matminer获取数据

materials project

matminer.data_retrieval.retrieve_MP.MPDataRetrieval获取materials project数据

from matminer.data_retrieval.retrieve_MP import MPDataRetrieval

mpdr=MPDataRetrieval(api_key='')

#得到所有元素材料的密度，例如那些包含一个元素的材料
df=mpdr.get_dataframe(criteria={
   'nelements':1},
                      properties=['density','pretty_formula'])
print('there are %d enties on  MP with 1 element'%(df['density'].count()))

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there are 716 enties on  MP with 1 element

获取大于4.0 eV 的所有带隙

带隙是 band_gap，大于4怎么写呢？ 是 greater than, 缩写成 gt. 在 matminer中要写成 $gt

df=mpdr.get_dataframe({
   'band_gap':{
   '$gt':4.0}},['pretty_formula','band_gap'])

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df.head()

	pretty_formula	band_gap
material_id
mp-10080	PrGeBO5	4.0136
mp-1020145	Na2Ge(S2O7)3	4.0030
mp-1021327	KLiICl	4.0542
mp-1029718	CsC2N3	4.0731
mp-1029920	Y2(CN2)3	4.0364

Get all VRH shear and bulk moduli from the “elasticity” sub-document for which no warnings are found

存在弹性常数信息用 “elasticity”: {“$exists”: True} 表示，没有警告信息用 一个空列表表示：“elasticity.warnings”: []

df=mpdr.get_dataframe({
   "elasticity":{
   "$exists":True}},
                     ['pretty_formula','elasticity.K_VRH','elasticity.G_VRH'])

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df.head()

	pretty_formula	elasticity.K_VRH	elasticity.G_VRH
material_id
mp-10003	Nb4CoSi	191.0	97.0
mp-1001023	BeC2	83.0	45.0
mp-1001788	ZrB6	179.0	41.0
mp-1002122	HfIr	202.0	12.0
mp-1002206	SiC	241.0	176.0

除了上次的搜索条件外，我们想搜索包含 Pb 和 Te 的材料：“elements”: {“KaTeX parse error: Expected '}', got 'EOF' at end of input: …above_hull": {"lt”: 1e-6}

df=mpdr.get_dataframe(criteria={
   "elasticity":{
   '$exists':True},
                               'elasticity.warnings':[],
                               'elements':{
   '$all':['Pb','Te']},
                     'e_above_hull':{
   '$lt':1e-6}},
                     properties=['elasticity.K_VRH','elasticity.G_VRH',
                                'pretty_formula','e_above_hull','bandstructure',
                                'dos'])

让我们来看看
这些稳定化合物的能带结构和状态密度，这些化合物包含 Pb 和 Te，这对热电学应用很有意思:

df.head()

	elasticity.K_VRH	elasticity.G_VRH	pretty_formula	e_above_hull	bandstructure	dos
material_id
mp-19717	40.0	24.0	TePb	0	<pymatgen.electronic_structure.bandstructure.B...	Complete DOS for Full Formula (Te1 Pb1