validation_NiAl.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "25d5b0d5-f330-4dcb-9b7c-f57c4bea9596",
   "metadata": {},
   "source": [
    "# **Workshop: From electrons to phase diagrams**\n",
    "\n",
    "# Day 2: Validation of the potentials (draft)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "4756d4c9-304a-4ccc-b772-ba67d008c5a4",
   "metadata": {},
   "source": [
    "## Import the fitted potentials for Li-Al ( from prevoius excercise)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "83f7a2c9-d45a-4987-9e35-59badd754d4f",
   "metadata": {},
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "import matplotlib.pylab as plt\n",
    "import seaborn as sns\n",
    "import pandas as pd\n",
    "import time"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "73bedeef-3e9b-4ca4-99c1-1be729222df8",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "2.426196225"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "time_start =  time.process_time()\n",
    "\n",
    "time_start"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "c702e2da-52b2-419d-8031-483bba3b44d9",
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "da96c965-24f8-401d-911e-72818c90e731",
   "metadata": {},
   "outputs": [],
   "source": [
    "from pyiron_atomistics import Project\n",
    "import pyiron_gpl\n",
    "from ase.lattice.compounds import B2\n",
    "from pyiron_atomistics import ase_to_pyiron"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "abf1afd7-a6a1-46b5-99f1-6d74f5986cb1",
   "metadata": {},
   "outputs": [],
   "source": [
    "# from structdbrest import StructDBLightRester\n",
    "# rest = StructDBLightRester(token=\"workshop2021\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "5bb172cc-4881-4928-baa0-18ccef0e544c",
   "metadata": {},
   "outputs": [],
   "source": [
    "import matplotlib.pylab as plt\n",
    "import matplotlib as mpl\n",
    "from matplotlib.patches import Rectangle\n",
    "from matplotlib.colors import LogNorm, PowerNorm\n",
    "\n",
    "linewidth = 3\n",
    "axis_width = linewidth - 1\n",
    "\n",
    "# Figure parameters\n",
    "mpl.rcParams[\"figure.titlesize\"] = 38\n",
    "mpl.rcParams[\"figure.figsize\"] = 10, 8\n",
    "mpl.rcParams[\"figure.subplot.wspace\"] = 0.6\n",
    "mpl.rcParams[\"figure.subplot.hspace\"] = 0.6\n",
    "\n",
    "# Line parameters\n",
    "mpl.rcParams['lines.linewidth'] = linewidth\n",
    "mpl.rcParams['lines.markeredgewidth'] = linewidth\n",
    "mpl.rcParams['lines.markersize'] = linewidth\n",
    "\n",
    "# Font parameters\n",
    "#mpl.rcParams['font.family'] = 'Times New Roman'\n",
    "\n",
    "mpl.rcParams['font.family'] = 'Times New Roman'\n",
    "mpl.rcParams['font.size'] = 20\n",
    "\n",
    "# Latex params\n",
    "#mpl.rcParams['text.usetex'] = True\n",
    "\n",
    "# Axes parameters\n",
    "mpl.rcParams['axes.linewidth'] = axis_width\n",
    "mpl.rcParams['axes.titlesize'] = 20\n",
    "mpl.rcParams['axes.labelsize'] = 20\n",
    "\n",
    "# Tick parameters\n",
    "mpl.rcParams[\"xtick.top\"] = True\n",
    "mpl.rcParams[\"xtick.major.size\"] = 2 * linewidth + 1\n",
    "mpl.rcParams[\"xtick.minor.size\"] = linewidth\n",
    "mpl.rcParams[\"xtick.major.width\"] = axis_width\n",
    "mpl.rcParams[\"xtick.labelsize\"] = 20\n",
    "mpl.rcParams[\"xtick.direction\"] = \"in\"\n",
    "mpl.rcParams[\"ytick.right\"] = True\n",
    "mpl.rcParams[\"ytick.major.size\"] = 2 * linewidth + 1\n",
    "mpl.rcParams[\"ytick.minor.size\"] = linewidth\n",
    "mpl.rcParams[\"ytick.major.width\"] = axis_width\n",
    "mpl.rcParams[\"ytick.labelsize\"] = 20\n",
    "mpl.rcParams[\"ytick.direction\"] = \"in\"\n",
    "\n",
    "# Grid parameters\n",
    "mpl.rcParams[\"grid.linewidth\"] = axis_width       ## in points\n",
    "\n",
    "# Legend parameters\n",
    "mpl.rcParams[\"legend.framealpha\"] = 1\n",
    "mpl.rcParams[\"legend.edgecolor\"] = \"k\"\n",
    "mpl.rcParams[\"legend.fancybox\"] = False\n",
    "mpl.rcParams[\"legend.fontsize\"] = 20\n",
    "\n",
    "# Mathtext parameters parameters\n",
    "mpl.rcParams[\"mathtext.fontset\"] = \"stix\"\n",
    "\n",
    "#del mpl.font_manager.weight_dict['roman']\n",
    "#mpl.font_manager._rebuild()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "706be2a9-5f94-4eb5-8e4f-6c349fe216b3",
   "metadata": {},
   "outputs": [],
   "source": [
    "pr = Project(\"validation_test\")\n",
    "####pr.remove_jobs(silently=True, recursive=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "9bd63883-25b3-441f-9b4b-b3c960a179aa",
   "metadata": {},
   "outputs": [],
   "source": [
    "##########! rm -rf validation_test"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "fed285ea-9c22-4bf9-a6a6-c4687b140563",
   "metadata": {},
   "source": [
    "## Generate list of potentials (after fitting)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "d7626bae-f843-42be-b34d-9b304074857c",
   "metadata": {},
   "outputs": [],
   "source": [
    "dummy = pr.create.job.Lammps(\"dummy\")\n",
    "dummy.structure = pr.create_ase_bulk(\"Al\", cubic=True)\n",
    "dummy.structure[0] = \"Ni\"\n",
    "potential_list = dummy.list_potentials()[:3]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "b3f1adb0-4b06-4ca8-8bd5-6402fc65c669",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['1995--Angelo-J-E--Ni-Al-H--LAMMPS--ipr1',\n",
       " '2002--Mishin-Y--Ni-Al--LAMMPS--ipr1',\n",
       " '2004--Mishin-Y--Ni-Al--LAMMPS--ipr1']"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "potential_list"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "3b84ed62-e841-4526-893e-dc4f61477c88",
   "metadata": {},
   "source": [
    "## Iterate over all potentials and all possible phases"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "28778cef-2a07-4794-888f-7239500e7b5a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'Al': {'s_murn': ['fcc', 'bcc', 'sc'], 'a': 4.04},\n",
       " 'Ni': {'s_murn': ['fcc', 'bcc', 'sc'], 'a': 3.5},\n",
       " 'NiAl': {'s_murn': ['B2'], 'a': 3.7}}"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "struct_dict = dict()\n",
    "struct_dict[\"Al\"] = dict()\n",
    "struct_dict[\"Al\"][\"s_murn\"] = [\"fcc\", \"bcc\", \"sc\"]\n",
    "struct_dict[\"Al\"][\"a\"] = 4.04\n",
    "\n",
    "struct_dict[\"Ni\"] = dict()\n",
    "struct_dict[\"Ni\"][\"s_murn\"] = [\"fcc\", \"bcc\", \"sc\"]\n",
    "struct_dict[\"Ni\"][\"a\"] = 3.5\n",
    "\n",
    "\n",
    "struct_dict[\"NiAl\"] = dict()\n",
    "struct_dict[\"NiAl\"][\"s_murn\"] = [\"B2\"]\n",
    "struct_dict[\"NiAl\"][\"a\"] = 3.7\n",
    "\n",
    "\n",
    "\n",
    "struct_dict"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "fdc720f8-0a31-4be4-a47a-9909f23e4442",
   "metadata": {},
   "outputs": [],
   "source": [
    "def clean_project_name(name):\n",
    "    return name.replace(\"-\", \"_\").replace(\".\", \"_\")"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "198e9745-734a-4502-8f1b-0330ba8c8fca",
   "metadata": {},
   "source": [
    "### Ground state: E-V curves"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "13f095d2-44d7-4711-b9a5-d58a95af42f6",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The job Al_fcc_relax was saved and received the ID: 16677135\n",
      "The job murn_job_Al_fcc was saved and received the ID: 16677136\n",
      "The job murn_job_Al_fcc_0_9 was saved and received the ID: 16677137\n",
      "The job murn_job_Al_fcc_0_92 was saved and received the ID: 16677138\n",
      "The job murn_job_Al_fcc_0_94 was saved and received the ID: 16677139\n",
      "The job murn_job_Al_fcc_0_96 was saved and received the ID: 16677140\n",
      "The job murn_job_Al_fcc_0_98 was saved and received the ID: 16677141\n",
      "The job murn_job_Al_fcc_1_0 was saved and received the ID: 16677142\n",
      "The job murn_job_Al_fcc_1_02 was saved and received the ID: 16677143\n",
      "The job murn_job_Al_fcc_1_04 was saved and received the ID: 16677144\n",
      "The job murn_job_Al_fcc_1_06 was saved and received the ID: 16677145\n",
      "The job murn_job_Al_fcc_1_08 was saved and received the ID: 16677146\n",
      "The job murn_job_Al_fcc_1_1 was saved and received the ID: 16677147\n",
      "The job Al_bcc_relax was saved and received the ID: 16677148\n",
      "The job murn_job_Al_bcc was saved and received the ID: 16677149\n",
      "The job murn_job_Al_bcc_0_9 was saved and received the ID: 16677150\n",
      "The job murn_job_Al_bcc_0_92 was saved and received the ID: 16677151\n",
      "The job murn_job_Al_bcc_0_94 was saved and received the ID: 16677152\n",
      "The job murn_job_Al_bcc_0_96 was saved and received the ID: 16677153\n",
      "The job murn_job_Al_bcc_0_98 was saved and received the ID: 16677154\n",
      "The job murn_job_Al_bcc_1_0 was saved and received the ID: 16677155\n",
      "The job murn_job_Al_bcc_1_02 was saved and received the ID: 16677156\n",
      "The job murn_job_Al_bcc_1_04 was saved and received the ID: 16677157\n",
      "The job murn_job_Al_bcc_1_06 was saved and received the ID: 16677158\n",
      "The job murn_job_Al_bcc_1_08 was saved and received the ID: 16677159\n",
      "The job murn_job_Al_bcc_1_1 was saved and received the ID: 16677160\n",
      "The job Al_sc_relax was saved and received the ID: 16677161\n",
      "The job murn_job_Al_sc was saved and received the ID: 16677162\n",
      "The job murn_job_Al_sc_0_9 was saved and received the ID: 16677163\n",
      "The job murn_job_Al_sc_0_92 was saved and received the ID: 16677164\n",
      "The job murn_job_Al_sc_0_94 was saved and received the ID: 16677165\n",
      "The job murn_job_Al_sc_0_96 was saved and received the ID: 16677166\n",
      "The job murn_job_Al_sc_0_98 was saved and received the ID: 16677167\n",
      "The job murn_job_Al_sc_1_0 was saved and received the ID: 16677168\n",
      "The job murn_job_Al_sc_1_02 was saved and received the ID: 16677169\n",
      "The job murn_job_Al_sc_1_04 was saved and received the ID: 16677170\n",
      "The job murn_job_Al_sc_1_06 was saved and received the ID: 16677171\n",
      "The job murn_job_Al_sc_1_08 was saved and received the ID: 16677172\n",
      "The job murn_job_Al_sc_1_1 was saved and received the ID: 16677173\n",
      "The job Ni_fcc_relax was saved and received the ID: 16677174\n",
      "The job murn_job_Ni_fcc was saved and received the ID: 16677175\n",
      "The job murn_job_Ni_fcc_0_9 was saved and received the ID: 16677176\n",
      "The job murn_job_Ni_fcc_0_92 was saved and received the ID: 16677177\n",
      "The job murn_job_Ni_fcc_0_94 was saved and received the ID: 16677178\n",
      "The job murn_job_Ni_fcc_0_96 was saved and received the ID: 16677179\n",
      "The job murn_job_Ni_fcc_0_98 was saved and received the ID: 16677180\n",
      "The job murn_job_Ni_fcc_1_0 was saved and received the ID: 16677181\n",
      "The job murn_job_Ni_fcc_1_02 was saved and received the ID: 16677182\n",
      "The job murn_job_Ni_fcc_1_04 was saved and received the ID: 16677183\n",
      "The job murn_job_Ni_fcc_1_06 was saved and received the ID: 16677184\n",
      "The job murn_job_Ni_fcc_1_08 was saved and received the ID: 16677185\n",
      "The job murn_job_Ni_fcc_1_1 was saved and received the ID: 16677186\n",
      "The job Ni_bcc_relax was saved and received the ID: 16677187\n",
      "The job murn_job_Ni_bcc was saved and received the ID: 16677188\n",
      "The job murn_job_Ni_bcc_0_9 was saved and received the ID: 16677189\n",
      "The job murn_job_Ni_bcc_0_92 was saved and received the ID: 16677190\n",
      "The job murn_job_Ni_bcc_0_94 was saved and received the ID: 16677191\n",
      "The job murn_job_Ni_bcc_0_96 was saved and received the ID: 16677192\n",
      "The job murn_job_Ni_bcc_0_98 was saved and received the ID: 16677193\n",
      "The job murn_job_Ni_bcc_1_0 was saved and received the ID: 16677194\n",
      "The job murn_job_Ni_bcc_1_02 was saved and received the ID: 16677195\n",
      "The job murn_job_Ni_bcc_1_04 was saved and received the ID: 16677196\n",
      "The job murn_job_Ni_bcc_1_06 was saved and received the ID: 16677197\n",
      "The job murn_job_Ni_bcc_1_08 was saved and received the ID: 16677198\n",
      "The job murn_job_Ni_bcc_1_1 was saved and received the ID: 16677200\n",
      "The job Ni_sc_relax was saved and received the ID: 16677201\n",
      "The job murn_job_Ni_sc was saved and received the ID: 16677202\n",
      "The job murn_job_Ni_sc_0_9 was saved and received the ID: 16677203\n",
      "The job murn_job_Ni_sc_0_92 was saved and received the ID: 16677204\n",
      "The job murn_job_Ni_sc_0_94 was saved and received the ID: 16677205\n",
      "The job murn_job_Ni_sc_0_96 was saved and received the ID: 16677207\n",
      "The job murn_job_Ni_sc_0_98 was saved and received the ID: 16677208\n",
      "The job murn_job_Ni_sc_1_0 was saved and received the ID: 16677209\n",
      "The job murn_job_Ni_sc_1_02 was saved and received the ID: 16677210\n",
      "The job murn_job_Ni_sc_1_04 was saved and received the ID: 16677211\n",
      "The job murn_job_Ni_sc_1_06 was saved and received the ID: 16677212\n",
      "The job murn_job_Ni_sc_1_08 was saved and received the ID: 16677213\n",
      "The job murn_job_Ni_sc_1_1 was saved and received the ID: 16677214\n",
      "The job NiAl_B2_relax was saved and received the ID: 16677215\n",
      "The job murn_job_NiAl_B2 was saved and received the ID: 16677216\n",
      "The job murn_job_NiAl_B2_0_9 was saved and received the ID: 16677217\n",
      "The job murn_job_NiAl_B2_0_92 was saved and received the ID: 16677218\n",
      "The job murn_job_NiAl_B2_0_94 was saved and received the ID: 16677219\n",
      "The job murn_job_NiAl_B2_0_96 was saved and received the ID: 16677220\n",
      "The job murn_job_NiAl_B2_0_98 was saved and received the ID: 16677221\n",
      "The job murn_job_NiAl_B2_1_0 was saved and received the ID: 16677222\n",
      "The job murn_job_NiAl_B2_1_02 was saved and received the ID: 16677223\n",
      "The job murn_job_NiAl_B2_1_04 was saved and received the ID: 16677224\n",
      "The job murn_job_NiAl_B2_1_06 was saved and received the ID: 16677225\n",
      "The job murn_job_NiAl_B2_1_08 was saved and received the ID: 16677226\n",
      "The job murn_job_NiAl_B2_1_1 was saved and received the ID: 16677227\n",
      "The job Al_fcc_relax was saved and received the ID: 16677228\n",
      "The job murn_job_Al_fcc was saved and received the ID: 16677229\n",
      "The job murn_job_Al_fcc_0_9 was saved and received the ID: 16677230\n",
      "The job murn_job_Al_fcc_0_92 was saved and received the ID: 16677231\n",
      "The job murn_job_Al_fcc_0_94 was saved and received the ID: 16677232\n",
      "The job murn_job_Al_fcc_0_96 was saved and received the ID: 16677233\n",
      "The job murn_job_Al_fcc_0_98 was saved and received the ID: 16677234\n",
      "The job murn_job_Al_fcc_1_0 was saved and received the ID: 16677235\n",
      "The job murn_job_Al_fcc_1_02 was saved and received the ID: 16677236\n",
      "The job murn_job_Al_fcc_1_04 was saved and received the ID: 16677237\n",
      "The job murn_job_Al_fcc_1_06 was saved and received the ID: 16677238\n",
      "The job murn_job_Al_fcc_1_08 was saved and received the ID: 16677239\n",
      "The job murn_job_Al_fcc_1_1 was saved and received the ID: 16677240\n",
      "The job Al_bcc_relax was saved and received the ID: 16677241\n",
      "The job murn_job_Al_bcc was saved and received the ID: 16677242\n",
      "The job murn_job_Al_bcc_0_9 was saved and received the ID: 16677243\n",
      "The job murn_job_Al_bcc_0_92 was saved and received the ID: 16677244\n",
      "The job murn_job_Al_bcc_0_94 was saved and received the ID: 16677245\n",
      "The job murn_job_Al_bcc_0_96 was saved and received the ID: 16677246\n",
      "The job murn_job_Al_bcc_0_98 was saved and received the ID: 16677247\n",
      "The job murn_job_Al_bcc_1_0 was saved and received the ID: 16677248\n",
      "The job murn_job_Al_bcc_1_02 was saved and received the ID: 16677249\n",
      "The job murn_job_Al_bcc_1_04 was saved and received the ID: 16677250\n",
      "The job murn_job_Al_bcc_1_06 was saved and received the ID: 16677251\n",
      "The job murn_job_Al_bcc_1_08 was saved and received the ID: 16677252\n",
      "The job murn_job_Al_bcc_1_1 was saved and received the ID: 16677253\n",
      "The job Al_sc_relax was saved and received the ID: 16677254\n",
      "The job murn_job_Al_sc was saved and received the ID: 16677255\n",
      "The job murn_job_Al_sc_0_9 was saved and received the ID: 16677256\n",
      "The job murn_job_Al_sc_0_92 was saved and received the ID: 16677257\n",
      "The job murn_job_Al_sc_0_94 was saved and received the ID: 16677258\n",
      "The job murn_job_Al_sc_0_96 was saved and received the ID: 16677259\n",
      "The job murn_job_Al_sc_0_98 was saved and received the ID: 16677260\n",
      "The job murn_job_Al_sc_1_0 was saved and received the ID: 16677261\n",
      "The job murn_job_Al_sc_1_02 was saved and received the ID: 16677262\n",
      "The job murn_job_Al_sc_1_04 was saved and received the ID: 16677263\n",
      "The job murn_job_Al_sc_1_06 was saved and received the ID: 16677264\n",
      "The job murn_job_Al_sc_1_08 was saved and received the ID: 16677265\n",
      "The job murn_job_Al_sc_1_1 was saved and received the ID: 16677266\n",
      "The job Ni_fcc_relax was saved and received the ID: 16677267\n",
      "The job murn_job_Ni_fcc was saved and received the ID: 16677268\n",
      "The job murn_job_Ni_fcc_0_9 was saved and received the ID: 16677269\n",
      "The job murn_job_Ni_fcc_0_92 was saved and received the ID: 16677270\n",
      "The job murn_job_Ni_fcc_0_94 was saved and received the ID: 16677271\n",
      "The job murn_job_Ni_fcc_0_96 was saved and received the ID: 16677272\n",
      "The job murn_job_Ni_fcc_0_98 was saved and received the ID: 16677273\n",
      "The job murn_job_Ni_fcc_1_0 was saved and received the ID: 16677274\n",
      "The job murn_job_Ni_fcc_1_02 was saved and received the ID: 16677275\n",
      "The job murn_job_Ni_fcc_1_04 was saved and received the ID: 16677276\n",
      "The job murn_job_Ni_fcc_1_06 was saved and received the ID: 16677277\n",
      "The job murn_job_Ni_fcc_1_08 was saved and received the ID: 16677278\n",
      "The job murn_job_Ni_fcc_1_1 was saved and received the ID: 16677279\n",
      "The job Ni_bcc_relax was saved and received the ID: 16677280\n",
      "The job murn_job_Ni_bcc was saved and received the ID: 16677281\n",
      "The job murn_job_Ni_bcc_0_9 was saved and received the ID: 16677282\n",
      "The job murn_job_Ni_bcc_0_92 was saved and received the ID: 16677284\n",
      "The job murn_job_Ni_bcc_0_94 was saved and received the ID: 16677285\n",
      "The job murn_job_Ni_bcc_0_96 was saved and received the ID: 16677287\n",
      "The job murn_job_Ni_bcc_0_98 was saved and received the ID: 16677288\n",
      "The job murn_job_Ni_bcc_1_0 was saved and received the ID: 16677289\n",
      "The job murn_job_Ni_bcc_1_02 was saved and received the ID: 16677290\n",
      "The job murn_job_Ni_bcc_1_04 was saved and received the ID: 16677291\n",
      "The job murn_job_Ni_bcc_1_06 was saved and received the ID: 16677292\n",
      "The job murn_job_Ni_bcc_1_08 was saved and received the ID: 16677293\n",
      "The job murn_job_Ni_bcc_1_1 was saved and received the ID: 16677294\n",
      "The job Ni_sc_relax was saved and received the ID: 16677295\n",
      "The job murn_job_Ni_sc was saved and received the ID: 16677296\n",
      "The job murn_job_Ni_sc_0_9 was saved and received the ID: 16677297\n",
      "The job murn_job_Ni_sc_0_92 was saved and received the ID: 16677298\n",
      "The job murn_job_Ni_sc_0_94 was saved and received the ID: 16677299\n",
      "The job murn_job_Ni_sc_0_96 was saved and received the ID: 16677300\n",
      "The job murn_job_Ni_sc_0_98 was saved and received the ID: 16677301\n",
      "The job murn_job_Ni_sc_1_0 was saved and received the ID: 16677302\n",
      "The job murn_job_Ni_sc_1_02 was saved and received the ID: 16677303\n",
      "The job murn_job_Ni_sc_1_04 was saved and received the ID: 16677304\n",
      "The job murn_job_Ni_sc_1_06 was saved and received the ID: 16677305\n",
      "The job murn_job_Ni_sc_1_08 was saved and received the ID: 16677306\n",
      "The job murn_job_Ni_sc_1_1 was saved and received the ID: 16677307\n",
      "The job NiAl_B2_relax was saved and received the ID: 16677308\n",
      "The job murn_job_NiAl_B2 was saved and received the ID: 16677309\n",
      "The job murn_job_NiAl_B2_0_9 was saved and received the ID: 16677310\n",
      "The job murn_job_NiAl_B2_0_92 was saved and received the ID: 16677311\n",
      "The job murn_job_NiAl_B2_0_94 was saved and received the ID: 16677312\n",
      "The job murn_job_NiAl_B2_0_96 was saved and received the ID: 16677313\n",
      "The job murn_job_NiAl_B2_0_98 was saved and received the ID: 16677314\n",
      "The job murn_job_NiAl_B2_1_0 was saved and received the ID: 16677315\n",
      "The job murn_job_NiAl_B2_1_02 was saved and received the ID: 16677316\n",
      "The job murn_job_NiAl_B2_1_04 was saved and received the ID: 16677317\n",
      "The job murn_job_NiAl_B2_1_06 was saved and received the ID: 16677318\n",
      "The job murn_job_NiAl_B2_1_08 was saved and received the ID: 16677319\n",
      "The job murn_job_NiAl_B2_1_1 was saved and received the ID: 16677320\n",
      "The job Al_fcc_relax was saved and received the ID: 16677321\n",
      "The job murn_job_Al_fcc was saved and received the ID: 16677322\n",
      "The job murn_job_Al_fcc_0_9 was saved and received the ID: 16677323\n",
      "The job murn_job_Al_fcc_0_92 was saved and received the ID: 16677324\n",
      "The job murn_job_Al_fcc_0_94 was saved and received the ID: 16677325\n",
      "The job murn_job_Al_fcc_0_96 was saved and received the ID: 16677326\n",
      "The job murn_job_Al_fcc_0_98 was saved and received the ID: 16677327\n",
      "The job murn_job_Al_fcc_1_0 was saved and received the ID: 16677328\n",
      "The job murn_job_Al_fcc_1_02 was saved and received the ID: 16677329\n",
      "The job murn_job_Al_fcc_1_04 was saved and received the ID: 16677330\n",
      "The job murn_job_Al_fcc_1_06 was saved and received the ID: 16677331\n",
      "The job murn_job_Al_fcc_1_08 was saved and received the ID: 16677332\n",
      "The job murn_job_Al_fcc_1_1 was saved and received the ID: 16677333\n",
      "The job Al_bcc_relax was saved and received the ID: 16677334\n",
      "The job murn_job_Al_bcc was saved and received the ID: 16677335\n",
      "The job murn_job_Al_bcc_0_9 was saved and received the ID: 16677336\n",
      "The job murn_job_Al_bcc_0_92 was saved and received the ID: 16677337\n",
      "The job murn_job_Al_bcc_0_94 was saved and received the ID: 16677338\n",
      "The job murn_job_Al_bcc_0_96 was saved and received the ID: 16677339\n",
      "The job murn_job_Al_bcc_0_98 was saved and received the ID: 16677340\n",
      "The job murn_job_Al_bcc_1_0 was saved and received the ID: 16677341\n",
      "The job murn_job_Al_bcc_1_02 was saved and received the ID: 16677342\n",
      "The job murn_job_Al_bcc_1_04 was saved and received the ID: 16677343\n",
      "The job murn_job_Al_bcc_1_06 was saved and received the ID: 16677344\n",
      "The job murn_job_Al_bcc_1_08 was saved and received the ID: 16677345\n",
      "The job murn_job_Al_bcc_1_1 was saved and received the ID: 16677346\n",
      "The job Al_sc_relax was saved and received the ID: 16677347\n",
      "The job murn_job_Al_sc was saved and received the ID: 16677348\n",
      "The job murn_job_Al_sc_0_9 was saved and received the ID: 16677349\n",
      "The job murn_job_Al_sc_0_92 was saved and received the ID: 16677350\n",
      "The job murn_job_Al_sc_0_94 was saved and received the ID: 16677351\n",
      "The job murn_job_Al_sc_0_96 was saved and received the ID: 16677352\n",
      "The job murn_job_Al_sc_0_98 was saved and received the ID: 16677353\n",
      "The job murn_job_Al_sc_1_0 was saved and received the ID: 16677354\n",
      "The job murn_job_Al_sc_1_02 was saved and received the ID: 16677355\n",
      "The job murn_job_Al_sc_1_04 was saved and received the ID: 16677356\n",
      "The job murn_job_Al_sc_1_06 was saved and received the ID: 16677357\n",
      "The job murn_job_Al_sc_1_08 was saved and received the ID: 16677358\n",
      "The job murn_job_Al_sc_1_1 was saved and received the ID: 16677359\n",
      "The job Ni_fcc_relax was saved and received the ID: 16677360\n",
      "The job murn_job_Ni_fcc was saved and received the ID: 16677361\n",
      "The job murn_job_Ni_fcc_0_9 was saved and received the ID: 16677362\n",
      "The job murn_job_Ni_fcc_0_92 was saved and received the ID: 16677363\n",
      "The job murn_job_Ni_fcc_0_94 was saved and received the ID: 16677364\n",
      "The job murn_job_Ni_fcc_0_96 was saved and received the ID: 16677365\n",
      "The job murn_job_Ni_fcc_0_98 was saved and received the ID: 16677366\n",
      "The job murn_job_Ni_fcc_1_0 was saved and received the ID: 16677367\n",
      "The job murn_job_Ni_fcc_1_02 was saved and received the ID: 16677368\n",
      "The job murn_job_Ni_fcc_1_04 was saved and received the ID: 16677369\n",
      "The job murn_job_Ni_fcc_1_06 was saved and received the ID: 16677370\n",
      "The job murn_job_Ni_fcc_1_08 was saved and received the ID: 16677371\n",
      "The job murn_job_Ni_fcc_1_1 was saved and received the ID: 16677372\n",
      "The job Ni_bcc_relax was saved and received the ID: 16677373\n",
      "The job murn_job_Ni_bcc was saved and received the ID: 16677374\n",
      "The job murn_job_Ni_bcc_0_9 was saved and received the ID: 16677375\n",
      "The job murn_job_Ni_bcc_0_92 was saved and received the ID: 16677376\n",
      "The job murn_job_Ni_bcc_0_94 was saved and received the ID: 16677377\n",
      "The job murn_job_Ni_bcc_0_96 was saved and received the ID: 16677378\n",
      "The job murn_job_Ni_bcc_0_98 was saved and received the ID: 16677379\n",
      "The job murn_job_Ni_bcc_1_0 was saved and received the ID: 16677380\n",
      "The job murn_job_Ni_bcc_1_02 was saved and received the ID: 16677381\n",
      "The job murn_job_Ni_bcc_1_04 was saved and received the ID: 16677382\n",
      "The job murn_job_Ni_bcc_1_06 was saved and received the ID: 16677383\n",
      "The job murn_job_Ni_bcc_1_08 was saved and received the ID: 16677384\n",
      "The job murn_job_Ni_bcc_1_1 was saved and received the ID: 16677385\n",
      "The job Ni_sc_relax was saved and received the ID: 16677386\n",
      "The job murn_job_Ni_sc was saved and received the ID: 16677387\n",
      "The job murn_job_Ni_sc_0_9 was saved and received the ID: 16677388\n",
      "The job murn_job_Ni_sc_0_92 was saved and received the ID: 16677389\n",
      "The job murn_job_Ni_sc_0_94 was saved and received the ID: 16677390\n",
      "The job murn_job_Ni_sc_0_96 was saved and received the ID: 16677391\n",
      "The job murn_job_Ni_sc_0_98 was saved and received the ID: 16677392\n",
      "The job murn_job_Ni_sc_1_0 was saved and received the ID: 16677393\n",
      "The job murn_job_Ni_sc_1_02 was saved and received the ID: 16677394\n",
      "The job murn_job_Ni_sc_1_04 was saved and received the ID: 16677395\n",
      "The job murn_job_Ni_sc_1_06 was saved and received the ID: 16677396\n",
      "The job murn_job_Ni_sc_1_08 was saved and received the ID: 16677397\n",
      "The job murn_job_Ni_sc_1_1 was saved and received the ID: 16677398\n",
      "The job NiAl_B2_relax was saved and received the ID: 16677399\n",
      "The job murn_job_NiAl_B2 was saved and received the ID: 16677401\n",
      "The job murn_job_NiAl_B2_0_9 was saved and received the ID: 16677402\n",
      "The job murn_job_NiAl_B2_0_92 was saved and received the ID: 16677404\n",
      "The job murn_job_NiAl_B2_0_94 was saved and received the ID: 16677405\n",
      "The job murn_job_NiAl_B2_0_96 was saved and received the ID: 16677406\n",
      "The job murn_job_NiAl_B2_0_98 was saved and received the ID: 16677407\n",
      "The job murn_job_NiAl_B2_1_0 was saved and received the ID: 16677408\n",
      "The job murn_job_NiAl_B2_1_02 was saved and received the ID: 16677409\n",
      "The job murn_job_NiAl_B2_1_04 was saved and received the ID: 16677411\n",
      "The job murn_job_NiAl_B2_1_06 was saved and received the ID: 16677413\n",
      "The job murn_job_NiAl_B2_1_08 was saved and received the ID: 16677414\n",
      "The job murn_job_NiAl_B2_1_1 was saved and received the ID: 16677415\n"
     ]
    }
   ],
   "source": [
    "for pot in potential_list:\n",
    "    with pr.open(clean_project_name(pot)) as pr_pot:\n",
    "        for compound, compound_dict in struct_dict.items():\n",
    "            for crys_structure in compound_dict[\"s_murn\"]:\n",
    "                \n",
    "                # Relax structure\n",
    "                if crys_structure == \"B2\":\n",
    "                    basis = ase_to_pyiron(B2([\"Ni\", \"Al\"], latticeconstant=compound_dict[\"a\"]))\n",
    "                else:\n",
    "                    basis = pr_pot.create_ase_bulk(compound, crys_structure, a=compound_dict[\"a\"])\n",
    "                job_relax = pr_pot.create_job(pr_pot.job_type.Lammps, f\"{compound}_{crys_structure}_relax\", delete_existing_job=True)\n",
    "\n",
    "                job_relax.structure = basis\n",
    "                job_relax.potential = pot\n",
    "                job_relax.calc_minimize(pressure=0)\n",
    "                job_relax.run()\n",
    "                \n",
    "                # Murnaghan\n",
    "                job_ref = pr_pot.create_job(pr_pot.job_type.Lammps, f\"ref_job_{compound}_{crys_structure}\")\n",
    "                job_ref.structure = job_relax.get_structure(-1)\n",
    "                job_ref.potential = pot\n",
    "                job_ref.calc_minimize()\n",
    "                murn_job = job_ref.create_job(pr_pot.job_type.Murnaghan, f\"murn_job_{compound}_{crys_structure}\")\n",
    "                murn_job.input[\"vol_range\"] = 0.1\n",
    "                murn_job.run()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "fdc89ebb-3c2a-4315-8fe0-3ae470375223",
   "metadata": {},
   "outputs": [],
   "source": [
    "##pr.remove_jobs(recursive=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "ef2f414b-64b8-49aa-87e9-e204950da938",
   "metadata": {},
   "outputs": [],
   "source": [
    "# Define functions to get data\n",
    "\n",
    "# Only work with Murnaghan jobs\n",
    "def get_only_murn(job_table):\n",
    "    return (job_table.hamilton == \"Murnaghan\") & (job_table.status == \"finished\") \n",
    "\n",
    "def get_eq_vol(job_path):\n",
    "    return job_path[\"output/equilibrium_volume\"]\n",
    "\n",
    "def get_eq_lp(job_path):\n",
    "    return np.linalg.norm(job_path[\"output/structure/cell/cell\"][0]) * np.sqrt(2)\n",
    "\n",
    "def get_eq_bm(job_path):\n",
    "    return job_path[\"output/equilibrium_bulk_modulus\"]\n",
    "\n",
    "def get_potential(job_path):\n",
    "    return job_path.project.path.split(\"/\")[-3]\n",
    "\n",
    "def get_eq_energy(job_path):\n",
    "    return job_path[\"output/equilibrium_energy\"]\n",
    "\n",
    "def get_n_atoms(job_path):\n",
    "    return len(job_path[\"output/structure/positions\"])\n",
    "\n",
    "\n",
    "def get_potential(job_path):\n",
    "    return job_path.project.path.split(\"/\")[-2]\n",
    "\n",
    "def get_crystal_structure(job_path):\n",
    "    return job_path.job_name.split(\"_\")[-1]\n",
    "\n",
    "def get_compound(job_path):\n",
    "    return job_path.job_name.split(\"_\")[-2]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "255c28af-e4af-48c6-ae01-e90377c94e32",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The job table_murn was saved and received the ID: 16677416\n"
     ]
    },
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "8c9a7c2999ed473ca9237e9dc69af3dd",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "Loading and filtering jobs:   0%|          | 0/21 [00:00<?, ?it/s]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "13803a24627045be85eb7b7309aae513",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "Processing jobs:   0%|          | 0/21 [00:00<?, ?it/s]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "# Compile data using pyiron tables\n",
    "table = pr.create_table(\"table_murn\", delete_existing_job=True)\n",
    "table.convert_to_object = True\n",
    "table.db_filter_function = get_only_murn\n",
    "table.add[\"potential\"] = get_potential\n",
    "table.add[\"compound\"] = get_compound\n",
    "table.add[\"crystal_structure\"] = get_crystal_structure\n",
    "table.add[\"a\"] = get_eq_lp\n",
    "table.add[\"eq_vol\"] = get_eq_vol\n",
    "table.add[\"eq_bm\"] = get_eq_bm\n",
    "table.add[\"eq_energy\"] = get_eq_energy\n",
    "table.add[\"n_atoms\"] = get_n_atoms\n",
    "table.run()\n",
    "data_murn = table.get_dataframe()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "id": "240863b0-1934-4f83-abc1-69ad1796cca8",
   "metadata": {},
   "outputs": [],
   "source": [
    "pr.job_table(status=\"finished\");"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "fba90359-a2a5-4f83-9fa8-6dc4d87f5743",
   "metadata": {},
   "source": [
    "## Elastic constants and Phonons"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "0d1c799c-f10b-462d-aaea-253cee4b4b3e",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1995--Angelo-J-E--Ni-Al-H--LAMMPS--ipr1\n",
      "The job elastic_job_Al_fcc was saved and received the ID: 16677419\n",
      "The job s_e_0 was saved and received the ID: 16677420\n",
      "The job s_01_e_m0_05000 was saved and received the ID: 16677421\n",
      "The job s_01_e_m0_02500 was saved and received the ID: 16677422\n",
      "The job s_01_e_0_02500 was saved and received the ID: 16677423\n",
      "The job s_01_e_0_05000 was saved and received the ID: 16677424\n",
      "The job s_08_e_m0_05000 was saved and received the ID: 16677425\n",
      "The job s_08_e_m0_02500 was saved and received the ID: 16677426\n",
      "The job s_08_e_0_02500 was saved and received the ID: 16677427\n",
      "The job s_08_e_0_05000 was saved and received the ID: 16677428\n",
      "The job s_23_e_m0_05000 was saved and received the ID: 16677429\n",
      "The job s_23_e_m0_02500 was saved and received the ID: 16677430\n",
      "The job s_23_e_0_02500 was saved and received the ID: 16677431\n",
      "The job s_23_e_0_05000 was saved and received the ID: 16677432\n",
      "The job phonopy_job_Al_fcc was saved and received the ID: 16677433\n",
      "The job ref_job_Al_fcc_0 was saved and received the ID: 16677434\n",
      "The job elastic_job_Al_bcc was saved and received the ID: 16677435\n",
      "The job s_e_0 was saved and received the ID: 16677436\n",
      "The job s_01_e_m0_05000 was saved and received the ID: 16677437\n",
      "The job s_01_e_m0_02500 was saved and received the ID: 16677438\n",
      "The job s_01_e_0_02500 was saved and received the ID: 16677439\n",
      "The job s_01_e_0_05000 was saved and received the ID: 16677440\n",
      "The job s_08_e_m0_05000 was saved and received the ID: 16677441\n",
      "The job s_08_e_m0_02500 was saved and received the ID: 16677442\n",
      "The job s_08_e_0_02500 was saved and received the ID: 16677443\n",
      "The job s_08_e_0_05000 was saved and received the ID: 16677444\n",
      "The job s_23_e_m0_05000 was saved and received the ID: 16677445\n",
      "The job s_23_e_m0_02500 was saved and received the ID: 16677446\n",
      "The job s_23_e_0_02500 was saved and received the ID: 16677447\n",
      "The job s_23_e_0_05000 was saved and received the ID: 16677448\n",
      "The job phonopy_job_Al_bcc was saved and received the ID: 16677449\n",
      "The job ref_job_Al_bcc_0 was saved and received the ID: 16677450\n",
      "The job elastic_job_Al_sc was saved and received the ID: 16677451\n",
      "The job s_e_0 was saved and received the ID: 16677452\n",
      "The job s_01_e_m0_05000 was saved and received the ID: 16677453\n",
      "The job s_01_e_m0_02500 was saved and received the ID: 16677454\n",
      "The job s_01_e_0_02500 was saved and received the ID: 16677455\n",
      "The job s_01_e_0_05000 was saved and received the ID: 16677456\n",
      "The job s_08_e_m0_05000 was saved and received the ID: 16677457\n",
      "The job s_08_e_m0_02500 was saved and received the ID: 16677458\n",
      "The job s_08_e_0_02500 was saved and received the ID: 16677459\n",
      "The job s_08_e_0_05000 was saved and received the ID: 16677460\n",
      "The job s_23_e_m0_05000 was saved and received the ID: 16677461\n",
      "The job s_23_e_m0_02500 was saved and received the ID: 16677462\n",
      "The job s_23_e_0_02500 was saved and received the ID: 16677463\n",
      "The job s_23_e_0_05000 was saved and received the ID: 16677464\n",
      "The job phonopy_job_Al_sc was saved and received the ID: 16677465\n",
      "The job ref_job_Al_sc_0 was saved and received the ID: 16677466\n",
      "The job elastic_job_Ni_fcc was saved and received the ID: 16677467\n",
      "The job s_e_0 was saved and received the ID: 16677468\n",
      "The job s_01_e_m0_05000 was saved and received the ID: 16677469\n",
      "The job s_01_e_m0_02500 was saved and received the ID: 16677470\n",
      "The job s_01_e_0_02500 was saved and received the ID: 16677471\n",
      "The job s_01_e_0_05000 was saved and received the ID: 16677472\n",
      "The job s_08_e_m0_05000 was saved and received the ID: 16677473\n",
      "The job s_08_e_m0_02500 was saved and received the ID: 16677474\n",
      "The job s_08_e_0_02500 was saved and received the ID: 16677475\n",
      "The job s_08_e_0_05000 was saved and received the ID: 16677476\n",
      "The job s_23_e_m0_05000 was saved and received the ID: 16677477\n",
      "The job s_23_e_m0_02500 was saved and received the ID: 16677478\n",
      "The job s_23_e_0_02500 was saved and received the ID: 16677479\n",
      "The job s_23_e_0_05000 was saved and received the ID: 16677480\n",
      "The job phonopy_job_Ni_fcc was saved and received the ID: 16677481\n",
      "The job ref_job_Ni_fcc_0 was saved and received the ID: 16677482\n",
      "The job elastic_job_Ni_bcc was saved and received the ID: 16677483\n",
      "The job s_e_0 was saved and received the ID: 16677484\n",
      "The job s_01_e_m0_05000 was saved and received the ID: 16677485\n",
      "The job s_01_e_m0_02500 was saved and received the ID: 16677486\n",
      "The job s_01_e_0_02500 was saved and received the ID: 16677487\n",
      "The job s_01_e_0_05000 was saved and received the ID: 16677488\n",
      "The job s_08_e_m0_05000 was saved and received the ID: 16677489\n",
      "The job s_08_e_m0_02500 was saved and received the ID: 16677490\n",
      "The job s_08_e_0_02500 was saved and received the ID: 16677491\n",
      "The job s_08_e_0_05000 was saved and received the ID: 16677492\n",
      "The job s_23_e_m0_05000 was saved and received the ID: 16677493\n",
      "The job s_23_e_m0_02500 was saved and received the ID: 16677494\n",
      "The job s_23_e_0_02500 was saved and received the ID: 16677495\n",
      "The job s_23_e_0_05000 was saved and received the ID: 16677496\n",
      "The job phonopy_job_Ni_bcc was saved and received the ID: 16677497\n",
      "The job ref_job_Ni_bcc_0 was saved and received the ID: 16677498\n",
      "The job elastic_job_Ni_sc was saved and received the ID: 16677499\n",
      "The job s_e_0 was saved and received the ID: 16677500\n",
      "The job s_01_e_m0_05000 was saved and received the ID: 16677501\n",
      "The job s_01_e_m0_02500 was saved and received the ID: 16677502\n",
      "The job s_01_e_0_02500 was saved and received the ID: 16677503\n",
      "The job s_01_e_0_05000 was saved and received the ID: 16677504\n",
      "The job s_08_e_m0_05000 was saved and received the ID: 16677505\n",
      "The job s_08_e_m0_02500 was saved and received the ID: 16677506\n",
      "The job s_08_e_0_02500 was saved and received the ID: 16677507\n",
      "The job s_08_e_0_05000 was saved and received the ID: 16677508\n",
      "The job s_23_e_m0_05000 was saved and received the ID: 16677509\n",
      "The job s_23_e_m0_02500 was saved and received the ID: 16677510\n",
      "The job s_23_e_0_02500 was saved and received the ID: 16677511\n",
      "The job s_23_e_0_05000 was saved and received the ID: 16677512\n",
      "The job phonopy_job_Ni_sc was saved and received the ID: 16677513\n",
      "The job ref_job_Ni_sc_0 was saved and received the ID: 16677514\n",
      "The job elastic_job_NiAl_B2 was saved and received the ID: 16677515\n",
      "The job s_e_0 was saved and received the ID: 16677516\n",
      "The job s_01_e_m0_05000 was saved and received the ID: 16677517\n",
      "The job s_01_e_m0_02500 was saved and received the ID: 16677518\n",
      "The job s_01_e_0_02500 was saved and received the ID: 16677519\n",
      "The job s_01_e_0_05000 was saved and received the ID: 16677520\n",
      "The job s_08_e_m0_05000 was saved and received the ID: 16677521\n",
      "The job s_08_e_m0_02500 was saved and received the ID: 16677522\n",
      "The job s_08_e_0_02500 was saved and received the ID: 16677523\n",
      "The job s_08_e_0_05000 was saved and received the ID: 16677524\n",
      "The job s_23_e_m0_05000 was saved and received the ID: 16677525\n",
      "The job s_23_e_m0_02500 was saved and received the ID: 16677526\n",
      "The job s_23_e_0_02500 was saved and received the ID: 16677527\n",
      "The job s_23_e_0_05000 was saved and received the ID: 16677528\n",
      "The job phonopy_job_NiAl_B2 was saved and received the ID: 16677529\n",
      "The job ref_job_NiAl_B2_0 was saved and received the ID: 16677530\n",
      "The job ref_job_NiAl_B2_1 was saved and received the ID: 16677531\n",
      "2002--Mishin-Y--Ni-Al--LAMMPS--ipr1\n",
      "The job elastic_job_Al_fcc was saved and received the ID: 16677532\n",
      "The job s_e_0 was saved and received the ID: 16677533\n",
      "The job s_01_e_m0_05000 was saved and received the ID: 16677534\n",
      "The job s_01_e_m0_02500 was saved and received the ID: 16677535\n",
      "The job s_01_e_0_02500 was saved and received the ID: 16677536\n",
      "The job s_01_e_0_05000 was saved and received the ID: 16677537\n",
      "The job s_08_e_m0_05000 was saved and received the ID: 16677538\n",
      "The job s_08_e_m0_02500 was saved and received the ID: 16677539\n",
      "The job s_08_e_0_02500 was saved and received the ID: 16677540\n",
      "The job s_08_e_0_05000 was saved and received the ID: 16677541\n",
      "The job s_23_e_m0_05000 was saved and received the ID: 16677542\n",
      "The job s_23_e_m0_02500 was saved and received the ID: 16677543\n",
      "The job s_23_e_0_02500 was saved and received the ID: 16677544\n",
      "The job s_23_e_0_05000 was saved and received the ID: 16677545\n",
      "The job phonopy_job_Al_fcc was saved and received the ID: 16677546\n",
      "The job ref_job_Al_fcc_0 was saved and received the ID: 16677547\n",
      "The job elastic_job_Al_bcc was saved and received the ID: 16677548\n",
      "The job s_e_0 was saved and received the ID: 16677549\n",
      "The job s_01_e_m0_05000 was saved and received the ID: 16677550\n",
      "The job s_01_e_m0_02500 was saved and received the ID: 16677551\n",
      "The job s_01_e_0_02500 was saved and received the ID: 16677552\n",
      "The job s_01_e_0_05000 was saved and received the ID: 16677553\n",
      "The job s_08_e_m0_05000 was saved and received the ID: 16677554\n",
      "The job s_08_e_m0_02500 was saved and received the ID: 16677555\n",
      "The job s_08_e_0_02500 was saved and received the ID: 16677556\n",
      "The job s_08_e_0_05000 was saved and received the ID: 16677557\n",
      "The job s_23_e_m0_05000 was saved and received the ID: 16677558\n",
      "The job s_23_e_m0_02500 was saved and received the ID: 16677559\n",
      "The job s_23_e_0_02500 was saved and received the ID: 16677560\n",
      "The job s_23_e_0_05000 was saved and received the ID: 16677561\n",
      "The job phonopy_job_Al_bcc was saved and received the ID: 16677562\n",
      "The job ref_job_Al_bcc_0 was saved and received the ID: 16677563\n",
      "The job elastic_job_Al_sc was saved and received the ID: 16677564\n",
      "The job s_e_0 was saved and received the ID: 16677565\n",
      "The job s_01_e_m0_05000 was saved and received the ID: 16677566\n",
      "The job s_01_e_m0_02500 was saved and received the ID: 16677567\n",
      "The job s_01_e_0_02500 was saved and received the ID: 16677568\n",
      "The job s_01_e_0_05000 was saved and received the ID: 16677569\n",
      "The job s_08_e_m0_05000 was saved and received the ID: 16677570\n",
      "The job s_08_e_m0_02500 was saved and received the ID: 16677571\n",
      "The job s_08_e_0_02500 was saved and received the ID: 16677572\n",
      "The job s_08_e_0_05000 was saved and received the ID: 16677573\n",
      "The job s_23_e_m0_05000 was saved and received the ID: 16677574\n",
      "The job s_23_e_m0_02500 was saved and received the ID: 16677575\n",
      "The job s_23_e_0_02500 was saved and received the ID: 16677576\n",
      "The job s_23_e_0_05000 was saved and received the ID: 16677577\n",
      "The job phonopy_job_Al_sc was saved and received the ID: 16677578\n",
      "The job ref_job_Al_sc_0 was saved and received the ID: 16677579\n",
      "The job elastic_job_Ni_fcc was saved and received the ID: 16677580\n",
      "The job s_e_0 was saved and received the ID: 16677581\n",
      "The job s_01_e_m0_05000 was saved and received the ID: 16677582\n",
      "The job s_01_e_m0_02500 was saved and received the ID: 16677583\n",
      "The job s_01_e_0_02500 was saved and received the ID: 16677584\n",
      "The job s_01_e_0_05000 was saved and received the ID: 16677585\n",
      "The job s_08_e_m0_05000 was saved and received the ID: 16677586\n",
      "The job s_08_e_m0_02500 was saved and received the ID: 16677587\n",
      "The job s_08_e_0_02500 was saved and received the ID: 16677588\n",
      "The job s_08_e_0_05000 was saved and received the ID: 16677589\n",
      "The job s_23_e_m0_05000 was saved and received the ID: 16677590\n",
      "The job s_23_e_m0_02500 was saved and received the ID: 16677591\n",
      "The job s_23_e_0_02500 was saved and received the ID: 16677592\n",
      "The job s_23_e_0_05000 was saved and received the ID: 16677593\n",
      "The job phonopy_job_Ni_fcc was saved and received the ID: 16677594\n",
      "The job ref_job_Ni_fcc_0 was saved and received the ID: 16677595\n",
      "The job elastic_job_Ni_bcc was saved and received the ID: 16677596\n",
      "The job s_e_0 was saved and received the ID: 16677597\n",
      "The job s_01_e_m0_05000 was saved and received the ID: 16677598\n",
      "The job s_01_e_m0_02500 was saved and received the ID: 16677599\n",
      "The job s_01_e_0_02500 was saved and received the ID: 16677600\n",
      "The job s_01_e_0_05000 was saved and received the ID: 16677601\n",
      "The job s_08_e_m0_05000 was saved and received the ID: 16677602\n",
      "The job s_08_e_m0_02500 was saved and received the ID: 16677603\n",
      "The job s_08_e_0_02500 was saved and received the ID: 16677604\n",
      "The job s_08_e_0_05000 was saved and received the ID: 16677605\n",
      "The job s_23_e_m0_05000 was saved and received the ID: 16677606\n",
      "The job s_23_e_m0_02500 was saved and received the ID: 16677607\n",
      "The job s_23_e_0_02500 was saved and received the ID: 16677608\n",
      "The job s_23_e_0_05000 was saved and received the ID: 16677609\n",
      "The job phonopy_job_Ni_bcc was saved and received the ID: 16677610\n",
      "The job ref_job_Ni_bcc_0 was saved and received the ID: 16677611\n",
      "The job elastic_job_Ni_sc was saved and received the ID: 16677612\n",
      "The job s_e_0 was saved and received the ID: 16677613\n",
      "The job s_01_e_m0_05000 was saved and received the ID: 16677614\n",
      "The job s_01_e_m0_02500 was saved and received the ID: 16677615\n",
      "The job s_01_e_0_02500 was saved and received the ID: 16677616\n",
      "The job s_01_e_0_05000 was saved and received the ID: 16677617\n",
      "The job s_08_e_m0_05000 was saved and received the ID: 16677618\n",
      "The job s_08_e_m0_02500 was saved and received the ID: 16677619\n",
      "The job s_08_e_0_02500 was saved and received the ID: 16677620\n",
      "The job s_08_e_0_05000 was saved and received the ID: 16677621\n",
      "The job s_23_e_m0_05000 was saved and received the ID: 16677622\n",
      "The job s_23_e_m0_02500 was saved and received the ID: 16677623\n",
      "The job s_23_e_0_02500 was saved and received the ID: 16677624\n",
      "The job s_23_e_0_05000 was saved and received the ID: 16677625\n",
      "The job phonopy_job_Ni_sc was saved and received the ID: 16677626\n",
      "The job ref_job_Ni_sc_0 was saved and received the ID: 16677627\n",
      "The job elastic_job_NiAl_B2 was saved and received the ID: 16677628\n",
      "The job s_e_0 was saved and received the ID: 16677629\n",
      "The job s_01_e_m0_05000 was saved and received the ID: 16677630\n",
      "The job s_01_e_m0_02500 was saved and received the ID: 16677631\n",
      "The job s_01_e_0_02500 was saved and received the ID: 16677632\n",
      "The job s_01_e_0_05000 was saved and received the ID: 16677633\n",
      "The job s_08_e_m0_05000 was saved and received the ID: 16677634\n",
      "The job s_08_e_m0_02500 was saved and received the ID: 16677635\n",
      "The job s_08_e_0_02500 was saved and received the ID: 16677636\n",
      "The job s_08_e_0_05000 was saved and received the ID: 16677637\n",
      "The job s_23_e_m0_05000 was saved and received the ID: 16677638\n",
      "The job s_23_e_m0_02500 was saved and received the ID: 16677639\n",
      "The job s_23_e_0_02500 was saved and received the ID: 16677640\n",
      "The job s_23_e_0_05000 was saved and received the ID: 16677641\n",
      "The job phonopy_job_NiAl_B2 was saved and received the ID: 16677642\n",
      "The job ref_job_NiAl_B2_0 was saved and received the ID: 16677643\n",
      "The job ref_job_NiAl_B2_1 was saved and received the ID: 16677644\n",
      "2004--Mishin-Y--Ni-Al--LAMMPS--ipr1\n",
      "The job elastic_job_Al_fcc was saved and received the ID: 16677645\n",
      "The job s_e_0 was saved and received the ID: 16677646\n",
      "The job s_01_e_m0_05000 was saved and received the ID: 16677647\n",
      "The job s_01_e_m0_02500 was saved and received the ID: 16677648\n",
      "The job s_01_e_0_02500 was saved and received the ID: 16677649\n",
      "The job s_01_e_0_05000 was saved and received the ID: 16677650\n",
      "The job s_08_e_m0_05000 was saved and received the ID: 16677651\n",
      "The job s_08_e_m0_02500 was saved and received the ID: 16677652\n",
      "The job s_08_e_0_02500 was saved and received the ID: 16677653\n",
      "The job s_08_e_0_05000 was saved and received the ID: 16677654\n",
      "The job s_23_e_m0_05000 was saved and received the ID: 16677655\n",
      "The job s_23_e_m0_02500 was saved and received the ID: 16677656\n",
      "The job s_23_e_0_02500 was saved and received the ID: 16677657\n",
      "The job s_23_e_0_05000 was saved and received the ID: 16677658\n",
      "The job phonopy_job_Al_fcc was saved and received the ID: 16677659\n",
      "The job ref_job_Al_fcc_0 was saved and received the ID: 16677660\n",
      "The job elastic_job_Al_bcc was saved and received the ID: 16677661\n",
      "The job s_e_0 was saved and received the ID: 16677662\n",
      "The job s_01_e_m0_05000 was saved and received the ID: 16677663\n",
      "The job s_01_e_m0_02500 was saved and received the ID: 16677664\n",
      "The job s_01_e_0_02500 was saved and received the ID: 16677665\n",
      "The job s_01_e_0_05000 was saved and received the ID: 16677666\n",
      "The job s_08_e_m0_05000 was saved and received the ID: 16677667\n",
      "The job s_08_e_m0_02500 was saved and received the ID: 16677668\n",
      "The job s_08_e_0_02500 was saved and received the ID: 16677669\n",
      "The job s_08_e_0_05000 was saved and received the ID: 16677670\n",
      "The job s_23_e_m0_05000 was saved and received the ID: 16677671\n",
      "The job s_23_e_m0_02500 was saved and received the ID: 16677672\n",