Created
October 7, 2015 23:42
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getting Materials Project (MP) Structure Predictor results
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{ | |
"cells": [ | |
{ | |
"cell_type": "code", | |
"execution_count": 6, | |
"metadata": { | |
"collapsed": false | |
}, | |
"outputs": [], | |
"source": [ | |
"import os\n", | |
"import requests\n", | |
"from pymatgen.matproj.snl import StructureNL" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 22, | |
"metadata": { | |
"collapsed": true | |
}, | |
"outputs": [], | |
"source": [ | |
"headers = {'X-API-KEY': os.environ['MAPI_KEY']}\n", | |
"sp_overview = 'https://materialsproject.org/apps/structure_predictor/{}/json'\n", | |
"sp_crystal = 'https://materialsproject.org/apps/structure_predictor/{}/crystals/{}/json'\n", | |
"\n", | |
"def get_sp_overview(sp_id):\n", | |
" r = requests.get(sp_overview.format(sp_id), headers=headers)\n", | |
" return r.json()\n", | |
"\n", | |
"def get_sp_crystal(sp_id, crystal_id):\n", | |
" r = requests.get(sp_crystal.format(sp_id, crystal_id), headers=headers)\n", | |
" return StructureNL.from_dict(r.json())\n", | |
"\n", | |
"def get_sp_crystals(sp_id):\n", | |
" snls = []\n", | |
" for crystal_id in (get_sp_overview(sp_id))['sp_crystal_ids']:\n", | |
" snls.append(get_sp_crystal(sp_id, crystal_id))\n", | |
" return snls" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 35, | |
"metadata": { | |
"collapsed": false | |
}, | |
"outputs": [], | |
"source": [ | |
"snls = get_sp_crystals(5816)" | |
] | |
}, | |
{ | |
"cell_type": "code", | |
"execution_count": 37, | |
"metadata": { | |
"collapsed": false | |
}, | |
"outputs": [ | |
{ | |
"data": { | |
"text/plain": [ | |
"[{u'id': u'78737', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'16794', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'165398', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'35100', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'165289', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'62068', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'280981', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'14122', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'71579', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'9869', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'85451', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'39241', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'26049', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'78778', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'412032', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'39820', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'250364', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'35139', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'165263', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'280975', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'26056', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'15583', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'18010', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'10293', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'8068', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'},\n", | |
" {u'id': u'62243', u'source': u'ICSD', u'url': u'icsd.fiz-karlsruhe.de'}]" | |
] | |
}, | |
"execution_count": 37, | |
"metadata": {}, | |
"output_type": "execute_result" | |
} | |
], | |
"source": [ | |
"[s.history[0].description for s in snls]" | |
] | |
} | |
], | |
"metadata": { | |
"kernelspec": { | |
"display_name": "Python 2", | |
"language": "python", | |
"name": "python2" | |
}, | |
"language_info": { | |
"codemirror_mode": { | |
"name": "ipython", | |
"version": 2 | |
}, | |
"file_extension": ".py", | |
"mimetype": "text/x-python", | |
"name": "python", | |
"nbconvert_exporter": "python", | |
"pygments_lexer": "ipython2", | |
"version": "2.7.10" | |
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"nbformat": 4, | |
"nbformat_minor": 0 | |
} |
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