#END\\n\\n\",\"cif\",{\"doAssembly\": true, \"duplicateAssemblyAtoms\": true, \"normalizeAssembly\": true});\n",
       "\tviewer_1660223051872461.setStyle({\"stick\": {\"colorscheme\": \"greenCarbon\"}});\n",
       "\tviewer_1660223051872461.addUnitCell();\n",
       "\tviewer_1660223051872461.replicateUnitCell(1,1,1);\n",
       "\tviewer_1660223051872461.zoomTo();\n",
       "viewer_1660223051872461.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x7f98e729a050>"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from pyxtal import pyxtal\n",
    "\n",
    "C1 = pyxtal(molecular=True)\n",
    "C1.from_seed(seed=\"aspirin.cif\", molecules=[\"aspirin\"])\n",
    "print(C1)\n",
    "C1.show()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "------Crystal from Seed------\n",
      "Dimension: 3\n",
      "Composition: [aspirin]4\n",
      "Group: P 1 21/n 1 (14)\n",
      " 11.2330,   6.5440,  15.0474,  90.0000,  47.9393,  90.0000, monoclinic\n",
      "Wyckoff sites:\n",
      "\tH8C9O4       @ [ 0.2246  0.5782  0.0168]  WP [4e] Site [1] Euler [   0.0    0.0    0.0]\n"
     ]
    },
    {
     "data": {
      "application/3dmoljs_load.v0": "<div id=\"3dmolviewer_1660223051907678\"  style=\"position: relative; width: 600px; height: 300px\">\n        <p id=\"3dmolwarning_1660223051907678\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n        </div>\n<script>\n\nvar loadScriptAsync = function(uri){\n  return new Promise((resolve, reject) => {\n    var tag = document.createElement('script');\n    tag.src = uri;\n    tag.async = true;\n    tag.onload = () => {\n      resolve();\n    };\n  var firstScriptTag = document.getElementsByTagName('script')[0];\n  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n});\n};\n\nif(typeof $3Dmolpromise === 'undefined') {\n$3Dmolpromise = null;\n  $3Dmolpromise = loadScriptAsync('https://3dmol.org/build/3Dmol.js');\n}\n\nvar viewer_1660223051907678 = null;\nvar warn = document.getElementById(\"3dmolwarning_1660223051907678\");\nif(warn) {\n    warn.parentNode.removeChild(warn);\n}\n$3Dmolpromise.then(function() {\nviewer_1660223051907678 = $3Dmol.createViewer($(\"#3dmolviewer_1660223051907678\"),{backgroundColor:\"white\"});\nviewer_1660223051907678.zoomTo();\n\tviewer_1660223051907678.addModel(\"#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P 1 21/n 1'\\n_symmetry_Int_Tables_number                   14\\n_symmetry_cell_setting                monoclinic\\n_cell_length_a           11.233000\\n_cell_length_b            6.544000\\n_cell_length_c           15.047368\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         47.939346\\n_cell_angle_gamma        90.000000\\n_cell_volume            821.218361\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n2 '-x-1/2, y+1/2, -z-1/2'\\n3 '-x, -y, -z'\\n4 'x-1/2, -y+1/2, z-1/2'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nO      O        4     0.377600    0.582700   -0.089000 1\\nO      O        4     0.176200    0.859000   -0.052700 1\\nO      O        4    -0.086800    0.813000    0.096600 1\\nO      O        4     0.366200    0.781500    0.036700 1\\nC      C        4     0.238500    0.483800    0.008800 1\\nC      C        4     0.087200    0.560300    0.066500 1\\nC      C        4     0.258400    0.297700    0.041400 1\\nC      C        4    -0.045600    0.446300    0.161400 1\\nC      C        4     0.125700    0.187600    0.135200 1\\nC      C        4    -0.025600    0.262000    0.194200 1\\nC      C        4     0.053100    0.756200    0.037200 1\\nC      C        4     0.429700    0.737300   -0.062300 1\\nC      C        4     0.573300    0.839900   -0.174000 1\\nH      H        4     0.379300    0.237700   -0.009500 1\\nH      H        4    -0.165000    0.507000    0.208300 1\\nH      H        4     0.142300    0.039600    0.159300 1\\nH      H        4    -0.128200    0.174000    0.268800 1\\nH      H        4     0.544000    0.897000   -0.224000 1\\nH      H        4     0.674000    0.735000   -0.240000 1\\nH      H        4     0.606800    0.960000   -0.145000 1\\nH      H        4     0.135500    0.985500   -0.064200 1\\n#END\\n\\n\",\"cif\",{\"doAssembly\": true, \"duplicateAssemblyAtoms\": true, \"normalizeAssembly\": true});\n\tviewer_1660223051907678.setStyle({\"stick\": {\"colorscheme\": \"greenCarbon\"}});\n\tviewer_1660223051907678.addUnitCell();\n\tviewer_1660223051907678.replicateUnitCell(1,1,1);\n\tviewer_1660223051907678.zoomTo();\nviewer_1660223051907678.render();\n});\n</script>",
      "text/html": [
       "<div id=\"3dmolviewer_1660223051907678\"  style=\"position: relative; width: 600px; height: 300px\">\n",
       "        <p id=\"3dmolwarning_1660223051907678\" style=\"background-color:#ffcccc;color:black\">You appear to be running in JupyterLab (or JavaScript failed to load for some other reason).  You need to install the 3dmol extension: <br>\n",
       "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
       "        </div>\n",
       "<script>\n",
       "\n",
       "var loadScriptAsync = function(uri){\n",
       "  return new Promise((resolve, reject) => {\n",
       "    var tag = document.createElement('script');\n",
       "    tag.src = uri;\n",
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       "  firstScriptTag.parentNode.insertBefore(tag, firstScriptTag);\n",
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       "};\n",
       "\n",
       "if(typeof $3Dmolpromise === 'undefined') {\n",
       "$3Dmolpromise = null;\n",
       "  $3Dmolpromise = loadScriptAsync('https://3dmol.org/build/3Dmol.js');\n",
       "}\n",
       "\n",
       "var viewer_1660223051907678 = null;\n",
       "var warn = document.getElementById(\"3dmolwarning_1660223051907678\");\n",
       "if(warn) {\n",
       "    warn.parentNode.removeChild(warn);\n",
       "}\n",
       "$3Dmolpromise.then(function() {\n",
       "viewer_1660223051907678 = $3Dmol.createViewer($(\"#3dmolviewer_1660223051907678\"),{backgroundColor:\"white\"});\n",
       "viewer_1660223051907678.zoomTo();\n",
       "\tviewer_1660223051907678.addModel(\"#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P 1 21/n 1'\\n_symmetry_Int_Tables_number                   14\\n_symmetry_cell_setting                monoclinic\\n_cell_length_a           11.233000\\n_cell_length_b            6.544000\\n_cell_length_c           15.047368\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         47.939346\\n_cell_angle_gamma        90.000000\\n_cell_volume            821.218361\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n2 '-x-1/2, y+1/2, -z-1/2'\\n3 '-x, -y, -z'\\n4 'x-1/2, -y+1/2, z-1/2'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nO      O        4     0.377600    0.582700   -0.089000 1\\nO      O        4     0.176200    0.859000   -0.052700 1\\nO      O        4    -0.086800    0.813000    0.096600 1\\nO      O        4     0.366200    0.781500    0.036700 1\\nC      C        4     0.238500    0.483800    0.008800 1\\nC      C        4     0.087200    0.560300    0.066500 1\\nC      C        4     0.258400    0.297700    0.041400 1\\nC      C        4    -0.045600    0.446300    0.161400 1\\nC      C        4     0.125700    0.187600    0.135200 1\\nC      C        4    -0.025600    0.262000    0.194200 1\\nC      C        4     0.053100    0.756200    0.037200 1\\nC      C        4     0.429700    0.737300   -0.062300 1\\nC      C        4     0.573300    0.839900   -0.174000 1\\nH      H        4     0.379300    0.237700   -0.009500 1\\nH      H        4    -0.165000    0.507000    0.208300 1\\nH      H        4     0.142300    0.039600    0.159300 1\\nH      H        4    -0.128200    0.174000    0.268800 1\\nH      H        4     0.544000    0.897000   -0.224000 1\\nH      H        4     0.674000    0.735000   -0.240000 1\\nH      H        4     0.606800    0.960000   -0.145000 1\\nH      H        4     0.135500    0.985500   -0.064200 1\\n#END\\n\\n\",\"cif\",{\"doAssembly\": true, \"duplicateAssemblyAtoms\": true, \"normalizeAssembly\": true});\n",
       "\tviewer_1660223051907678.setStyle({\"stick\": {\"colorscheme\": \"greenCarbon\"}});\n",
       "\tviewer_1660223051907678.addUnitCell();\n",
       "\tviewer_1660223051907678.replicateUnitCell(1,1,1);\n",
       "\tviewer_1660223051907678.zoomTo();\n",
       "viewer_1660223051907678.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x7f98e74d1750>"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Now we apply the cell transformation\n",
    "C1.transform([[1,0,0],[0,1,0],[1,0,1]])\n",
    "print(C1)\n",
    "C1.show()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "------Crystal from Seed------\n",
      "Dimension: 3\n",
      "Composition: [aspirin]4\n",
      "Group: P 1 21/c 1 (14)\n",
      " 11.2330,   6.5440,  11.2310,  90.0000,  95.8900,  90.0000, monoclinic\n",
      "Wyckoff sites:\n",
      "\tH8C9O4       @ [ 0.2414  0.5782  0.0168]  WP [4e] Site [1] Euler [   0.0    0.0    0.0]\n"
     ]
    },
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      "text/plain": [
       "<py3Dmol.view at 0x7f9906e23110>"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# We can always use the optimize_lattice function to\n",
    "# change it to a cell reprentation that has an inclination\n",
    "# angle close to 90 degree\n",
    "\n",
    "C1.optimize_lattice()\n",
    "print(C1)\n",
    "C1.show()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "------Crystal from random------\n",
      "Dimension: 3\n",
      "Composition: [BIPHEN]12\n",
      "Group: P m -3 (200)\n",
      " 15.1676,  15.1676,  15.1676,  90.0000,  90.0000,  90.0000, cubic\n",
      "Wyckoff sites:\n",
      "\tH10C12       @ [ 0.5000  0.6120  0.1863]  WP [12k] Site [m..] Euler [-180.0  -62.4   -0.0]\n"
     ]
    }
   ],
   "source": [
    "BIPHEN = pyxtal(molecular=True)\n",
    "#BIPHEN.from_random(3, 200, ['BIPHEN'], [24])\n",
    "BIPHEN.from_random(3, 200, [\"BIPHEN\"], [12], sites=[[\"12k\"]])\n",
    "print(BIPHEN)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
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  H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12     0.275269    0.681166    0.933780 1\\nH      H       12     0.193355    0.612237    0.813757 1\\nH      H       12     0.275222    0.543008    0.693452 1\\nH      H       12     0.437132    0.542978    0.691845 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12     0.275269    0.681166    0.933780 1\\nH      H       12     0.193355    0.612237    0.813757 1\\nH      H       12     0.275222    0.543008    0.693452 1\\nH      H       12     0.437132    0.542978    0.691845 1\\nC      C       12     0.266454    0.388059    0.813318 1\\nC      C       12     0.311830    0.421803    0.743208 1\\nC      C       12     0.404585    0.421609    0.743930 1\\nC      C       12     0.451370    0.388335    0.814989 1\\nC      C       12     0.404560    0.354336    0.883243 1\\nC      C       12     0.311805    0.354177    0.883949 1\\nC      C       12     0.548219    0.388682    0.813895 1\\nC      C       12     0.595455    0.349822    0.880914 1\\nC      C       12     0.688210    0.349319    0.881475 1\\nC      C       12     0.733587    0.388087    0.813421 1\\nC      C       12     0.688237    0.426521    0.745750 1\\nC      C       12     0.595482    0.426052    0.746294 1\\nH      H       12     0.193396    0.387978    0.813754 1\\nH      H       12     0.275309    0.447455    0.688371 1\\nH      H       12     0.437220    0.448734    0.687480 1\\nH      H       12     0.437175    0.327199    0.939699 1\\nH      H       12     0.275264    0.328538    0.938779 1\\nH      H       12     0.562820    0.318864    0.935357 1\\nH      H       12     0.724731    0.318834    0.933780 1\\nH      H       12     0.806645    0.387763    0.813757 1\\nH      H       12     0.724778    0.456992    0.693452 1\\nH      H       12     0.562868    0.457022    0.691845 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12     0.275269    0.681166    0.933780 1\\nH      H       12     0.193355    0.612237    0.813757 1\\nH      H       12     0.275222    0.543008    0.693452 1\\nH      H       12     0.437132    0.542978    0.691845 1\\nC      C       12     0.266454    0.388059    0.813318 1\\nC      C       12     0.311830    0.421803    0.743208 1\\nC      C       12     0.404585    0.421609    0.743930 1\\nC      C       12     0.451370    0.388335    0.814989 1\\nC      C       12     0.404560    0.354336    0.883243 1\\nC      C       12     0.311805    0.354177    0.883949 1\\nC      C       12     0.548219    0.388682    0.813895 1\\nC      C       12     0.595455    0.349822    0.880914 1\\nC      C       12     0.688210    0.349319    0.881475 1\\nC      C       12     0.733587    0.388087    0.813421 1\\nC      C       12     0.688237    0.426521    0.745750 1\\nC      C       12     0.595482    0.426052    0.746294 1\\nH      H       12     0.193396    0.387978    0.813754 1\\nH      H       12     0.275309    0.447455    0.688371 1\\nH      H       12     0.437220    0.448734    0.687480 1\\nH      H       12     0.437175    0.327199    0.939699 1\\nH      H       12     0.275264    0.328538    0.938779 1\\nH      H       12     0.562820    0.318864    0.935357 1\\nH      H       12     0.724731    0.318834    0.933780 1\\nH      H       12     0.806645    0.387763    0.813757 1\\nH      H       12     0.724778    0.456992    0.693452 1\\nH      H       12     0.562868    0.457022    0.691845 1\\nC      C       12     0.186682    0.266454    0.611941 1\\nC      C       12     0.256792    0.311830    0.578197 1\\nC      C       12     0.256070    0.404585    0.578391 1\\nC      C       12     0.185011    0.451370    0.611665 1\\nC      C       12     0.116757    0.404560    0.645664 1\\nC      C       12     0.116051    0.311805    0.645823 1\\nC      C       12     0.186105    0.548219    0.611318 1\\nC      C       12     0.119086    0.595455    0.650178 1\\nC      C       12     0.118525    0.688210    0.650681 1\\nC      C       12     0.186579    0.733587    0.611913 1\\nC      C       12     0.254250    0.688237    0.573479 1\\nC      C       12     0.253706    0.595482    0.573948 1\\nH      H       12     0.186246    0.193396    0.612022 1\\nH      H       12     0.311629    0.275309    0.552545 1\\nH      H       12     0.312520    0.437220    0.551266 1\\nH      H       12     0.060301    0.437175    0.672801 1\\nH      H       12     0.061221    0.275264    0.671462 1\\nH      H       12     0.064643    0.562820    0.681136 1\\nH      H       12     0.066220    0.724731    0.681166 1\\nH      H       12     0.186243    0.806645    0.612237 1\\nH      H       12     0.306548    0.724778    0.543008 1\\nH      H       12     0.308155    0.562868    0.542978 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12     0.275269    0.681166    0.933780 1\\nH      H       12     0.193355    0.612237    0.813757 1\\nH      H       12     0.275222    0.543008    0.693452 1\\nH      H       12     0.437132    0.542978    0.691845 1\\nC      C       12     0.266454    0.388059    0.813318 1\\nC      C       12     0.311830    0.421803    0.743208 1\\nC      C       12     0.404585    0.421609    0.743930 1\\nC      C       12     0.451370    0.388335    0.814989 1\\nC      C       12     0.404560    0.354336    0.883243 1\\nC      C       12     0.311805    0.354177    0.883949 1\\nC      C       12     0.548219    0.388682    0.813895 1\\nC      C       12     0.595455    0.349822    0.880914 1\\nC      C       12     0.688210    0.349319    0.881475 1\\nC      C       12     0.733587    0.388087    0.813421 1\\nC      C       12     0.688237    0.426521    0.745750 1\\nC      C       12     0.595482    0.426052    0.746294 1\\nH      H       12     0.193396    0.387978    0.813754 1\\nH      H       12     0.275309    0.447455    0.688371 1\\nH      H       12     0.437220    0.448734    0.687480 1\\nH      H       12     0.437175    0.327199    0.939699 1\\nH      H       12     0.275264    0.328538    0.938779 1\\nH      H       12     0.562820    0.318864    0.935357 1\\nH      H       12     0.724731    0.318834    0.933780 1\\nH      H       12     0.806645    0.387763    0.813757 1\\nH      H       12     0.724778    0.456992    0.693452 1\\nH      H       12     0.562868    0.457022    0.691845 1\\nC      C       12     0.186682    0.266454    0.611941 1\\nC      C       12     0.256792    0.311830    0.578197 1\\nC      C       12     0.256070    0.404585    0.578391 1\\nC      C       12     0.185011    0.451370    0.611665 1\\nC      C       12     0.116757    0.404560    0.645664 1\\nC      C       12     0.116051    0.311805    0.645823 1\\nC      C       12     0.186105    0.548219    0.611318 1\\nC      C       12     0.119086    0.595455    0.650178 1\\nC      C       12     0.118525    0.688210    0.650681 1\\nC      C       12     0.186579    0.733587    0.611913 1\\nC      C       12     0.254250    0.688237    0.573479 1\\nC      C       12     0.253706    0.595482    0.573948 1\\nH      H       12     0.186246    0.193396    0.612022 1\\nH      H       12     0.311629    0.275309    0.552545 1\\nH      H       12     0.312520    0.437220    0.551266 1\\nH      H       12     0.060301    0.437175    0.672801 1\\nH      H       12     0.061221    0.275264    0.671462 1\\nH      H       12     0.064643    0.562820    0.681136 1\\nH      H       12     0.066220    0.724731    0.681166 1\\nH      H       12     0.186243    0.806645    0.612237 1\\nH      H       12     0.306548    0.724778    0.543008 1\\nH      H       12     0.308155    0.562868    0.542978 1\\nC      C       12     0.186682    0.733546    0.388059 1\\nC      C       12     0.256792    0.688170    0.421803 1\\nC      C       12     0.256070    0.595415    0.421609 1\\nC      C       12     0.185011    0.548630    0.388335 1\\nC      C       12     0.116757    0.595440    0.354336 1\\nC      C       12     0.116051    0.688195    0.354177 1\\nC      C       12     0.186105    0.451781    0.388682 1\\nC      C       12     0.119086    0.404545    0.349822 1\\nC      C       12     0.118525    0.311790    0.349319 1\\nC      C       12     0.186579    0.266413    0.388087 1\\nC      C       12     0.254250    0.311763    0.426521 1\\nC      C       12     0.253706    0.404518    0.426052 1\\nH      H       12     0.186246    0.806604    0.387978 1\\nH      H       12     0.311629    0.724691    0.447455 1\\nH      H       12     0.312520    0.562780    0.448734 1\\nH      H       12     0.060301    0.562825    0.327199 1\\nH      H       12     0.061221    0.724736    0.328538 1\\nH      H       12     0.064643    0.437180    0.318864 1\\nH      H       12     0.066220    0.275269    0.318834 1\\nH      H       12     0.186243    0.193355    0.387763 1\\nH      H       12     0.306548    0.275222    0.456992 1\\nH      H       12     0.308155    0.437132    0.457022 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12     0.275269    0.681166    0.933780 1\\nH      H       12     0.193355    0.612237    0.813757 1\\nH      H       12     0.275222    0.543008    0.693452 1\\nH      H       12     0.437132    0.542978    0.691845 1\\nC      C       12     0.266454    0.388059    0.813318 1\\nC      C       12     0.311830    0.421803    0.743208 1\\nC      C       12     0.404585    0.421609    0.743930 1\\nC      C       12     0.451370    0.388335    0.814989 1\\nC      C       12     0.404560    0.354336    0.883243 1\\nC      C       12     0.311805    0.354177    0.883949 1\\nC      C       12     0.548219    0.388682    0.813895 1\\nC      C       12     0.595455    0.349822    0.880914 1\\nC      C       12     0.688210    0.349319    0.881475 1\\nC      C       12     0.733587    0.388087    0.813421 1\\nC      C       12     0.688237    0.426521    0.745750 1\\nC      C       12     0.595482    0.426052    0.746294 1\\nH      H       12     0.193396    0.387978    0.813754 1\\nH      H       12     0.275309    0.447455    0.688371 1\\nH      H       12     0.437220    0.448734    0.687480 1\\nH      H       12     0.437175    0.327199    0.939699 1\\nH      H       12     0.275264    0.328538    0.938779 1\\nH      H       12     0.562820    0.318864    0.935357 1\\nH      H       12     0.724731    0.318834    0.933780 1\\nH      H       12     0.806645    0.387763    0.813757 1\\nH      H       12     0.724778    0.456992    0.693452 1\\nH      H       12     0.562868    0.457022    0.691845 1\\nC      C       12     0.186682    0.266454    0.611941 1\\nC      C       12     0.256792    0.311830    0.578197 1\\nC      C       12     0.256070    0.404585    0.578391 1\\nC      C       12     0.185011    0.451370    0.611665 1\\nC      C       12     0.116757    0.404560    0.645664 1\\nC      C       12     0.116051    0.311805    0.645823 1\\nC      C       12     0.186105    0.548219    0.611318 1\\nC      C       12     0.119086    0.595455    0.650178 1\\nC      C       12     0.118525    0.688210    0.650681 1\\nC      C       12     0.186579    0.733587    0.611913 1\\nC      C       12     0.254250    0.688237    0.573479 1\\nC      C       12     0.253706    0.595482    0.573948 1\\nH      H       12     0.186246    0.193396    0.612022 1\\nH      H       12     0.311629    0.275309    0.552545 1\\nH      H       12     0.312520    0.437220    0.551266 1\\nH      H       12     0.060301    0.437175    0.672801 1\\nH      H       12     0.061221    0.275264    0.671462 1\\nH      H       12     0.064643    0.562820    0.681136 1\\nH      H       12     0.066220    0.724731    0.681166 1\\nH      H       12     0.186243    0.806645    0.612237 1\\nH      H       12     0.306548    0.724778    0.543008 1\\nH      H       12     0.308155    0.562868    0.542978 1\\nC      C       12     0.186682    0.733546    0.388059 1\\nC      C       12     0.256792    0.688170    0.421803 1\\nC      C       12     0.256070    0.595415    0.421609 1\\nC      C       12     0.185011    0.548630    0.388335 1\\nC      C       12     0.116757    0.595440    0.354336 1\\nC      C       12     0.116051    0.688195    0.354177 1\\nC      C       12     0.186105    0.451781    0.388682 1\\nC      C       12     0.119086    0.404545    0.349822 1\\nC      C       12     0.118525    0.311790    0.349319 1\\nC      C       12     0.186579    0.266413    0.388087 1\\nC      C       12     0.254250    0.311763    0.426521 1\\nC      C       12     0.253706    0.404518    0.426052 1\\nH      H       12     0.186246    0.806604    0.387978 1\\nH      H       12     0.311629    0.724691    0.447455 1\\nH      H       12     0.312520    0.562780    0.448734 1\\nH      H       12     0.060301    0.562825    0.327199 1\\nH      H       12     0.061221    0.724736    0.328538 1\\nH      H       12     0.064643    0.437180    0.318864 1\\nH      H       12     0.066220    0.275269    0.318834 1\\nH      H       12     0.186243    0.193355    0.387763 1\\nH      H       12     0.306548    0.275222    0.456992 1\\nH      H       12     0.308155    0.437132    0.457022 1\\nC      C       12     0.813318    0.733546    0.611941 1\\nC      C       12     0.743208    0.688170    0.578197 1\\nC      C       12     0.743930    0.595415    0.578391 1\\nC      C       12     0.814989    0.548630    0.611665 1\\nC      C       12     0.883243    0.595440    0.645664 1\\nC      C       12     0.883949    0.688195    0.645823 1\\nC      C       12     0.813895    0.451781    0.611318 1\\nC      C       12     0.880914    0.404545    0.650178 1\\nC      C       12     0.881475    0.311790    0.650681 1\\nC      C       12     0.813421    0.266413    0.611913 1\\nC      C       12     0.745750    0.311763    0.573479 1\\nC      C       12     0.746294    0.404518    0.573948 1\\nH      H       12     0.813754    0.806604    0.612022 1\\nH      H       12     0.688371    0.724691    0.552545 1\\nH      H       12     0.687480    0.562780    0.551266 1\\nH      H       12     0.939699    0.562825    0.672801 1\\nH      H       12     0.938779    0.724736    0.671462 1\\nH      H       12     0.935357    0.437180    0.681136 1\\nH      H       12     0.933780    0.275269    0.681166 1\\nH      H       12     0.813757    0.193355    0.612237 1\\nH      H       12     0.693452    0.275222    0.543008 1\\nH      H       12     0.691845    0.437132    0.542978 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12     0.275269    0.681166    0.933780 1\\nH      H       12     0.193355    0.612237    0.813757 1\\nH      H       12     0.275222    0.543008    0.693452 1\\nH      H       12     0.437132    0.542978    0.691845 1\\nC      C       12     0.266454    0.388059    0.813318 1\\nC      C       12     0.311830    0.421803    0.743208 1\\nC      C       12     0.404585    0.421609    0.743930 1\\nC      C       12     0.451370    0.388335    0.814989 1\\nC      C       12     0.404560    0.354336    0.883243 1\\nC      C       12     0.311805    0.354177    0.883949 1\\nC      C       12     0.548219    0.388682    0.813895 1\\nC      C       12     0.595455    0.349822    0.880914 1\\nC      C       12     0.688210    0.349319    0.881475 1\\nC      C       12     0.733587    0.388087    0.813421 1\\nC      C       12     0.688237    0.426521    0.745750 1\\nC      C       12     0.595482    0.426052    0.746294 1\\nH      H       12     0.193396    0.387978    0.813754 1\\nH      H       12     0.275309    0.447455    0.688371 1\\nH      H       12     0.437220    0.448734    0.687480 1\\nH      H       12     0.437175    0.327199    0.939699 1\\nH      H       12     0.275264    0.328538    0.938779 1\\nH      H       12     0.562820    0.318864    0.935357 1\\nH      H       12     0.724731    0.318834    0.933780 1\\nH      H       12     0.806645    0.387763    0.813757 1\\nH      H       12     0.724778    0.456992    0.693452 1\\nH      H       12     0.562868    0.457022    0.691845 1\\nC      C       12     0.186682    0.266454    0.611941 1\\nC      C       12     0.256792    0.311830    0.578197 1\\nC      C       12     0.256070    0.404585    0.578391 1\\nC      C       12     0.185011    0.451370    0.611665 1\\nC      C       12     0.116757    0.404560    0.645664 1\\nC      C       12     0.116051    0.311805    0.645823 1\\nC      C       12     0.186105    0.548219    0.611318 1\\nC      C       12     0.119086    0.595455    0.650178 1\\nC      C       12     0.118525    0.688210    0.650681 1\\nC      C       12     0.186579    0.733587    0.611913 1\\nC      C       12     0.254250    0.688237    0.573479 1\\nC      C       12     0.253706    0.595482    0.573948 1\\nH      H       12     0.186246    0.193396    0.612022 1\\nH      H       12     0.311629    0.275309    0.552545 1\\nH      H       12     0.312520    0.437220    0.551266 1\\nH      H       12     0.060301    0.437175    0.672801 1\\nH      H       12     0.061221    0.275264    0.671462 1\\nH      H       12     0.064643    0.562820    0.681136 1\\nH      H       12     0.066220    0.724731    0.681166 1\\nH      H       12     0.186243    0.806645    0.612237 1\\nH      H       12     0.306548    0.724778    0.543008 1\\nH      H       12     0.308155    0.562868    0.542978 1\\nC      C       12     0.186682    0.733546    0.388059 1\\nC      C       12     0.256792    0.688170    0.421803 1\\nC      C       12     0.256070    0.595415    0.421609 1\\nC      C       12     0.185011    0.548630    0.388335 1\\nC      C       12     0.116757    0.595440    0.354336 1\\nC      C       12     0.116051    0.688195    0.354177 1\\nC      C       12     0.186105    0.451781    0.388682 1\\nC      C       12     0.119086    0.404545    0.349822 1\\nC      C       12     0.118525    0.311790    0.349319 1\\nC      C       12     0.186579    0.266413    0.388087 1\\nC      C       12     0.254250    0.311763    0.426521 1\\nC      C       12     0.253706    0.404518    0.426052 1\\nH      H       12     0.186246    0.806604    0.387978 1\\nH      H       12     0.311629    0.724691    0.447455 1\\nH      H       12     0.312520    0.562780    0.448734 1\\nH      H       12     0.060301    0.562825    0.327199 1\\nH      H       12     0.061221    0.724736    0.328538 1\\nH      H       12     0.064643    0.437180    0.318864 1\\nH      H       12     0.066220    0.275269    0.318834 1\\nH      H       12     0.186243    0.193355    0.387763 1\\nH      H       12     0.306548    0.275222    0.456992 1\\nH      H       12     0.308155    0.437132    0.457022 1\\nC      C       12     0.813318    0.733546    0.611941 1\\nC      C       12     0.743208    0.688170    0.578197 1\\nC      C       12     0.743930    0.595415    0.578391 1\\nC      C       12     0.814989    0.548630    0.611665 1\\nC      C       12     0.883243    0.595440    0.645664 1\\nC      C       12     0.883949    0.688195    0.645823 1\\nC      C       12     0.813895    0.451781    0.611318 1\\nC      C       12     0.880914    0.404545    0.650178 1\\nC      C       12     0.881475    0.311790    0.650681 1\\nC      C       12     0.813421    0.266413    0.611913 1\\nC      C       12     0.745750    0.311763    0.573479 1\\nC      C       12     0.746294    0.404518    0.573948 1\\nH      H       12     0.813754    0.806604    0.612022 1\\nH      H       12     0.688371    0.724691    0.552545 1\\nH      H       12     0.687480    0.562780    0.551266 1\\nH      H       12     0.939699    0.562825    0.672801 1\\nH      H       12     0.938779    0.724736    0.671462 1\\nH      H       12     0.935357    0.437180    0.681136 1\\nH      H       12     0.933780    0.275269    0.681166 1\\nH      H       12     0.813757    0.193355    0.612237 1\\nH      H       12     0.693452    0.275222    0.543008 1\\nH      H       12     0.691845    0.437132    0.542978 1\\nC      C       12     0.813318    0.266454    0.388059 1\\nC      C       12     0.743208    0.311830    0.421803 1\\nC      C       12     0.743930    0.404585    0.421609 1\\nC      C       12     0.814989    0.451370    0.388335 1\\nC      C       12     0.883243    0.404560    0.354336 1\\nC      C       12     0.883949    0.311805    0.354177 1\\nC      C       12     0.813895    0.548219    0.388682 1\\nC      C       12     0.880914    0.595455    0.349822 1\\nC      C       12     0.881475    0.688210    0.349319 1\\nC      C       12     0.813421    0.733587    0.388087 1\\nC      C       12     0.745750    0.688237    0.426521 1\\nC      C       12     0.746294    0.595482    0.426052 1\\nH      H       12     0.813754    0.193396    0.387978 1\\nH      H       12     0.688371    0.275309    0.447455 1\\nH      H       12     0.687480    0.437220    0.448734 1\\nH      H       12     0.939699    0.437175    0.327199 1\\nH      H       12     0.938779    0.275264    0.328538 1\\nH      H       12     0.935357    0.562820    0.318864 1\\nH      H       12     0.933780    0.724731    0.318834 1\\nH      H       12     0.813757    0.806645    0.387763 1\\nH      H       12     0.693452    0.724778    0.456992 1\\nH      H       12     0.691845    0.562868    0.457022 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C  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0.611913    0.186579    0.733587 1\\nC      C       12     0.573479    0.254250    0.688237 1\\nC      C       12     0.573948    0.253706    0.595482 1\\nH      H       12     0.612022    0.186246    0.193396 1\\nH      H       12     0.552545    0.311629    0.275309 1\\nH      H       12     0.551266    0.312520    0.437220 1\\nH      H       12     0.672801    0.060301    0.437175 1\\nH      H       12     0.671462    0.061221    0.275264 1\\nH      H       12     0.681136    0.064643    0.562820 1\\nH      H       12     0.681166    0.066220    0.724731 1\\nH      H       12     0.612237    0.186243    0.806645 1\\nH      H       12     0.543008    0.306548    0.724778 1\\nH      H       12     0.542978    0.308155    0.562868 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        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12     0.118525    0.688210    0.650681 1\\nC      C       12     0.186579    0.733587    0.611913 1\\nC      C       12     0.254250    0.688237    0.573479 1\\nC      C       12     0.253706    0.595482    0.573948 1\\nH      H       12     0.186246    0.193396    0.612022 1\\nH      H       12     0.311629    0.275309    0.552545 1\\nH      H       12     0.312520    0.437220    0.551266 1\\nH      H       12     0.060301    0.437175    0.672801 1\\nH      H       12     0.061221    0.275264    0.671462 1\\nH      H       12     0.064643    0.562820    0.681136 1\\nH      H       12     0.066220    0.724731    0.681166 1\\nH      H       12     0.186243    0.806645    0.612237 1\\nH      H       12     0.306548    0.724778    0.543008 1\\nH      H       12     0.308155    0.562868    0.542978 1\\nC      C       12     0.186682    0.733546    0.388059 1\\nC      C       12     0.256792    0.688170    0.421803 1\\nC      C       12     0.256070    0.595415    0.421609 1\\nC      C       12     0.185011    0.548630    0.388335 1\\nC      C       12     0.116757    0.595440    0.354336 1\\nC      C       12     0.116051    0.688195    0.354177 1\\nC      C       12     0.186105    0.451781    0.388682 1\\nC      C       12     0.119086    0.404545    0.349822 1\\nC      C       12     0.118525    0.311790    0.349319 1\\nC      C       12     0.186579    0.266413    0.388087 1\\nC      C       12     0.254250    0.311763    0.426521 1\\nC      C       12     0.253706    0.404518    0.426052 1\\nH      H       12     0.186246    0.806604    0.387978 1\\nH      H       12     0.311629    0.724691    0.447455 1\\nH      H       12     0.312520    0.562780    0.448734 1\\nH      H       12     0.060301    0.562825    0.327199 1\\nH      H       12     0.061221    0.724736    0.328538 1\\nH      H       12     0.064643    0.437180    0.318864 1\\nH      H       12     0.066220    0.275269    0.318834 1\\nH      H       12     0.186243    0.193355    0.387763 1\\nH      H       12     0.306548    0.275222    0.456992 1\\nH      H       12     0.308155    0.437132    0.457022 1\\nC      C       12     0.813318    0.733546    0.611941 1\\nC      C       12     0.743208    0.688170    0.578197 1\\nC      C       12     0.743930    0.595415    0.578391 1\\nC      C       12     0.814989    0.548630    0.611665 1\\nC      C       12     0.883243    0.595440    0.645664 1\\nC      C       12     0.883949    0.688195    0.645823 1\\nC      C       12     0.813895    0.451781    0.611318 1\\nC      C       12     0.880914    0.404545    0.650178 1\\nC      C       12     0.881475    0.311790    0.650681 1\\nC      C       12     0.813421    0.266413    0.611913 1\\nC      C       12     0.745750    0.311763    0.573479 1\\nC      C       12     0.746294    0.404518    0.573948 1\\nH      H       12     0.813754    0.806604    0.612022 1\\nH      H       12     0.688371    0.724691    0.552545 1\\nH      H       12     0.687480    0.562780    0.551266 1\\nH      H       12     0.939699    0.562825    0.672801 1\\nH      H       12     0.938779    0.724736    0.671462 1\\nH      H       12     0.935357    0.437180    0.681136 1\\nH      H       12     0.933780    0.275269    0.681166 1\\nH      H       12     0.813757    0.193355    0.612237 1\\nH      H       12     0.693452    0.275222    0.543008 1\\nH      H       12     0.691845    0.437132    0.542978 1\\nC      C       12     0.813318    0.266454    0.388059 1\\nC      C       12     0.743208    0.311830    0.421803 1\\nC      C       12     0.743930    0.404585    0.421609 1\\nC      C       12     0.814989    0.451370    0.388335 1\\nC      C       12     0.883243    0.404560    0.354336 1\\nC      C       12     0.883949    0.311805    0.354177 1\\nC      C       12     0.813895    0.548219    0.388682 1\\nC      C       12     0.880914    0.595455    0.349822 1\\nC      C       12     0.881475    0.688210    0.349319 1\\nC      C       12     0.813421    0.733587    0.388087 1\\nC      C       12     0.745750    0.688237    0.426521 1\\nC      C       12     0.746294    0.595482    0.426052 1\\nH      H       12     0.813754    0.193396    0.387978 1\\nH      H       12     0.688371    0.275309    0.447455 1\\nH      H       12     0.687480    0.437220    0.448734 1\\nH      H       12     0.939699    0.437175    0.327199 1\\nH      H       12     0.938779    0.275264    0.328538 1\\nH      H       12     0.935357    0.562820    0.318864 1\\nH      H       12     0.933780    0.724731    0.318834 1\\nH      H       12     0.813757    0.806645    0.387763 1\\nH      H       12     0.693452    0.724778    0.456992 1\\nH      H       12     0.691845    0.562868    0.457022 1\\nC      C       12     0.611941    0.186682    0.266454 1\\nC      C       12     0.578197    0.256792    0.311830 1\\nC      C       12     0.578391    0.256070    0.404585 1\\nC      C       12     0.611665    0.185011    0.451370 1\\nC      C       12     0.645664    0.116757    0.404560 1\\nC      C       12     0.645823    0.116051    0.311805 1\\nC      C       12     0.611318    0.186105    0.548219 1\\nC      C       12     0.650178    0.119086    0.595455 1\\nC      C       12     0.650681    0.118525    0.688210 1\\nC      C       12     0.611913    0.186579    0.733587 1\\nC      C       12     0.573479    0.254250    0.688237 1\\nC      C       12     0.573948    0.253706    0.595482 1\\nH      H       12     0.612022    0.186246    0.193396 1\\nH      H       12     0.552545    0.311629    0.275309 1\\nH      H       12     0.551266    0.312520    0.437220 1\\nH      H       12     0.672801    0.060301    0.437175 1\\nH      H       12     0.671462    0.061221    0.275264 1\\nH      H       12     0.681136    0.064643    0.562820 1\\nH      H       12     0.681166    0.066220    0.724731 1\\nH      H       12     0.612237    0.186243    0.806645 1\\nH      H       12     0.543008    0.306548    0.724778 1\\nH      H       12     0.542978    0.308155    0.562868 1\\nC      C       12     0.388059    0.186682    0.733546 1\\nC      C       12     0.421803    0.256792    0.688170 1\\nC      C       12     0.421609    0.256070    0.595415 1\\nC      C       12     0.388335    0.185011    0.548630 1\\nC      C       12     0.354336    0.116757    0.595440 1\\nC      C       12     0.354177    0.116051    0.688195 1\\nC      C       12     0.388682    0.186105    0.451781 1\\nC      C       12     0.349822    0.119086    0.404545 1\\nC      C       12     0.349319    0.118525    0.311790 1\\nC      C       12     0.388087    0.186579    0.266413 1\\nC      C       12     0.426521    0.254250    0.311763 1\\nC      C       12     0.426052    0.253706    0.404518 1\\nH      H       12     0.387978    0.186246    0.806604 1\\nH      H       12     0.447455    0.311629    0.724691 1\\nH      H       12     0.448734    0.312520    0.562780 1\\nH      H       12     0.327199    0.060301    0.562825 1\\nH      H       12     0.328538    0.061221    0.724736 1\\nH      H       12     0.318864    0.064643    0.437180 1\\nH      H       12     0.318834    0.066220    0.275269 1\\nH      H       12     0.387763    0.186243    0.193355 1\\nH      H       12     0.456992    0.306548    0.275222 1\\nH      H       12     0.457022    0.308155    0.437132 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12     0.275269    0.681166    0.933780 1\\nH      H       12     0.193355    0.612237    0.813757 1\\nH      H       12     0.275222    0.543008    0.693452 1\\nH      H       12     0.437132    0.542978    0.691845 1\\nC      C       12     0.266454    0.388059    0.813318 1\\nC      C       12     0.311830    0.421803    0.743208 1\\nC      C       12     0.404585    0.421609    0.743930 1\\nC      C       12     0.451370    0.388335    0.814989 1\\nC    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    H       12     0.562868    0.457022    0.691845 1\\nC      C       12     0.186682    0.266454    0.611941 1\\nC      C       12     0.256792    0.311830    0.578197 1\\nC      C       12     0.256070    0.404585    0.578391 1\\nC      C       12     0.185011    0.451370    0.611665 1\\nC      C       12     0.116757    0.404560    0.645664 1\\nC      C       12     0.116051    0.311805    0.645823 1\\nC      C       12     0.186105    0.548219    0.611318 1\\nC      C       12     0.119086    0.595455    0.650178 1\\nC      C       12     0.118525    0.688210    0.650681 1\\nC      C       12     0.186579    0.733587    0.611913 1\\nC      C       12     0.254250    0.688237    0.573479 1\\nC      C       12     0.253706    0.595482    0.573948 1\\nH      H       12     0.186246    0.193396    0.612022 1\\nH      H       12     0.311629    0.275309    0.552545 1\\nH      H       12     0.312520    0.437220    0.551266 1\\nH      H       12     0.060301    0.437175    0.672801 1\\nH      H       12     0.061221    0.275264    0.671462 1\\nH      H       12     0.064643    0.562820    0.681136 1\\nH      H       12     0.066220    0.724731    0.681166 1\\nH      H       12     0.186243    0.806645    0.612237 1\\nH      H       12     0.306548    0.724778    0.543008 1\\nH      H       12     0.308155    0.562868    0.542978 1\\nC      C       12     0.186682    0.733546    0.388059 1\\nC      C       12     0.256792    0.688170    0.421803 1\\nC      C       12     0.256070    0.595415    0.421609 1\\nC      C       12     0.185011    0.548630    0.388335 1\\nC      C       12     0.116757    0.595440    0.354336 1\\nC      C       12     0.116051    0.688195    0.354177 1\\nC      C       12     0.186105    0.451781    0.388682 1\\nC      C       12     0.119086    0.404545    0.349822 1\\nC      C       12     0.118525    0.311790    0.349319 1\\nC      C       12     0.186579    0.266413    0.388087 1\\nC      C       12     0.254250    0.311763    0.426521 1\\nC      C       12     0.253706    0.404518    0.426052 1\\nH      H       12     0.186246    0.806604    0.387978 1\\nH      H       12     0.311629    0.724691    0.447455 1\\nH      H       12     0.312520    0.562780    0.448734 1\\nH      H       12     0.060301    0.562825    0.327199 1\\nH      H       12     0.061221    0.724736    0.328538 1\\nH      H       12     0.064643    0.437180    0.318864 1\\nH      H       12     0.066220    0.275269    0.318834 1\\nH      H       12     0.186243    0.193355    0.387763 1\\nH      H       12     0.306548    0.275222    0.456992 1\\nH      H       12     0.308155    0.437132    0.457022 1\\nC      C       12     0.813318    0.733546    0.611941 1\\nC      C       12     0.743208    0.688170    0.578197 1\\nC      C       12     0.743930    0.595415    0.578391 1\\nC      C       12     0.814989    0.548630    0.611665 1\\nC      C       12     0.883243    0.595440    0.645664 1\\nC      C       12     0.883949    0.688195    0.645823 1\\nC      C       12     0.813895    0.451781    0.611318 1\\nC      C       12     0.880914    0.404545    0.650178 1\\nC      C       12     0.881475    0.311790    0.650681 1\\nC      C       12     0.813421    0.266413    0.611913 1\\nC      C       12     0.745750    0.311763    0.573479 1\\nC      C       12     0.746294    0.404518    0.573948 1\\nH      H       12     0.813754    0.806604    0.612022 1\\nH      H       12     0.688371    0.724691    0.552545 1\\nH      H       12     0.687480    0.562780    0.551266 1\\nH      H       12     0.939699    0.562825    0.672801 1\\nH      H       12     0.938779    0.724736    0.671462 1\\nH      H       12     0.935357    0.437180    0.681136 1\\nH      H       12     0.933780    0.275269    0.681166 1\\nH      H       12     0.813757    0.193355    0.612237 1\\nH      H       12     0.693452    0.275222    0.543008 1\\nH      H       12     0.691845    0.437132    0.542978 1\\nC      C       12     0.813318    0.266454    0.388059 1\\nC      C       12     0.743208    0.311830    0.421803 1\\nC      C       12     0.743930    0.404585    0.421609 1\\nC      C       12     0.814989    0.451370    0.388335 1\\nC      C       12     0.883243    0.404560    0.354336 1\\nC      C       12     0.883949    0.311805    0.354177 1\\nC      C       12     0.813895    0.548219    0.388682 1\\nC      C       12     0.880914    0.595455    0.349822 1\\nC      C       12     0.881475    0.688210    0.349319 1\\nC      C       12     0.813421    0.733587    0.388087 1\\nC      C       12     0.745750    0.688237    0.426521 1\\nC      C       12     0.746294    0.595482    0.426052 1\\nH      H       12     0.813754    0.193396    0.387978 1\\nH      H       12     0.688371    0.275309    0.447455 1\\nH      H       12     0.687480    0.437220    0.448734 1\\nH      H       12     0.939699    0.437175    0.327199 1\\nH      H       12     0.938779    0.275264    0.328538 1\\nH      H       12     0.935357    0.562820    0.318864 1\\nH      H       12     0.933780    0.724731    0.318834 1\\nH      H       12     0.813757    0.806645    0.387763 1\\nH      H       12     0.693452    0.724778    0.456992 1\\nH      H       12     0.691845    0.562868    0.457022 1\\nC      C       12     0.611941    0.186682    0.266454 1\\nC      C       12     0.578197    0.256792    0.311830 1\\nC      C       12     0.578391    0.256070    0.404585 1\\nC      C       12     0.611665    0.185011    0.451370 1\\nC      C       12     0.645664    0.116757    0.404560 1\\nC      C       12     0.645823    0.116051    0.311805 1\\nC      C       12     0.611318    0.186105    0.548219 1\\nC      C       12     0.650178    0.119086    0.595455 1\\nC      C       12     0.650681    0.118525    0.688210 1\\nC      C       12     0.611913    0.186579    0.733587 1\\nC      C       12     0.573479    0.254250    0.688237 1\\nC      C       12     0.573948    0.253706    0.595482 1\\nH      H       12     0.612022    0.186246    0.193396 1\\nH      H       12     0.552545    0.311629    0.275309 1\\nH      H       12     0.551266    0.312520    0.437220 1\\nH      H       12     0.672801    0.060301    0.437175 1\\nH      H       12     0.671462    0.061221    0.275264 1\\nH      H       12     0.681136    0.064643    0.562820 1\\nH      H       12     0.681166    0.066220    0.724731 1\\nH      H       12     0.612237    0.186243    0.806645 1\\nH      H       12     0.543008    0.306548    0.724778 1\\nH      H       12     0.542978    0.308155    0.562868 1\\nC      C       12     0.388059    0.186682    0.733546 1\\nC      C       12     0.421803    0.256792    0.688170 1\\nC      C       12     0.421609    0.256070    0.595415 1\\nC      C       12     0.388335    0.185011    0.548630 1\\nC      C       12     0.354336    0.116757    0.595440 1\\nC      C       12     0.354177    0.116051    0.688195 1\\nC      C       12     0.388682    0.186105    0.451781 1\\nC      C       12     0.349822    0.119086    0.404545 1\\nC      C       12     0.349319    0.118525    0.311790 1\\nC      C       12     0.388087    0.186579    0.266413 1\\nC      C       12     0.426521    0.254250    0.311763 1\\nC      C       12     0.426052    0.253706    0.404518 1\\nH      H       12     0.387978    0.186246    0.806604 1\\nH      H       12     0.447455    0.311629    0.724691 1\\nH      H       12     0.448734    0.312520    0.562780 1\\nH      H       12     0.327199    0.060301    0.562825 1\\nH      H       12     0.328538    0.061221    0.724736 1\\nH      H       12     0.318864    0.064643    0.437180 1\\nH      H       12     0.318834    0.066220    0.275269 1\\nH      H       12     0.387763    0.186243    0.193355 1\\nH      H       12     0.456992    0.306548    0.275222 1\\nH      H       12     0.457022    0.308155    0.437132 1\\nC      C       12     0.611941    0.813318    0.733546 1\\nC      C       12     0.578197    0.743208    0.688170 1\\nC      C       12     0.578391    0.743930    0.595415 1\\nC      C       12     0.611665    0.814989    0.548630 1\\nC      C       12     0.645664    0.883243    0.595440 1\\nC      C       12     0.645823    0.883949    0.688195 1\\nC      C       12     0.611318    0.813895    0.451781 1\\nC      C       12     0.650178    0.880914    0.404545 1\\nC      C       12     0.650681    0.881475    0.311790 1\\nC      C       12     0.611913    0.813421    0.266413 1\\nC      C       12     0.573479    0.745750    0.311763 1\\nC      C       12     0.573948    0.746294    0.404518 1\\nH      H       12     0.612022    0.813754    0.806604 1\\nH      H       12     0.552545    0.688371    0.724691 1\\nH      H       12     0.551266    0.687480    0.562780 1\\nH      H       12     0.672801    0.939699    0.562825 1\\nH      H       12     0.671462    0.938779    0.724736 1\\nH      H       12     0.681136    0.935357    0.437180 1\\nH      H       12     0.681166    0.933780    0.275269 1\\nH      H       12     0.612237    0.813757    0.193355 1\\nH      H       12     0.543008    0.693452    0.275222 1\\nH      H       12     0.542978    0.691845    0.437132 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12     0.275269    0.681166    0.933780 1\\nH      H       12     0.193355    0.612237    0.813757 1\\nH      H       12     0.275222    0.543008    0.693452 1\\nH      H       12     0.437132    0.542978    0.691845 1\\nC      C       12     0.266454    0.388059    0.813318 1\\nC      C       12     0.311830    0.421803    0.743208 1\\nC      C       12     0.404585    0.421609    0.743930 1\\nC      C       12     0.451370    0.388335    0.814989 1\\nC      C       12     0.404560    0.354336    0.883243 1\\nC      C       12     0.311805    0.354177    0.883949 1\\nC      C       12     0.548219    0.388682    0.813895 1\\nC      C       12     0.595455    0.349822    0.880914 1\\nC      C       12     0.688210    0.349319    0.881475 1\\nC      C       12     0.733587    0.388087    0.813421 1\\nC      C       12     0.688237    0.426521    0.745750 1\\nC      C       12     0.595482    0.426052    0.746294 1\\nH      H       12     0.193396    0.387978    0.813754 1\\nH      H       12     0.275309    0.447455    0.688371 1\\nH      H       12     0.437220    0.448734    0.687480 1\\nH      H       12     0.437175    0.327199    0.939699 1\\nH      H       12     0.275264    0.328538    0.938779 1\\nH      H       12     0.562820    0.318864    0.935357 1\\nH      H       12     0.724731    0.318834    0.933780 1\\nH      H       12     0.806645    0.387763    0.813757 1\\nH      H       12     0.724778    0.456992    0.693452 1\\nH      H       12     0.562868    0.457022    0.691845 1\\nC      C       12     0.186682    0.266454    0.611941 1\\nC      C       12     0.256792    0.311830    0.578197 1\\nC      C       12     0.256070    0.404585    0.578391 1\\nC      C       12     0.185011    0.451370    0.611665 1\\nC      C       12     0.116757    0.404560    0.645664 1\\nC      C       12     0.116051    0.311805    0.645823 1\\nC      C       12     0.186105    0.548219    0.611318 1\\nC      C       12     0.119086    0.595455    0.650178 1\\nC      C       12     0.118525    0.688210    0.650681 1\\nC      C       12     0.186579    0.733587    0.611913 1\\nC      C       12     0.254250    0.688237    0.573479 1\\nC      C       12     0.253706    0.595482    0.573948 1\\nH      H       12     0.186246    0.193396    0.612022 1\\nH      H       12     0.311629    0.275309    0.552545 1\\nH      H       12     0.312520    0.437220    0.551266 1\\nH      H       12     0.060301    0.437175    0.672801 1\\nH      H       12     0.061221    0.275264    0.671462 1\\nH      H       12     0.064643    0.562820    0.681136 1\\nH      H       12     0.066220    0.724731    0.681166 1\\nH      H       12     0.186243    0.806645    0.612237 1\\nH      H       12     0.306548    0.724778    0.543008 1\\nH      H       12     0.308155    0.562868    0.542978 1\\nC      C       12     0.186682    0.733546    0.388059 1\\nC      C       12     0.256792    0.688170    0.421803 1\\nC      C       12     0.256070    0.595415    0.421609 1\\nC      C       12     0.185011    0.548630    0.388335 1\\nC      C       12     0.116757    0.595440    0.354336 1\\nC      C       12     0.116051    0.688195    0.354177 1\\nC      C       12     0.186105    0.451781    0.388682 1\\nC      C       12     0.119086    0.404545    0.349822 1\\nC      C       12     0.118525    0.311790    0.349319 1\\nC      C       12     0.186579    0.266413    0.388087 1\\nC      C       12     0.254250    0.311763    0.426521 1\\nC      C       12     0.253706    0.404518    0.426052 1\\nH      H       12     0.186246  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#\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12     0.275269    0.681166    0.933780 1\\nH      H       12     0.193355    0.612237    0.813757 1\\nH      H       12     0.275222    0.543008    0.693452 1\\nH      H       12     0.437132    0.542978    0.691845 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12     0.275269    0.681166    0.933780 1\\nH      H       12     0.193355    0.612237    0.813757 1\\nH      H       12     0.275222    0.543008    0.693452 1\\nH      H       12     0.437132    0.542978    0.691845 1\\nC      C       12     0.266454    0.388059    0.813318 1\\nC      C       12     0.311830    0.421803    0.743208 1\\nC      C       12     0.404585    0.421609    0.743930 1\\nC      C       12     0.451370    0.388335    0.814989 1\\nC      C       12     0.404560    0.354336    0.883243 1\\nC      C       12     0.311805    0.354177    0.883949 1\\nC      C       12     0.548219    0.388682    0.813895 1\\nC      C       12     0.595455    0.349822    0.880914 1\\nC      C       12     0.688210    0.349319    0.881475 1\\nC      C       12     0.733587    0.388087    0.813421 1\\nC      C       12     0.688237    0.426521    0.745750 1\\nC      C       12     0.595482    0.426052    0.746294 1\\nH      H       12     0.193396    0.387978    0.813754 1\\nH      H       12     0.275309    0.447455    0.688371 1\\nH      H       12     0.437220    0.448734    0.687480 1\\nH      H       12     0.437175    0.327199    0.939699 1\\nH      H       12     0.275264    0.328538    0.938779 1\\nH      H       12     0.562820    0.318864    0.935357 1\\nH      H       12     0.724731    0.318834    0.933780 1\\nH      H       12     0.806645    0.387763    0.813757 1\\nH      H       12     0.724778    0.456992    0.693452 1\\nH      H       12     0.562868    0.457022    0.691845 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12     0.275269    0.681166    0.933780 1\\nH      H       12     0.193355    0.612237    0.813757 1\\nH      H       12     0.275222    0.543008    0.693452 1\\nH      H       12     0.437132    0.542978    0.691845 1\\nC      C       12     0.266454    0.388059    0.813318 1\\nC      C       12     0.311830    0.421803    0.743208 1\\nC      C       12     0.404585    0.421609    0.743930 1\\nC      C       12     0.451370    0.388335    0.814989 1\\nC      C       12     0.404560    0.354336    0.883243 1\\nC      C       12     0.311805    0.354177    0.883949 1\\nC      C       12     0.548219    0.388682    0.813895 1\\nC      C       12     0.595455    0.349822    0.880914 1\\nC      C       12     0.688210    0.349319    0.881475 1\\nC      C       12     0.733587    0.388087    0.813421 1\\nC      C       12     0.688237    0.426521    0.745750 1\\nC      C       12     0.595482    0.426052    0.746294 1\\nH      H       12     0.193396    0.387978    0.813754 1\\nH      H       12     0.275309    0.447455    0.688371 1\\nH      H       12     0.437220    0.448734    0.687480 1\\nH      H       12     0.437175    0.327199    0.939699 1\\nH      H       12     0.275264    0.328538    0.938779 1\\nH      H       12     0.562820    0.318864    0.935357 1\\nH      H       12     0.724731    0.318834    0.933780 1\\nH      H       12     0.806645    0.387763    0.813757 1\\nH      H       12     0.724778    0.456992    0.693452 1\\nH      H       12     0.562868    0.457022    0.691845 1\\nC      C       12     0.186682    0.266454    0.611941 1\\nC      C       12     0.256792    0.311830    0.578197 1\\nC      C       12     0.256070    0.404585    0.578391 1\\nC      C       12     0.185011    0.451370    0.611665 1\\nC      C       12     0.116757    0.404560    0.645664 1\\nC      C       12     0.116051    0.311805    0.645823 1\\nC      C       12     0.186105    0.548219    0.611318 1\\nC      C       12     0.119086    0.595455    0.650178 1\\nC      C       12     0.118525    0.688210    0.650681 1\\nC      C       12     0.186579    0.733587    0.611913 1\\nC      C       12     0.254250    0.688237    0.573479 1\\nC      C       12     0.253706    0.595482    0.573948 1\\nH      H       12     0.186246    0.193396    0.612022 1\\nH      H       12     0.311629    0.275309    0.552545 1\\nH      H       12     0.312520    0.437220    0.551266 1\\nH      H       12     0.060301    0.437175    0.672801 1\\nH      H       12     0.061221    0.275264    0.671462 1\\nH      H       12     0.064643    0.562820    0.681136 1\\nH      H       12     0.066220    0.724731    0.681166 1\\nH      H       12     0.186243    0.806645    0.612237 1\\nH      H       12     0.306548    0.724778    0.543008 1\\nH      H       12     0.308155    0.562868    0.542978 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12     0.275269    0.681166    0.933780 1\\nH      H       12     0.193355    0.612237    0.813757 1\\nH      H       12     0.275222    0.543008    0.693452 1\\nH      H       12     0.437132    0.542978    0.691845 1\\nC      C       12     0.266454    0.388059    0.813318 1\\nC      C       12     0.311830    0.421803    0.743208 1\\nC      C       12     0.404585    0.421609    0.743930 1\\nC      C       12     0.451370    0.388335    0.814989 1\\nC      C       12     0.404560    0.354336    0.883243 1\\nC      C       12     0.311805    0.354177    0.883949 1\\nC      C       12     0.548219    0.388682    0.813895 1\\nC      C       12     0.595455    0.349822    0.880914 1\\nC      C       12     0.688210    0.349319    0.881475 1\\nC      C       12     0.733587    0.388087    0.813421 1\\nC      C       12     0.688237    0.426521    0.745750 1\\nC      C       12     0.595482    0.426052    0.746294 1\\nH      H       12     0.193396    0.387978    0.813754 1\\nH      H       12     0.275309    0.447455    0.688371 1\\nH      H       12     0.437220    0.448734    0.687480 1\\nH      H       12     0.437175    0.327199    0.939699 1\\nH      H       12     0.275264    0.328538    0.938779 1\\nH      H       12     0.562820    0.318864    0.935357 1\\nH      H       12     0.724731    0.318834    0.933780 1\\nH      H       12     0.806645    0.387763    0.813757 1\\nH      H       12     0.724778    0.456992    0.693452 1\\nH      H       12     0.562868    0.457022    0.691845 1\\nC      C       12     0.186682    0.266454    0.611941 1\\nC      C       12     0.256792    0.311830    0.578197 1\\nC      C       12     0.256070    0.404585    0.578391 1\\nC      C       12     0.185011    0.451370    0.611665 1\\nC      C       12     0.116757    0.404560    0.645664 1\\nC      C       12     0.116051    0.311805    0.645823 1\\nC      C       12     0.186105    0.548219    0.611318 1\\nC      C       12     0.119086    0.595455    0.650178 1\\nC      C       12     0.118525    0.688210    0.650681 1\\nC      C       12     0.186579    0.733587    0.611913 1\\nC      C       12     0.254250    0.688237    0.573479 1\\nC      C       12     0.253706    0.595482    0.573948 1\\nH      H       12     0.186246    0.193396    0.612022 1\\nH      H       12     0.311629    0.275309    0.552545 1\\nH      H       12     0.312520    0.437220    0.551266 1\\nH      H       12     0.060301    0.437175    0.672801 1\\nH      H       12     0.061221    0.275264    0.671462 1\\nH      H       12     0.064643    0.562820    0.681136 1\\nH      H       12     0.066220    0.724731    0.681166 1\\nH      H       12     0.186243    0.806645    0.612237 1\\nH      H       12     0.306548    0.724778    0.543008 1\\nH      H       12     0.308155    0.562868    0.542978 1\\nC      C       12     0.186682    0.733546    0.388059 1\\nC      C       12     0.256792    0.688170    0.421803 1\\nC      C       12     0.256070    0.595415    0.421609 1\\nC      C       12     0.185011    0.548630    0.388335 1\\nC      C       12     0.116757    0.595440    0.354336 1\\nC      C       12     0.116051    0.688195    0.354177 1\\nC      C       12     0.186105    0.451781    0.388682 1\\nC      C       12     0.119086    0.404545    0.349822 1\\nC      C       12     0.118525    0.311790    0.349319 1\\nC      C       12     0.186579    0.266413    0.388087 1\\nC      C       12     0.254250    0.311763    0.426521 1\\nC      C       12     0.253706    0.404518    0.426052 1\\nH      H       12     0.186246    0.806604    0.387978 1\\nH      H       12     0.311629    0.724691    0.447455 1\\nH      H       12     0.312520    0.562780    0.448734 1\\nH      H       12     0.060301    0.562825    0.327199 1\\nH      H       12     0.061221    0.724736    0.328538 1\\nH      H       12     0.064643    0.437180    0.318864 1\\nH      H       12     0.066220    0.275269    0.318834 1\\nH      H       12     0.186243    0.193355    0.387763 1\\nH      H       12     0.306548    0.275222    0.456992 1\\nH      H       12     0.308155    0.437132    0.457022 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12     0.275269    0.681166    0.933780 1\\nH      H       12     0.193355    0.612237    0.813757 1\\nH      H       12     0.275222    0.543008    0.693452 1\\nH      H       12     0.437132    0.542978    0.691845 1\\nC      C       12     0.266454    0.388059    0.813318 1\\nC      C       12     0.311830    0.421803    0.743208 1\\nC      C       12     0.404585    0.421609    0.743930 1\\nC      C       12     0.451370    0.388335    0.814989 1\\nC      C       12     0.404560    0.354336    0.883243 1\\nC      C       12     0.311805    0.354177    0.883949 1\\nC      C       12     0.548219    0.388682    0.813895 1\\nC      C       12     0.595455    0.349822    0.880914 1\\nC      C       12     0.688210    0.349319    0.881475 1\\nC      C       12     0.733587    0.388087    0.813421 1\\nC      C       12     0.688237    0.426521    0.745750 1\\nC      C       12     0.595482    0.426052    0.746294 1\\nH      H       12     0.193396    0.387978    0.813754 1\\nH      H       12     0.275309    0.447455    0.688371 1\\nH      H       12     0.437220    0.448734    0.687480 1\\nH      H       12     0.437175    0.327199    0.939699 1\\nH      H       12     0.275264    0.328538    0.938779 1\\nH      H       12     0.562820    0.318864    0.935357 1\\nH      H       12     0.724731    0.318834    0.933780 1\\nH      H       12     0.806645    0.387763    0.813757 1\\nH      H       12     0.724778    0.456992    0.693452 1\\nH      H       12     0.562868    0.457022    0.691845 1\\nC      C       12     0.186682    0.266454    0.611941 1\\nC      C       12     0.256792    0.311830    0.578197 1\\nC      C       12     0.256070    0.404585    0.578391 1\\nC      C       12     0.185011    0.451370    0.611665 1\\nC      C       12     0.116757    0.404560    0.645664 1\\nC      C       12     0.116051    0.311805    0.645823 1\\nC      C       12     0.186105    0.548219    0.611318 1\\nC      C       12     0.119086    0.595455    0.650178 1\\nC      C       12     0.118525    0.688210    0.650681 1\\nC      C       12     0.186579    0.733587    0.611913 1\\nC      C       12     0.254250    0.688237    0.573479 1\\nC      C       12     0.253706    0.595482    0.573948 1\\nH      H       12     0.186246    0.193396    0.612022 1\\nH      H       12     0.311629    0.275309    0.552545 1\\nH      H       12     0.312520    0.437220    0.551266 1\\nH      H       12     0.060301    0.437175    0.672801 1\\nH      H       12     0.061221    0.275264    0.671462 1\\nH      H       12     0.064643    0.562820    0.681136 1\\nH      H       12     0.066220    0.724731    0.681166 1\\nH      H       12     0.186243    0.806645    0.612237 1\\nH      H       12     0.306548    0.724778    0.543008 1\\nH      H       12     0.308155    0.562868    0.542978 1\\nC      C       12     0.186682    0.733546    0.388059 1\\nC      C       12     0.256792    0.688170    0.421803 1\\nC      C       12     0.256070    0.595415    0.421609 1\\nC      C       12     0.185011    0.548630    0.388335 1\\nC      C       12     0.116757    0.595440    0.354336 1\\nC      C       12     0.116051    0.688195    0.354177 1\\nC      C       12     0.186105    0.451781    0.388682 1\\nC      C       12     0.119086    0.404545    0.349822 1\\nC      C       12     0.118525    0.311790    0.349319 1\\nC      C       12     0.186579    0.266413    0.388087 1\\nC      C       12     0.254250    0.311763    0.426521 1\\nC      C       12     0.253706    0.404518    0.426052 1\\nH      H       12     0.186246    0.806604    0.387978 1\\nH      H       12     0.311629    0.724691    0.447455 1\\nH      H       12     0.312520    0.562780    0.448734 1\\nH      H       12     0.060301    0.562825    0.327199 1\\nH      H       12     0.061221    0.724736    0.328538 1\\nH      H       12     0.064643    0.437180    0.318864 1\\nH      H       12     0.066220    0.275269    0.318834 1\\nH      H       12     0.186243    0.193355    0.387763 1\\nH      H       12     0.306548    0.275222    0.456992 1\\nH      H       12     0.308155    0.437132    0.457022 1\\nC      C       12     0.813318    0.733546    0.611941 1\\nC      C       12     0.743208    0.688170    0.578197 1\\nC      C       12     0.743930    0.595415    0.578391 1\\nC      C       12     0.814989    0.548630    0.611665 1\\nC      C       12     0.883243    0.595440    0.645664 1\\nC      C       12     0.883949    0.688195    0.645823 1\\nC      C       12     0.813895    0.451781    0.611318 1\\nC      C       12     0.880914    0.404545    0.650178 1\\nC      C       12     0.881475    0.311790    0.650681 1\\nC      C       12     0.813421    0.266413    0.611913 1\\nC      C       12     0.745750    0.311763    0.573479 1\\nC      C       12     0.746294    0.404518    0.573948 1\\nH      H       12     0.813754    0.806604    0.612022 1\\nH      H       12     0.688371    0.724691    0.552545 1\\nH      H       12     0.687480    0.562780    0.551266 1\\nH      H       12     0.939699    0.562825    0.672801 1\\nH      H       12     0.938779    0.724736    0.671462 1\\nH      H       12     0.935357    0.437180    0.681136 1\\nH      H       12     0.933780    0.275269    0.681166 1\\nH      H       12     0.813757    0.193355    0.612237 1\\nH      H       12     0.693452    0.275222    0.543008 1\\nH      H       12     0.691845    0.437132    0.542978 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12     0.275269    0.681166    0.933780 1\\nH      H       12     0.193355    0.612237    0.813757 1\\nH      H       12     0.275222    0.543008    0.693452 1\\nH      H       12     0.437132    0.542978    0.691845 1\\nC      C       12     0.266454    0.388059    0.813318 1\\nC      C       12     0.311830    0.421803    0.743208 1\\nC      C       12     0.404585    0.421609    0.743930 1\\nC      C       12     0.451370    0.388335    0.814989 1\\nC      C       12     0.404560    0.354336    0.883243 1\\nC      C       12     0.311805    0.354177    0.883949 1\\nC      C       12     0.548219    0.388682    0.813895 1\\nC      C       12     0.595455    0.349822    0.880914 1\\nC      C       12     0.688210    0.349319    0.881475 1\\nC      C       12     0.733587    0.388087    0.813421 1\\nC      C       12     0.688237    0.426521    0.745750 1\\nC      C       12     0.595482    0.426052    0.746294 1\\nH      H       12     0.193396    0.387978    0.813754 1\\nH      H       12     0.275309    0.447455    0.688371 1\\nH      H       12     0.437220    0.448734    0.687480 1\\nH      H       12     0.437175    0.327199    0.939699 1\\nH      H       12     0.275264    0.328538    0.938779 1\\nH      H       12     0.562820    0.318864    0.935357 1\\nH      H       12     0.724731    0.318834    0.933780 1\\nH      H       12     0.806645    0.387763    0.813757 1\\nH      H       12     0.724778    0.456992    0.693452 1\\nH      H       12     0.562868    0.457022    0.691845 1\\nC      C       12     0.186682    0.266454    0.611941 1\\nC      C       12     0.256792    0.311830    0.578197 1\\nC      C       12     0.256070    0.404585    0.578391 1\\nC      C       12     0.185011    0.451370    0.611665 1\\nC      C       12     0.116757    0.404560    0.645664 1\\nC      C       12     0.116051    0.311805    0.645823 1\\nC      C       12     0.186105    0.548219    0.611318 1\\nC      C       12     0.119086    0.595455    0.650178 1\\nC      C       12     0.118525    0.688210    0.650681 1\\nC      C       12     0.186579    0.733587    0.611913 1\\nC      C       12     0.254250    0.688237    0.573479 1\\nC      C       12     0.253706    0.595482    0.573948 1\\nH      H       12     0.186246    0.193396    0.612022 1\\nH      H       12     0.311629    0.275309    0.552545 1\\nH      H       12     0.312520    0.437220    0.551266 1\\nH      H       12     0.060301    0.437175    0.672801 1\\nH      H       12     0.061221    0.275264    0.671462 1\\nH      H       12     0.064643    0.562820    0.681136 1\\nH      H       12     0.066220    0.724731    0.681166 1\\nH      H       12     0.186243    0.806645    0.612237 1\\nH      H       12     0.306548    0.724778    0.543008 1\\nH      H       12     0.308155    0.562868    0.542978 1\\nC      C       12     0.186682    0.733546    0.388059 1\\nC      C       12     0.256792    0.688170    0.421803 1\\nC      C       12     0.256070    0.595415    0.421609 1\\nC      C       12     0.185011    0.548630    0.388335 1\\nC      C       12     0.116757    0.595440    0.354336 1\\nC      C       12     0.116051    0.688195    0.354177 1\\nC      C       12     0.186105    0.451781    0.388682 1\\nC      C       12     0.119086    0.404545    0.349822 1\\nC      C       12     0.118525    0.311790    0.349319 1\\nC      C       12     0.186579    0.266413    0.388087 1\\nC      C       12     0.254250    0.311763    0.426521 1\\nC      C       12     0.253706    0.404518    0.426052 1\\nH      H       12     0.186246    0.806604    0.387978 1\\nH      H       12     0.311629    0.724691    0.447455 1\\nH      H       12     0.312520    0.562780    0.448734 1\\nH      H       12     0.060301    0.562825    0.327199 1\\nH      H       12     0.061221    0.724736    0.328538 1\\nH      H       12     0.064643    0.437180    0.318864 1\\nH      H       12     0.066220    0.275269    0.318834 1\\nH      H       12     0.186243    0.193355    0.387763 1\\nH      H       12     0.306548    0.275222    0.456992 1\\nH      H       12     0.308155    0.437132    0.457022 1\\nC      C       12     0.813318    0.733546    0.611941 1\\nC      C       12     0.743208    0.688170    0.578197 1\\nC      C       12     0.743930    0.595415    0.578391 1\\nC      C       12     0.814989    0.548630    0.611665 1\\nC      C       12     0.883243    0.595440    0.645664 1\\nC      C       12     0.883949    0.688195    0.645823 1\\nC      C       12     0.813895    0.451781    0.611318 1\\nC      C       12     0.880914    0.404545    0.650178 1\\nC      C       12     0.881475    0.311790    0.650681 1\\nC      C       12     0.813421    0.266413    0.611913 1\\nC      C       12     0.745750    0.311763    0.573479 1\\nC      C       12     0.746294    0.404518    0.573948 1\\nH      H       12     0.813754    0.806604    0.612022 1\\nH      H       12     0.688371    0.724691    0.552545 1\\nH      H       12     0.687480    0.562780    0.551266 1\\nH      H       12     0.939699    0.562825    0.672801 1\\nH      H       12     0.938779    0.724736    0.671462 1\\nH      H       12     0.935357    0.437180    0.681136 1\\nH      H       12     0.933780    0.275269    0.681166 1\\nH      H       12     0.813757    0.193355    0.612237 1\\nH      H       12     0.693452    0.275222    0.543008 1\\nH      H       12     0.691845    0.437132    0.542978 1\\nC      C       12     0.813318    0.266454    0.388059 1\\nC      C       12     0.743208    0.311830    0.421803 1\\nC      C       12     0.743930    0.404585    0.421609 1\\nC      C       12     0.814989    0.451370    0.388335 1\\nC      C       12     0.883243    0.404560    0.354336 1\\nC      C       12     0.883949    0.311805    0.354177 1\\nC      C       12     0.813895    0.548219    0.388682 1\\nC      C       12     0.880914    0.595455    0.349822 1\\nC      C       12     0.881475    0.688210    0.349319 1\\nC      C       12     0.813421    0.733587    0.388087 1\\nC      C       12     0.745750    0.688237    0.426521 1\\nC      C       12     0.746294    0.595482    0.426052 1\\nH      H       12     0.813754    0.193396    0.387978 1\\nH      H       12     0.688371    0.275309    0.447455 1\\nH      H       12     0.687480    0.437220    0.448734 1\\nH      H       12     0.939699    0.437175    0.327199 1\\nH      H       12     0.938779    0.275264    0.328538 1\\nH      H       12     0.935357    0.562820    0.318864 1\\nH      H       12     0.933780    0.724731    0.318834 1\\nH      H       12     0.813757    0.806645    0.387763 1\\nH      H       12     0.693452    0.724778    0.456992 1\\nH      H       12     0.691845    0.562868    0.457022 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12     0.275269    0.681166    0.933780 1\\nH      H       12     0.193355    0.612237    0.813757 1\\nH      H       12     0.275222    0.543008    0.693452 1\\nH      H       12     0.437132    0.542978    0.691845 1\\nC      C       12     0.266454    0.388059    0.813318 1\\nC      C       12     0.311830    0.421803    0.743208 1\\nC      C       12     0.404585    0.421609    0.743930 1\\nC      C       12     0.451370    0.388335    0.814989 1\\nC      C       12     0.404560    0.354336    0.883243 1\\nC      C       12     0.311805    0.354177    0.883949 1\\nC      C       12     0.548219    0.388682    0.813895 1\\nC      C       12     0.595455    0.349822    0.880914 1\\nC      C       12     0.688210    0.349319    0.881475 1\\nC      C       12     0.733587    0.388087    0.813421 1\\nC      C       12     0.688237    0.426521    0.745750 1\\nC      C       12     0.595482    0.426052    0.746294 1\\nH      H       12     0.193396    0.387978    0.813754 1\\nH      H       12     0.275309    0.447455    0.688371 1\\nH      H       12     0.437220    0.448734    0.687480 1\\nH      H       12     0.437175    0.327199    0.939699 1\\nH      H       12     0.275264    0.328538    0.938779 1\\nH      H       12     0.562820    0.318864    0.935357 1\\nH      H       12     0.724731    0.318834    0.933780 1\\nH      H       12     0.806645    0.387763    0.813757 1\\nH      H       12     0.724778    0.456992    0.693452 1\\nH      H       12     0.562868    0.457022    0.691845 1\\nC      C       12     0.186682    0.266454    0.611941 1\\nC      C       12     0.256792    0.311830    0.578197 1\\nC      C       12     0.256070    0.404585    0.578391 1\\nC      C       12     0.185011    0.451370    0.611665 1\\nC      C       12     0.116757    0.404560    0.645664 1\\nC      C       12     0.116051    0.311805    0.645823 1\\nC      C       12     0.186105    0.548219    0.611318 1\\nC      C       12     0.119086    0.595455    0.650178 1\\nC      C       12     0.118525    0.688210    0.650681 1\\nC      C       12     0.186579    0.733587    0.611913 1\\nC      C       12     0.254250    0.688237    0.573479 1\\nC      C       12     0.253706    0.595482    0.573948 1\\nH      H       12     0.186246    0.193396    0.612022 1\\nH      H       12     0.311629    0.275309    0.552545 1\\nH      H       12     0.312520    0.437220    0.551266 1\\nH      H       12     0.060301    0.437175    0.672801 1\\nH      H       12     0.061221    0.275264    0.671462 1\\nH      H       12     0.064643    0.562820    0.681136 1\\nH      H       12     0.066220    0.724731    0.681166 1\\nH      H       12     0.186243    0.806645    0.612237 1\\nH      H       12     0.306548    0.724778    0.543008 1\\nH      H       12     0.308155    0.562868    0.542978 1\\nC      C       12     0.186682    0.733546    0.388059 1\\nC      C       12     0.256792    0.688170    0.421803 1\\nC      C       12     0.256070    0.595415    0.421609 1\\nC      C       12     0.185011    0.548630    0.388335 1\\nC      C       12     0.116757    0.595440    0.354336 1\\nC      C       12     0.116051    0.688195    0.354177 1\\nC      C       12     0.186105    0.451781    0.388682 1\\nC      C       12     0.119086    0.404545    0.349822 1\\nC      C       12     0.118525    0.311790    0.349319 1\\nC      C       12     0.186579    0.266413    0.388087 1\\nC      C       12     0.254250    0.311763    0.426521 1\\nC      C       12     0.253706    0.404518    0.426052 1\\nH      H       12     0.186246    0.806604    0.387978 1\\nH      H       12     0.311629    0.724691    0.447455 1\\nH      H       12     0.312520    0.562780    0.448734 1\\nH      H       12     0.060301    0.562825    0.327199 1\\nH      H       12     0.061221    0.724736    0.328538 1\\nH      H       12     0.064643    0.437180    0.318864 1\\nH      H       12     0.066220    0.275269    0.318834 1\\nH      H       12     0.186243    0.193355    0.387763 1\\nH      H       12     0.306548    0.275222    0.456992 1\\nH      H       12     0.308155    0.437132    0.457022 1\\nC      C       12     0.813318    0.733546    0.611941 1\\nC      C       12     0.743208    0.688170    0.578197 1\\nC      C       12     0.743930    0.595415    0.578391 1\\nC      C       12     0.814989    0.548630    0.611665 1\\nC      C       12     0.883243    0.595440    0.645664 1\\nC      C       12     0.883949    0.688195    0.645823 1\\nC      C       12     0.813895    0.451781    0.611318 1\\nC      C       12     0.880914    0.404545    0.650178 1\\nC      C       12     0.881475    0.311790    0.650681 1\\nC      C       12     0.813421    0.266413    0.611913 1\\nC      C       12     0.745750    0.311763    0.573479 1\\nC      C       12     0.746294    0.404518    0.573948 1\\nH      H       12     0.813754    0.806604    0.612022 1\\nH      H       12     0.688371    0.724691    0.552545 1\\nH      H       12     0.687480    0.562780    0.551266 1\\nH      H       12     0.939699    0.562825    0.672801 1\\nH      H       12     0.938779    0.724736    0.671462 1\\nH      H       12     0.935357    0.437180    0.681136 1\\nH      H       12     0.933780    0.275269    0.681166 1\\nH      H       12     0.813757    0.193355    0.612237 1\\nH      H       12     0.693452    0.275222    0.543008 1\\nH      H       12     0.691845    0.437132    0.542978 1\\nC      C       12     0.813318    0.266454    0.388059 1\\nC      C       12     0.743208    0.311830    0.421803 1\\nC      C       12     0.743930    0.404585    0.421609 1\\nC      C       12     0.814989    0.451370    0.388335 1\\nC      C       12     0.883243    0.404560    0.354336 1\\nC      C       12     0.883949    0.311805    0.354177 1\\nC      C       12     0.813895    0.548219    0.388682 1\\nC      C       12     0.880914    0.595455    0.349822 1\\nC      C       12     0.881475    0.688210    0.349319 1\\nC      C       12     0.813421    0.733587    0.388087 1\\nC      C       12     0.745750    0.688237    0.426521 1\\nC      C       12     0.746294    0.595482    0.426052 1\\nH      H       12     0.813754    0.193396    0.387978 1\\nH      H       12     0.688371    0.275309    0.447455 1\\nH      H       12     0.687480    0.437220    0.448734 1\\nH      H       12     0.939699    0.437175    0.327199 1\\nH      H       12     0.938779    0.275264    0.328538 1\\nH      H       12     0.935357    0.562820    0.318864 1\\nH      H       12     0.933780    0.724731    0.318834 1\\nH      H       12     0.813757    0.806645    0.387763 1\\nH      H       12     0.693452    0.724778    0.456992 1\\nH      H       12     0.691845    0.562868    0.457022 1\\nC      C       12     0.611941    0.186682    0.266454 1\\nC      C       12     0.578197    0.256792    0.311830 1\\nC      C       12     0.578391    0.256070    0.404585 1\\nC      C       12     0.611665    0.185011    0.451370 1\\nC      C       12     0.645664    0.116757    0.404560 1\\nC      C       12     0.645823    0.116051    0.311805 1\\nC      C       12     0.611318    0.186105    0.548219 1\\nC      C       12     0.650178    0.119086    0.595455 1\\nC      C       12     0.650681    0.118525    0.688210 1\\nC      C       12     0.611913    0.186579    0.733587 1\\nC      C       12     0.573479    0.254250    0.688237 1\\nC      C       12     0.573948    0.253706    0.595482 1\\nH      H       12     0.612022    0.186246    0.193396 1\\nH      H       12     0.552545    0.311629    0.275309 1\\nH      H       12     0.551266    0.312520    0.437220 1\\nH      H       12     0.672801    0.060301    0.437175 1\\nH      H       12     0.671462    0.061221    0.275264 1\\nH      H       12     0.681136    0.064643    0.562820 1\\nH      H       12     0.681166    0.066220    0.724731 1\\nH      H       12     0.612237    0.186243    0.806645 1\\nH      H       12     0.543008    0.306548    0.724778 1\\nH      H       12     0.542978    0.308155    0.562868 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12   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    0.275309    0.447455    0.688371 1\\nH      H       12     0.437220    0.448734    0.687480 1\\nH      H       12     0.437175    0.327199    0.939699 1\\nH      H       12     0.275264    0.328538    0.938779 1\\nH      H       12     0.562820    0.318864    0.935357 1\\nH      H       12     0.724731    0.318834    0.933780 1\\nH      H       12     0.806645    0.387763    0.813757 1\\nH      H       12     0.724778    0.456992    0.693452 1\\nH      H       12     0.562868    0.457022    0.691845 1\\nC      C       12     0.186682    0.266454    0.611941 1\\nC      C       12     0.256792    0.311830    0.578197 1\\nC      C       12     0.256070    0.404585    0.578391 1\\nC      C       12     0.185011    0.451370    0.611665 1\\nC      C       12     0.116757    0.404560    0.645664 1\\nC      C       12     0.116051    0.311805    0.645823 1\\nC      C       12     0.186105    0.548219    0.611318 1\\nC      C       12     0.119086    0.595455    0.650178 1\\nC      C       12     0.118525    0.688210    0.650681 1\\nC      C       12     0.186579    0.733587    0.611913 1\\nC      C       12     0.254250    0.688237    0.573479 1\\nC      C       12     0.253706    0.595482    0.573948 1\\nH      H       12     0.186246    0.193396    0.612022 1\\nH      H       12     0.311629    0.275309    0.552545 1\\nH      H       12     0.312520    0.437220    0.551266 1\\nH      H       12     0.060301    0.437175    0.672801 1\\nH      H       12     0.061221    0.275264    0.671462 1\\nH      H       12     0.064643    0.562820    0.681136 1\\nH      H       12     0.066220    0.724731    0.681166 1\\nH      H       12     0.186243    0.806645    0.612237 1\\nH      H       12     0.306548    0.724778    0.543008 1\\nH      H       12     0.308155    0.562868    0.542978 1\\nC      C       12     0.186682    0.733546    0.388059 1\\nC      C       12     0.256792    0.688170    0.421803 1\\nC      C       12     0.256070    0.595415    0.421609 1\\nC      C       12     0.185011    0.548630    0.388335 1\\nC      C       12     0.116757    0.595440    0.354336 1\\nC      C       12     0.116051    0.688195    0.354177 1\\nC      C       12     0.186105    0.451781    0.388682 1\\nC      C       12     0.119086    0.404545    0.349822 1\\nC      C       12     0.118525    0.311790    0.349319 1\\nC      C       12     0.186579    0.266413    0.388087 1\\nC      C       12     0.254250    0.311763    0.426521 1\\nC      C       12     0.253706    0.404518    0.426052 1\\nH      H       12     0.186246    0.806604    0.387978 1\\nH      H       12     0.311629    0.724691    0.447455 1\\nH      H       12     0.312520    0.562780    0.448734 1\\nH      H       12     0.060301    0.562825    0.327199 1\\nH      H       12     0.061221    0.724736    0.328538 1\\nH      H       12     0.064643    0.437180    0.318864 1\\nH      H       12     0.066220    0.275269    0.318834 1\\nH      H       12     0.186243    0.193355    0.387763 1\\nH      H       12     0.306548    0.275222    0.456992 1\\nH      H       12     0.308155    0.437132    0.457022 1\\nC      C       12     0.813318    0.733546    0.611941 1\\nC      C       12     0.743208    0.688170    0.578197 1\\nC      C       12     0.743930    0.595415    0.578391 1\\nC      C       12     0.814989    0.548630    0.611665 1\\nC      C       12     0.883243    0.595440    0.645664 1\\nC      C       12     0.883949    0.688195    0.645823 1\\nC      C       12     0.813895    0.451781    0.611318 1\\nC      C       12     0.880914    0.404545    0.650178 1\\nC      C       12     0.881475    0.311790    0.650681 1\\nC      C       12     0.813421    0.266413    0.611913 1\\nC      C       12     0.745750    0.311763    0.573479 1\\nC      C       12     0.746294    0.404518    0.573948 1\\nH      H       12     0.813754    0.806604    0.612022 1\\nH      H       12     0.688371    0.724691    0.552545 1\\nH      H       12     0.687480    0.562780    0.551266 1\\nH      H       12     0.939699    0.562825    0.672801 1\\nH      H       12     0.938779    0.724736    0.671462 1\\nH      H       12     0.935357    0.437180    0.681136 1\\nH      H       12     0.933780    0.275269    0.681166 1\\nH      H       12     0.813757    0.193355    0.612237 1\\nH      H       12     0.693452    0.275222    0.543008 1\\nH      H       12     0.691845    0.437132    0.542978 1\\nC      C       12     0.813318    0.266454    0.388059 1\\nC      C       12     0.743208    0.311830    0.421803 1\\nC      C       12     0.743930    0.404585    0.421609 1\\nC      C       12     0.814989    0.451370    0.388335 1\\nC      C       12     0.883243    0.404560    0.354336 1\\nC      C       12     0.883949    0.311805    0.354177 1\\nC      C       12     0.813895    0.548219    0.388682 1\\nC      C       12     0.880914    0.595455    0.349822 1\\nC      C       12     0.881475    0.688210    0.349319 1\\nC      C       12     0.813421    0.733587    0.388087 1\\nC      C       12     0.745750    0.688237    0.426521 1\\nC      C       12     0.746294    0.595482    0.426052 1\\nH      H       12     0.813754    0.193396    0.387978 1\\nH      H       12     0.688371    0.275309    0.447455 1\\nH      H       12     0.687480    0.437220    0.448734 1\\nH      H       12     0.939699    0.437175    0.327199 1\\nH      H       12     0.938779    0.275264    0.328538 1\\nH      H       12     0.935357    0.562820    0.318864 1\\nH      H       12     0.933780    0.724731    0.318834 1\\nH      H       12     0.813757    0.806645    0.387763 1\\nH      H       12     0.693452    0.724778    0.456992 1\\nH      H       12     0.691845    0.562868    0.457022 1\\nC      C       12     0.611941    0.186682    0.266454 1\\nC      C       12     0.578197    0.256792    0.311830 1\\nC      C       12     0.578391    0.256070    0.404585 1\\nC      C       12     0.611665    0.185011    0.451370 1\\nC      C       12     0.645664    0.116757    0.404560 1\\nC      C       12     0.645823    0.116051    0.311805 1\\nC      C       12     0.611318    0.186105    0.548219 1\\nC      C       12     0.650178    0.119086    0.595455 1\\nC      C       12     0.650681    0.118525    0.688210 1\\nC      C       12     0.611913    0.186579    0.733587 1\\nC      C       12     0.573479    0.254250    0.688237 1\\nC      C       12     0.573948    0.253706    0.595482 1\\nH      H       12     0.612022    0.186246    0.193396 1\\nH      H       12     0.552545    0.311629    0.275309 1\\nH      H       12     0.551266    0.312520    0.437220 1\\nH      H       12     0.672801    0.060301    0.437175 1\\nH      H       12     0.671462    0.061221    0.275264 1\\nH      H       12     0.681136    0.064643    0.562820 1\\nH      H       12     0.681166    0.066220    0.724731 1\\nH      H       12     0.612237    0.186243    0.806645 1\\nH      H       12     0.543008    0.306548    0.724778 1\\nH      H       12     0.542978    0.308155    0.562868 1\\nC      C       12     0.388059    0.186682    0.733546 1\\nC      C       12     0.421803    0.256792    0.688170 1\\nC      C       12     0.421609    0.256070    0.595415 1\\nC      C       12     0.388335    0.185011    0.548630 1\\nC      C       12     0.354336    0.116757    0.595440 1\\nC      C       12     0.354177    0.116051    0.688195 1\\nC      C       12     0.388682    0.186105    0.451781 1\\nC      C       12     0.349822    0.119086    0.404545 1\\nC      C       12     0.349319    0.118525    0.311790 1\\nC      C       12     0.388087    0.186579    0.266413 1\\nC      C       12     0.426521    0.254250    0.311763 1\\nC      C       12     0.426052    0.253706    0.404518 1\\nH      H       12     0.387978    0.186246    0.806604 1\\nH      H       12     0.447455    0.311629    0.724691 1\\nH      H       12     0.448734    0.312520    0.562780 1\\nH      H       12     0.327199    0.060301    0.562825 1\\nH      H       12     0.328538    0.061221    0.724736 1\\nH      H       12     0.318864    0.064643    0.437180 1\\nH      H       12     0.318834    0.066220    0.275269 1\\nH      H       12     0.387763    0.186243    0.193355 1\\nH      H       12     0.456992    0.306548    0.275222 1\\nH      H       12     0.457022    0.308155    0.437132 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12     0.275269    0.681166    0.933780 1\\nH      H       12     0.193355    0.612237    0.813757 1\\nH      H       12     0.275222    0.543008    0.693452 1\\nH      H       12     0.437132    0.542978    0.691845 1\\nC      C       12     0.266454    0.388059    0.813318 1\\nC      C       12     0.311830    0.421803    0.743208 1\\nC      C       12     0.404585    0.421609    0.743930 1\\nC      C       12     0.451370    0.388335    0.814989 1\\nC      C       12     0.404560    0.354336    0.883243 1\\nC      C       12     0.311805    0.354177    0.883949 1\\nC      C       12     0.548219    0.388682    0.813895 1\\nC      C       12     0.595455    0.349822    0.880914 1\\nC      C       12     0.688210    0.349319    0.881475 1\\nC      C       12     0.733587    0.388087    0.813421 1\\nC      C       12     0.688237    0.426521    0.745750 1\\nC      C       12     0.595482    0.426052    0.746294 1\\nH      H       12     0.193396    0.387978    0.813754 1\\nH      H       12     0.275309    0.447455    0.688371 1\\nH      H       12     0.437220    0.448734    0.687480 1\\nH      H       12     0.437175    0.327199    0.939699 1\\nH      H       12     0.275264    0.328538    0.938779 1\\nH      H       12     0.562820    0.318864    0.935357 1\\nH      H       12     0.724731    0.318834    0.933780 1\\nH      H       12     0.806645    0.387763    0.813757 1\\nH      H       12     0.724778    0.456992    0.693452 1\\nH      H       12     0.562868    0.457022    0.691845 1\\nC      C       12     0.186682    0.266454    0.611941 1\\nC      C       12     0.256792    0.311830    0.578197 1\\nC      C       12     0.256070    0.404585    0.578391 1\\nC      C       12     0.185011    0.451370    0.611665 1\\nC      C       12     0.116757    0.404560    0.645664 1\\nC      C       12     0.116051    0.311805    0.645823 1\\nC      C       12     0.186105    0.548219    0.611318 1\\nC      C       12     0.119086    0.595455    0.650178 1\\nC      C       12     0.118525    0.688210    0.650681 1\\nC      C       12     0.186579    0.733587    0.611913 1\\nC      C       12     0.254250    0.688237    0.573479 1\\nC      C       12     0.253706    0.595482    0.573948 1\\nH      H       12     0.186246    0.193396    0.612022 1\\nH      H       12     0.311629    0.275309    0.552545 1\\nH      H       12     0.312520    0.437220    0.551266 1\\nH      H       12     0.060301    0.437175    0.672801 1\\nH      H       12     0.061221    0.275264    0.671462 1\\nH      H       12     0.064643    0.562820    0.681136 1\\nH      H       12     0.066220    0.724731    0.681166 1\\nH      H       12     0.186243    0.806645    0.612237 1\\nH      H       12     0.306548    0.724778    0.543008 1\\nH      H       12     0.308155    0.562868    0.542978 1\\nC      C       12     0.186682    0.733546    0.388059 1\\nC      C       12     0.256792    0.688170    0.421803 1\\nC      C       12     0.256070    0.595415    0.421609 1\\nC      C       12     0.185011    0.548630    0.388335 1\\nC      C       12     0.116757    0.595440    0.354336 1\\nC      C       12     0.116051    0.688195    0.354177 1\\nC      C       12     0.186105    0.451781    0.388682 1\\nC      C       12     0.119086    0.404545    0.349822 1\\nC      C       12     0.118525    0.311790    0.349319 1\\nC      C       12     0.186579    0.266413    0.388087 1\\nC      C       12     0.254250    0.311763    0.426521 1\\nC      C       12     0.253706    0.404518    0.426052 1\\nH      H       12     0.186246    0.806604    0.387978 1\\nH      H       12     0.311629    0.724691    0.447455 1\\nH      H       12     0.312520    0.562780    0.448734 1\\nH      H       12     0.060301    0.562825    0.327199 1\\nH      H       12     0.061221    0.724736    0.328538 1\\nH      H       12     0.064643    0.437180    0.318864 1\\nH      H       12     0.066220    0.275269    0.318834 1\\nH      H       12     0.186243    0.193355    0.387763 1\\nH      H       12     0.306548    0.275222    0.456992 1\\nH      H       12     0.308155    0.437132    0.457022 1\\nC      C       12     0.813318    0.733546    0.611941 1\\nC      C       12     0.743208    0.688170    0.578197 1\\nC      C       12     0.743930    0.595415    0.578391 1\\nC      C       12     0.814989    0.548630    0.611665 1\\nC      C       12     0.883243    0.595440    0.645664 1\\nC      C       12     0.883949    0.688195    0.645823 1\\nC      C       12     0.813895    0.451781    0.611318 1\\nC      C       12     0.880914    0.404545    0.650178 1\\nC      C       12     0.881475    0.311790    0.650681 1\\nC      C       12     0.813421    0.266413    0.611913 1\\nC      C       12     0.745750    0.311763    0.573479 1\\nC      C       12     0.746294    0.404518    0.573948 1\\nH      H       12     0.813754    0.806604    0.612022 1\\nH      H       12     0.688371    0.724691    0.552545 1\\nH      H       12     0.687480    0.562780    0.551266 1\\nH      H       12     0.939699    0.562825    0.672801 1\\nH      H       12     0.938779    0.724736    0.671462 1\\nH      H       12     0.935357    0.437180    0.681136 1\\nH      H       12     0.933780    0.275269    0.681166 1\\nH      H       12     0.813757    0.193355    0.612237 1\\nH      H       12     0.693452    0.275222    0.543008 1\\nH      H       12     0.691845    0.437132    0.542978 1\\nC      C       12     0.813318    0.266454    0.388059 1\\nC      C       12     0.743208    0.311830    0.421803 1\\nC      C       12     0.743930    0.404585    0.421609 1\\nC      C       12     0.814989    0.451370    0.388335 1\\nC      C       12     0.883243    0.404560    0.354336 1\\nC      C       12     0.883949    0.311805    0.354177 1\\nC      C       12     0.813895    0.548219    0.388682 1\\nC      C       12     0.880914    0.595455    0.349822 1\\nC      C       12     0.881475    0.688210    0.349319 1\\nC      C       12     0.813421    0.733587    0.388087 1\\nC      C       12     0.745750    0.688237    0.426521 1\\nC      C       12     0.746294    0.595482    0.426052 1\\nH      H       12     0.813754    0.193396    0.387978 1\\nH      H       12     0.688371    0.275309    0.447455 1\\nH      H       12     0.687480    0.437220    0.448734 1\\nH      H       12     0.939699    0.437175    0.327199 1\\nH      H       12     0.938779    0.275264    0.328538 1\\nH      H       12     0.935357    0.562820    0.318864 1\\nH      H       12     0.933780    0.724731    0.318834 1\\nH      H       12     0.813757    0.806645    0.387763 1\\nH      H       12     0.693452    0.724778    0.456992 1\\nH      H       12     0.691845    0.562868    0.457022 1\\nC      C       12     0.611941    0.186682    0.266454 1\\nC      C       12     0.578197    0.256792    0.311830 1\\nC      C       12     0.578391    0.256070    0.404585 1\\nC      C       12     0.611665    0.185011    0.451370 1\\nC      C       12     0.645664    0.116757    0.404560 1\\nC      C       12     0.645823    0.116051    0.311805 1\\nC      C       12     0.611318    0.186105    0.548219 1\\nC      C       12     0.650178    0.119086    0.595455 1\\nC      C       12     0.650681    0.118525    0.688210 1\\nC      C       12     0.611913    0.186579    0.733587 1\\nC      C       12     0.573479    0.254250    0.688237 1\\nC      C       12     0.573948    0.253706    0.595482 1\\nH      H       12     0.612022    0.186246    0.193396 1\\nH      H       12     0.552545    0.311629    0.275309 1\\nH      H       12     0.551266    0.312520    0.437220 1\\nH      H       12     0.672801    0.060301    0.437175 1\\nH      H       12     0.671462    0.061221    0.275264 1\\nH      H       12     0.681136    0.064643    0.562820 1\\nH      H       12     0.681166    0.066220    0.724731 1\\nH      H       12     0.612237    0.186243    0.806645 1\\nH      H       12     0.543008    0.306548    0.724778 1\\nH      H       12     0.542978    0.308155    0.562868 1\\nC      C       12     0.388059    0.186682    0.733546 1\\nC      C       12     0.421803    0.256792    0.688170 1\\nC      C       12     0.421609    0.256070    0.595415 1\\nC      C       12     0.388335    0.185011    0.548630 1\\nC      C       12     0.354336    0.116757    0.595440 1\\nC      C       12     0.354177    0.116051    0.688195 1\\nC      C       12     0.388682    0.186105    0.451781 1\\nC      C       12     0.349822    0.119086    0.404545 1\\nC      C       12     0.349319    0.118525    0.311790 1\\nC      C       12     0.388087    0.186579    0.266413 1\\nC      C       12     0.426521    0.254250    0.311763 1\\nC      C       12     0.426052    0.253706    0.404518 1\\nH      H       12     0.387978    0.186246    0.806604 1\\nH      H       12     0.447455    0.311629    0.724691 1\\nH      H       12     0.448734    0.312520    0.562780 1\\nH      H       12     0.327199    0.060301    0.562825 1\\nH      H       12     0.328538    0.061221    0.724736 1\\nH      H       12     0.318864    0.064643    0.437180 1\\nH      H       12     0.318834    0.066220    0.275269 1\\nH      H       12     0.387763    0.186243    0.193355 1\\nH      H       12     0.456992    0.306548    0.275222 1\\nH      H       12     0.457022    0.308155    0.437132 1\\nC      C       12     0.611941    0.813318    0.733546 1\\nC      C       12     0.578197    0.743208    0.688170 1\\nC      C       12     0.578391    0.743930    0.595415 1\\nC      C       12     0.611665    0.814989    0.548630 1\\nC      C       12     0.645664    0.883243    0.595440 1\\nC      C       12     0.645823    0.883949    0.688195 1\\nC      C       12     0.611318    0.813895    0.451781 1\\nC      C       12     0.650178    0.880914    0.404545 1\\nC      C       12     0.650681    0.881475    0.311790 1\\nC      C       12     0.611913    0.813421    0.266413 1\\nC      C       12     0.573479    0.745750    0.311763 1\\nC      C       12     0.573948    0.746294    0.404518 1\\nH      H       12     0.612022    0.813754    0.806604 1\\nH      H       12     0.552545    0.688371    0.724691 1\\nH      H       12     0.551266    0.687480    0.562780 1\\nH      H       12     0.672801    0.939699    0.562825 1\\nH      H       12     0.671462    0.938779    0.724736 1\\nH      H       12     0.681136    0.935357    0.437180 1\\nH      H       12     0.681166    0.933780    0.275269 1\\nH      H       12     0.612237    0.813757    0.193355 1\\nH      H       12     0.543008    0.693452    0.275222 1\\nH      H       12     0.542978    0.691845    0.437132 1\\n#END\\n\\n#############################################################\\n#             ______       _    _          _                #\\n#            (_____ \\\\     \\\\ \\\\  / /        | |               #\\n#             _____) )   _ \\\\ \\\\/ / |_  ____| |               #\\n#            |  ____/ | | | )  (|  _)/ _  | |               #\\n#            | |    | |_| |/ /\\\\ \\\\ |_( (_| | |___            #\\n#            |_|     \\\\__  /_/  \\\\_\\\\___)__|_|_____)           #\\n#                   (____/                                  #\\n#---------------------(version    0.5.1)--------------------#\\n#       A Python package for random crystal generation      #\\n#       url: https://github.com/qzhu2017/pyxtal             #\\n#       @Zhu's group at University of Nevada Las Vegas      #\\n#############################################################\\ndata_from_pyxtal\\n\\n_symmetry_space_group_name_H-M 'P1'\\n_symmetry_Int_Tables_number                    1\\n_symmetry_cell_setting                 triclinic\\n_cell_length_a           15.167556\\n_cell_length_b           15.167556\\n_cell_length_c           15.167556\\n_cell_angle_alpha        90.000000\\n_cell_angle_beta         90.000000\\n_cell_angle_gamma        90.000000\\n_cell_volume           3489.368108\\n\\nloop_\\n _symmetry_equiv_pos_site_id\\n _symmetry_equiv_pos_as_xyz\\n1 'x, y, z'\\n\\nloop_\\n _atom_site_label\\n _atom_site_type_symbol\\n _atom_site_symmetry_multiplicity\\n _atom_site_fract_x\\n _atom_site_fract_y\\n _atom_site_fract_z\\n _atom_site_occupancy\\nC      C       12     0.266454    0.611941    0.186682 1\\nC      C       12     0.311830    0.578197    0.256792 1\\nC      C       12     0.404585    0.578391    0.256070 1\\nC      C       12     0.451370    0.611665    0.185011 1\\nC      C       12     0.404560    0.645664    0.116757 1\\nC      C       12     0.311805    0.645823    0.116051 1\\nC      C       12     0.548219    0.611318    0.186105 1\\nC      C       12     0.595455    0.650178    0.119086 1\\nC      C       12     0.688210    0.650681    0.118525 1\\nC      C       12     0.733587    0.611913    0.186579 1\\nC      C       12     0.688237    0.573479    0.254250 1\\nC      C       12     0.595482    0.573948    0.253706 1\\nH      H       12     0.193396    0.612022    0.186246 1\\nH      H       12     0.275309    0.552545    0.311629 1\\nH      H       12     0.437220    0.551266    0.312520 1\\nH      H       12     0.437175    0.672801    0.060301 1\\nH      H       12     0.275264    0.671462    0.061221 1\\nH      H       12     0.562820    0.681136    0.064643 1\\nH      H       12     0.724731    0.681166    0.066220 1\\nH      H       12     0.806645    0.612237    0.186243 1\\nH      H       12     0.724778    0.543008    0.306548 1\\nH      H       12     0.562868    0.542978    0.308155 1\\nC      C       12     0.733546    0.388059    0.186682 1\\nC      C       12     0.688170    0.421803    0.256792 1\\nC      C       12     0.595415    0.421609    0.256070 1\\nC      C       12     0.548630    0.388335    0.185011 1\\nC      C       12     0.595440    0.354336    0.116757 1\\nC      C       12     0.688195    0.354177    0.116051 1\\nC      C       12     0.451781    0.388682    0.186105 1\\nC      C       12     0.404545    0.349822    0.119086 1\\nC      C       12     0.311790    0.349319    0.118525 1\\nC      C       12     0.266413    0.388087    0.186579 1\\nC      C       12     0.311763    0.426521    0.254250 1\\nC      C       12     0.404518    0.426052    0.253706 1\\nH      H       12     0.806604    0.387978    0.186246 1\\nH      H       12     0.724691    0.447455    0.311629 1\\nH      H       12     0.562780    0.448734    0.312520 1\\nH      H       12     0.562825    0.327199    0.060301 1\\nH      H       12     0.724736    0.328538    0.061221 1\\nH      H       12     0.437180    0.318864    0.064643 1\\nH      H       12     0.275269    0.318834    0.066220 1\\nH      H       12     0.193355    0.387763    0.186243 1\\nH      H       12     0.275222    0.456992    0.306548 1\\nH      H       12     0.437132    0.457022    0.308155 1\\nC      C       12     0.733546    0.611941    0.813318 1\\nC      C       12     0.688170    0.578197    0.743208 1\\nC      C       12     0.595415    0.578391    0.743930 1\\nC      C       12     0.548630    0.611665    0.814989 1\\nC      C       12     0.595440    0.645664    0.883243 1\\nC      C       12     0.688195    0.645823    0.883949 1\\nC      C       12     0.451781    0.611318    0.813895 1\\nC      C       12     0.404545    0.650178    0.880914 1\\nC      C       12     0.311790    0.650681    0.881475 1\\nC      C       12     0.266413    0.611913    0.813421 1\\nC      C       12     0.311763    0.573479    0.745750 1\\nC      C       12     0.404518    0.573948    0.746294 1\\nH      H       12     0.806604    0.612022    0.813754 1\\nH      H       12     0.724691    0.552545    0.688371 1\\nH      H       12     0.562780    0.551266    0.687480 1\\nH      H       12     0.562825    0.672801    0.939699 1\\nH      H       12     0.724736    0.671462    0.938779 1\\nH      H       12     0.437180    0.681136    0.935357 1\\nH      H       12     0.275269    0.681166    0.933780 1\\nH      H       12     0.193355    0.612237    0.813757 1\\nH      H       12     0.275222    0.543008    0.693452 1\\nH      H       12     0.437132    0.542978    0.691845 1\\nC      C       12     0.266454    0.388059    0.813318 1\\nC      C       12     0.311830    0.421803    0.743208 1\\nC      C       12     0.404585    0.421609    0.743930 1\\nC      C       12     0.451370    0.388335    0.814989 1\\nC      C       12     0.404560    0.354336    0.883243 1\\nC      C       12     0.311805    0.354177    0.883949 1\\nC      C       12     0.548219    0.388682    0.813895 1\\nC      C       12     0.595455    0.349822    0.880914 1\\nC      C       12     0.688210    0.349319    0.881475 1\\nC      C       12     0.733587    0.388087    0.813421 1\\nC      C       12     0.688237    0.426521    0.745750 1\\nC      C       12     0.595482    0.426052    0.746294 1\\nH      H       12     0.193396    0.387978    0.813754 1\\nH      H       12     0.275309    0.447455    0.688371 1\\nH      H       12     0.437220    0.448734    0.687480 1\\nH      H       12     0.437175    0.327199    0.939699 1\\nH      H       12     0.275264    0.328538    0.938779 1\\nH      H       12     0.562820    0.318864    0.935357 1\\nH      H       12     0.724731    0.318834    0.933780 1\\nH      H       12     0.806645    0.387763    0.813757 1\\nH      H       12     0.724778    0.456992    0.693452 1\\nH      H       12     0.562868    0.457022    0.691845 1\\nC      C       12     0.186682    0.266454    0.611941 1\\nC      C       12     0.256792    0.311830    0.578197 1\\nC      C       12     0.256070    0.404585    0.578391 1\\nC      C       12     0.185011    0.451370    0.611665 1\\nC      C       12     0.116757    0.404560    0.645664 1\\nC      C       12     0.116051    0.311805    0.645823 1\\nC      C       12     0.186105    0.548219    0.611318 1\\nC      C       12     0.119086    0.595455    0.650178 1\\nC      C       12     0.118525    0.688210    0.650681 1\\nC      C       12     0.186579    0.733587    0.611913 1\\nC      C       12     0.254250    0.688237    0.573479 1\\nC      C       12     0.253706    0.595482    0.573948 1\\nH      H       12     0.186246    0.193396    0.612022 1\\nH      H       12     0.311629    0.275309    0.552545 1\\nH      H       12     0.312520    0.437220    0.551266 1\\nH      H       12     0.060301    0.437175    0.672801 1\\nH      H       12     0.061221    0.275264    0.671462 1\\nH      H       12     0.064643    0.562820    0.681136 1\\nH      H       12     0.066220    0.724731    0.681166 1\\nH      H       12     0.186243    0.806645    0.612237 1\\nH      H       12     0.306548    0.724778    0.543008 1\\nH      H       12     0.308155    0.562868    0.542978 1\\nC      C       12     0.186682    0.733546    0.388059 1\\nC      C       12     0.256792    0.688170    0.421803 1\\nC      C       12     0.256070    0.595415    0.421609 1\\nC      C       12     0.185011    0.548630    0.388335 1\\nC      C       12     0.116757    0.595440    0.354336 1\\nC      C       12     0.116051    0.688195    0.354177 1\\nC      C       12     0.186105    0.451781    0.388682 1\\nC      C       12     0.119086    0.404545    0.349822 1\\nC      C       12     0.118525    0.311790    0.349319 1\\nC      C       12     0.186579    0.266413    0.388087 1\\nC      C       12     0.254250    0.311763    0.426521 1\\nC      C       12     0.253706    0.404518    0.426052 1\\nH      H       12     0.186246    0.806604    0.387978 1\\nH      H       12     0.311629    0.724691    0.447455 1\\nH      H       12     0.312520    0.562780    0.448734 1\\nH      H       12     0.060301    0.562825    0.327199 1\\nH      H       12     0.061221    0.724736    0.328538 1\\nH      H       12     0.064643    0.437180    0.318864 1\\nH      H       12     0.066220    0.275269    0.318834 1\\nH      H       12     0.186243    0.193355    0.387763 1\\nH      H       12     0.306548    0.275222    0.456992 1\\nH      H       12     0.308155    0.437132    0.457022 1\\nC      C       12     0.813318    0.733546    0.611941 1\\nC      C       12     0.743208    0.688170    0.578197 1\\nC      C       12     0.743930    0.595415    0.578391 1\\nC      C       12     0.814989    0.548630    0.611665 1\\nC      C       12     0.883243    0.595440    0.645664 1\\nC      C       12     0.883949    0.688195    0.645823 1\\nC      C       12     0.813895    0.451781    0.611318 1\\nC      C       12     0.880914    0.404545    0.650178 1\\nC      C       12     0.881475    0.311790    0.650681 1\\nC      C       12     0.813421    0.266413    0.611913 1\\nC      C       12     0.745750    0.311763    0.573479 1\\nC      C       12     0.746294    0.404518    0.573948 1\\nH      H       12     0.813754    0.806604    0.612022 1\\nH      H       12     0.688371    0.724691    0.552545 1\\nH      H       12     0.687480    0.562780    0.551266 1\\nH      H       12     0.939699    0.562825    0.672801 1\\nH      H       12     0.938779    0.724736    0.671462 1\\nH      H       12     0.935357    0.437180    0.681136 1\\nH      H       12     0.933780    0.275269    0.681166 1\\nH      H       12     0.813757    0.193355    0.612237 1\\nH      H       12     0.693452    0.275222    0.543008 1\\nH      H       12     0.691845    0.437132    0.542978 1\\nC      C       12     0.813318    0.266454    0.388059 1\\nC      C       12     0.743208    0.311830    0.421803 1\\nC      C       12   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12     0.551266    0.312520    0.437220 1\\nH      H       12     0.672801    0.060301    0.437175 1\\nH      H       12     0.671462    0.061221    0.275264 1\\nH      H       12     0.681136    0.064643    0.562820 1\\nH      H       12     0.681166    0.066220    0.724731 1\\nH      H       12     0.612237    0.186243    0.806645 1\\nH      H       12     0.543008    0.306548    0.724778 1\\nH      H       12     0.542978    0.308155    0.562868 1\\nC      C       12     0.388059    0.186682    0.733546 1\\nC      C       12     0.421803    0.256792    0.688170 1\\nC      C       12     0.421609    0.256070    0.595415 1\\nC      C       12     0.388335    0.185011    0.548630 1\\nC      C       12     0.354336    0.116757    0.595440 1\\nC      C       12     0.354177    0.116051    0.688195 1\\nC      C       12     0.388682    0.186105    0.451781 1\\nC      C       12     0.349822    0.119086    0.404545 1\\nC      C       12     0.349319    0.118525    0.311790 1\\nC      C     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    12     0.645664    0.883243    0.595440 1\\nC      C       12     0.645823    0.883949    0.688195 1\\nC      C       12     0.611318    0.813895    0.451781 1\\nC      C       12     0.650178    0.880914    0.404545 1\\nC      C       12     0.650681    0.881475    0.311790 1\\nC      C       12     0.611913    0.813421    0.266413 1\\nC      C       12     0.573479    0.745750    0.311763 1\\nC      C       12     0.573948    0.746294    0.404518 1\\nH      H       12     0.612022    0.813754    0.806604 1\\nH      H       12     0.552545    0.688371    0.724691 1\\nH      H       12     0.551266    0.687480    0.562780 1\\nH      H       12     0.672801    0.939699    0.562825 1\\nH      H       12     0.671462    0.938779    0.724736 1\\nH      H       12     0.681136    0.935357    0.437180 1\\nH      H       12     0.681166    0.933780    0.275269 1\\nH      H       12     0.612237    0.813757    0.193355 1\\nH      H       12     0.543008    0.693452    0.275222 1\\nH      H       12     0.542978    0.691845    0.437132 1\\nC      C       12     0.388059    0.813318    0.266454 1\\nC      C       12     0.421803    0.743208    0.311830 1\\nC      C       12     0.421609    0.743930    0.404585 1\\nC      C       12     0.388335    0.814989    0.451370 1\\nC      C       12     0.354336    0.883243    0.404560 1\\nC      C       12     0.354177    0.883949    0.311805 1\\nC      C       12     0.388682    0.813895    0.548219 1\\nC      C       12     0.349822    0.880914    0.595455 1\\nC      C       12     0.349319    0.881475    0.688210 1\\nC      C       12     0.388087    0.813421    0.733587 1\\nC      C       12     0.426521    0.745750    0.688237 1\\nC      C       12     0.426052    0.746294    0.595482 1\\nH      H       12     0.387978    0.813754    0.193396 1\\nH      H       12     0.447455    0.688371    0.275309 1\\nH      H       12     0.448734    0.687480    0.437220 1\\nH      H       12     0.327199    0.939699    0.437175 1\\nH      H       12     0.328538    0.938779    0.275264 1\\nH      H       12     0.318864    0.935357    0.562820 1\\nH      H       12     0.318834    0.933780    0.724731 1\\nH      H       12     0.387763    0.813757    0.806645 1\\nH      H       12     0.456992    0.693452    0.724778 1\\nH      H       12     0.457022    0.691845    0.562868 1\\n#END\\n\\n\",\"cif\");\n",
       "\tviewer_1660223055533108.animate({\"loop\": \"forward\", \"interval\": 1000});\n",
       "\tviewer_1660223055533108.addUnitCell();\n",
       "\tviewer_1660223055533108.setStyle({\"model\": 0},{\"stick\": {\"colorscheme\": \"greenCarbon\"}});\n",
       "\tviewer_1660223055533108.zoomTo();\n",
       "viewer_1660223055533108.render();\n",
       "});\n",
       "</script>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "<py3Dmol.view at 0x7f98e7603250>"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "BIPHEN.show(size=(400, 300), animation=True, interval=1000)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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