In [1]:

    

%load_ext autoreload
%autoreload 2


    

In [2]:

    

from aflow.entries import Entry


    

In [3]:

    

a = {
    "compound": "Be2O2",
    "auid":"aflow:ed51b7b3938f117f",
    "aurl":"aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/HEX/Be1O1_ICSD_15620",
    "agl_thermal_conductivity_300K":"53.361",
    "Egap":"7.4494"
}
A = Entry(**a)


    

In [4]:

    

A.kpoints


    

    
Out[4]:





{'nsamples': 20,
 'points': [u'\\Gamma',
  u'M,M',
  u'K,K',
  u'\\Gamma,\\Gamma',
  u'A,A',
  u'L,L',
  u'H,H',
  u'A,L',
  u'M,K',
  u'H'],
 'relaxation': array([16, 16,  8]),
 'static': array([17, 17,  9])}

In [5]:

    

from aflow.caster import _kpoints


    

In [6]:

    

_kpoints("16,16,8;17,17,9;\Gamma-M,M-K,K-\Gamma,\Gamma-A,A-L,L-H,H-A,L-M,K-H;20")


    

    
Out[6]:





{'nsamples': 20,
 'points': ['\\Gamma',
  'M,M',
  'K,K',
  '\\Gamma,\\Gamma',
  'A,A',
  'L,L',
  'H,H',
  'A,L',
  'M,K',
  'H'],
 'relaxation': array([16, 16,  8]),
 'static': array([17, 17,  9])}

In [7]:

    

from aflow.keywords import *


    

In [8]:

    

from aflow.keywords import reset
reset()


    

In [9]:

    

k = ((Egap > 6) | (Egap < 21)) & (PV_cell < 13)


    

In [17]:

    

reset()
k1 = ((Egap > 6) | (Egap < 21)) & ((PV_cell < 13) | (PV_cell > 2))


    

In [11]:

    

str(k1)


    

    
Out[11]:





'Egap(!*6:!21*),PV_cell(!13*:!*2)'

In [12]:

    

reset()


    

In [13]:

    

k3 = ((Egap > 0) & (Egap < 2) | (Egap == 5))


    

In [14]:

    

str(k3)


    

    
Out[14]:





'Egap(5:(!*0,!2*))'

In [18]:

    

str(PV_cell)


    

    
Out[18]:





'PV_cell(!13*:!*2)'

In [19]:

    

str(~PV_cell)


    

    
Out[19]:





'PV_cell(13*:!*2)'

In [20]:

    

str(PV_cell)


    

    
Out[20]:





'PV_cell(13*:!*2)'

In [22]:

    

k = (data_source == 'aflowlib') | (species % 'Si')


    

In [23]:

    

str(k)


    

    
Out[23]:





"data_source('aflowlib'):species(*'Si'*)"

In [29]:

    

reset()


    

In [30]:

    

k2 = (data_source < 'aflow') & (species < 'Ag')


    

In [31]:

    

str(k2)


    

    
Out[31]:





"data_source(*'aflow'),species(*'Ag')"

In [32]:

    

%load_ext autoreload
%autoreload 2


    

    




The autoreload extension is already loaded. To reload it, use:
  %reload_ext autoreload

In [33]:

    

import aflow
from aflow.keywords import *


    

In [34]:

    

Si = aflow.search(catalog="icsd").filter(species == 'Si').select(positions_cartesian)


    

In [35]:

    

for i, entry in enumerate(Si[90:110]):
    print(i, entry.aurl)


    

    




(0, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/BCC/Al2Mg3O12Si3_ICSD_86909')
(1, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/BCC/Al5O12Yb3_ICSD_170159')
(2, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/BCT/Au2Cs2I6_ICSD_186066')
(3, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/BCT/Ho5Ni2Sb1_ICSD_91136')
(4, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/BCT/Ho5Tl3_ICSD_639788')
(5, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/BCT/Cu1Nd2O4_ICSD_69479')
(6, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/HEX/Ir1Sb1_ICSD_44481')
(7, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/HEX/Cr1Ge3Nd1_ICSD_186693')
(8, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/HEX/Mn1Sb1_ICSD_53970')
(9, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/HEX/Cl1O12Pb5V3_ICSD_15750')
(10, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/HEX/Fe2W1_ICSD_634067')
(11, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/HEX/Os2Yb1_ICSD_647873')
(12, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/HEX/Ca1Mn1O3_ICSD_168906')
(13, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/HEX/C1Si1Ti2_ICSD_183359')
(14, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/HEX/Cu9Dy1Mg2_ICSD_245216')
(15, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/ORCI/Al1Co2Dy2_ICSD_107402')
(16, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/ORCI/Au3K2_ICSD_65113')
(17, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/BCT/Eu1Ni2P2_ICSD_631434')
(18, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/BCT/Er1Ni2Si2_ICSD_54158')
(19, 'aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/BCT/Ce1Cu2Si2_ICSD_620939')

In [36]:

    

sorted(Si.responses[2].keys())


    

    
Out[36]:





[u'101 of 60311',
 u'102 of 60311',
 u'103 of 60311',
 u'104 of 60311',
 u'105 of 60311',
 u'106 of 60311',
 u'107 of 60311',
 u'108 of 60311',
 u'109 of 60311',
 u'110 of 60311',
 u'111 of 60311',
 u'112 of 60311',
 u'113 of 60311',
 u'114 of 60311',
 u'115 of 60311',
 u'116 of 60311',
 u'117 of 60311',
 u'118 of 60311',
 u'119 of 60311',
 u'120 of 60311',
 u'121 of 60311',
 u'122 of 60311',
 u'123 of 60311',
 u'124 of 60311',
 u'125 of 60311',
 u'126 of 60311',
 u'127 of 60311',
 u'128 of 60311',
 u'129 of 60311',
 u'130 of 60311',
 u'131 of 60311',
 u'132 of 60311',
 u'133 of 60311',
 u'134 of 60311',
 u'135 of 60311',
 u'136 of 60311',
 u'137 of 60311',
 u'138 of 60311',
 u'139 of 60311',
 u'140 of 60311',
 u'141 of 60311',
 u'142 of 60311',
 u'143 of 60311',
 u'144 of 60311',
 u'145 of 60311',
 u'146 of 60311',
 u'147 of 60311',
 u'148 of 60311',
 u'149 of 60311',
 u'150 of 60311',
 u'151 of 60311',
 u'152 of 60311',
 u'153 of 60311',
 u'154 of 60311',
 u'155 of 60311',
 u'156 of 60311',
 u'157 of 60311',
 u'158 of 60311',
 u'159 of 60311',
 u'160 of 60311',
 u'161 of 60311',
 u'162 of 60311',
 u'163 of 60311',
 u'164 of 60311',
 u'165 of 60311',
 u'166 of 60311',
 u'167 of 60311',
 u'168 of 60311',
 u'169 of 60311',
 u'170 of 60311',
 u'171 of 60311',
 u'172 of 60311',
 u'173 of 60311',
 u'174 of 60311',
 u'175 of 60311',
 u'176 of 60311',
 u'177 of 60311',
 u'178 of 60311',
 u'179 of 60311',
 u'180 of 60311',
 u'181 of 60311',
 u'182 of 60311',
 u'183 of 60311',
 u'184 of 60311',
 u'185 of 60311',
 u'186 of 60311',
 u'187 of 60311',
 u'188 of 60311',
 u'189 of 60311',
 u'190 of 60311',
 u'191 of 60311',
 u'192 of 60311',
 u'193 of 60311',
 u'194 of 60311',
 u'195 of 60311',
 u'196 of 60311',
 u'197 of 60311',
 u'198 of 60311',
 u'199 of 60311',
 u'200 of 60311']

In [37]:

    

sisl = Si[0:10]


    

In [38]:

    

sisl._iter


    

    
Out[38]:





0

In [39]:

    

sisl._iter, sisl._max_entry


    

    
Out[39]:





(0, 10)

In [40]:

    

len(Si.responses)


    

    
Out[40]:





2

In [41]:

    

for entry in sisl:
    print(entry.positions_cartesian)


    

    




[[-0. -0. -0.]]
[[-0. -0. -0.]]
[[-0. -0. -0.]]
[[-0. -0. -0.]]
[[-0. -0. -0.]]
[[-0. -0. -0.]]
[[-0. -0. -0.]]
[[-0. -0. -0.]]
[[-0. -0. -0.]]
[[-0. -0. -0.]]

In [42]:

    

ss = slice(0, 10)


    

In [43]:

    

ss.


    

    




  File "<ipython-input-43-a1d7c044da04>", line 1
    ss.
       ^
SyntaxError: invalid syntax

In [44]:

    

import json
keys = json.loads("""{"__schema^2__":{"__comment__":["The zeroth element of any object or array in this document is meta.","If last element is null, element parent considered optional.","If last element is '.', element value can be anything.","If last element is '', element value can be nothing.","This document is the AAPI schema, it is self validating and order sensitive.","."],"class":["intended for document organization, defines major section. Must be one of","API only","chemistry","crystal","electronics","thermodynamics","magnetics","scintillation","mechanical","optical properties","other","calculation"],"delimiter":["An ordered set of single character seperators for distinguishing plural type property values",null],"description":["intended for popup help boxes, describes the current property: freeform text","."],"example":["Actual result that may occur in API or search context, developmental: structured text","."],"expression":["intended for materials reports, developmental. Must be one of","declarative","directive","derivative"],"format":["intended for printf style formating of property value: corresponds to the type attribute","."],"inclusion":["intended for search filters and materials reports. Must be one of","mandatory","conditional","optional","forbidden"],"search":[["intended for search and stat, Must be one of","equals -> exact match input (select or freeform) to value","contains -> substring match (select or freeform) in value","range ->   bounded match (select or freeform) in value"],"equals","contains","range",null],"status":["Development stage of property. Must be one of","production","development","deprecated","reserved"],"subclass":["intended for document organization, defines minor section","label","calculation parameters","computational resources","version","provenance","real space lattice","bravais lattice of the crystal","point group of the crystal","bravais lattice of the lattice","super lattice","reciprocal space lattice","space group","parameters",""],"syntax":["Actual setting that may be used in API or search context, developmental: structured text","."],"title":["intended for labeling property in document rendering: freeform text (HTML?)","."],"type":["intended for DB and document type handling: must be one of","string","strings","number","numbers"],"units":["units for search filter number in HTML: optional",null],"verification":["Optional list of property references designed to certify that the result is contextually relevant.",null]},"Bravais_lattice_orig":{"__comment__":[""],"description":"Returns the Bravais lattice of the original unrelaxed structure before the calculation.","title":"original bravais lattice","format":"%s","class":"crystal","subclass":"bravais lattice of the crystal","type":"string","inclusion":"optional","expression":"declarative","example":"Bravais_lattice_orig=MCLC","status":"production","syntax":"$aurl/?Bravais_lattice_orig"},"Bravais_lattice_relax":{"__comment__":[""],"description":"Returns the Bravais lattice of the original relaxed structure after the calculation.","title":"relaxed bravais lattice","format":"%s","class":"crystal","subclass":"bravais lattice of the crystal","type":"string","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","forces","kpoints","stress_tensor"],"example":"Bravais_lattice_relax=MCLC","status":"production","syntax":"$aurl/?Bravais_lattice_relax"},"Egap":{"__comment__":[""],"description":"Band gap calculated with the approximations and pseudopotentials described by other keywords.","title":"energy gap","format":"%s","class":"electronics","subclass":"","type":"number","units":"eV","inclusion":"mandatory","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"Egap=2.5","status":"production","syntax":"$aurl/?Egap"},"Egap_fit":{"__comment__":[""],"description":"Simple cross-validated correction (fit) of Egap.","title":"fitted band gap","format":"%s","class":"electronics","subclass":"","type":"number","units":"eV","inclusion":"mandatory","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"Egap_fit=3.5","status":"production","syntax":"$aurl/?Egap_fit"},"Egap_type":{"__comment__":[""],"description":"Given a band gap, this keyword describes if the system is a metal, a semi-metal, an insulator with direct or indirect band gap.","title":"band gap type","format":"%s","class":"electronics","subclass":"","type":"string","inclusion":"mandatory","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"Egap_type=insulator_direct","status":"production","syntax":"$aurl/?Egap_type"},"PV_atom":{"__comment__":[""],"description":"Pressure multiplied by volume of the atom.","title":"atomic pressure*volume","format":"%s","class":"mechanical","subclass":"","type":"number","units":"eV/atom","inclusion":"mandatory","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"PV_atom=12.13","status":"production","syntax":"$aurl/?PV_atom"},"PV_cell":{"__comment__":[""],"description":"Pressure multiplied by volume of the unit cell.","title":"unit cell pressure*volume","format":"%s","class":"mechanical","subclass":"","type":"number","units":"eV","inclusion":"mandatory","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"PV_cell=12.13","status":"production","syntax":"$aurl/?PV_cell"},"Pearson_symbol_orig":{"__comment__":[""],"description":"Returns the Pearson symbol of the original-unrelaxed structure before the calculation.","title":"original pearson symbol","format":"%s","class":"crystal","subclass":"bravais lattice of the crystal","type":"string","inclusion":"mandatory","expression":"declarative","example":"Pearson_symbol_orig=mS32","status":"production","syntax":"$aurl/?Pearson_symbol_orig"},"Pearson_symbol_relax":{"__comment__":[""],"description":"Returns the Pearson symbol of the relaxed structure after the calculation.","title":"relaxed pearson symbol","format":"%s","class":"crystal","subclass":"bravais lattice of the crystal","type":"string","inclusion":"mandatory","expression":"derivative","verification":["stress_tensor"],"example":"Pearson_symbol_relax=mS32","status":"production","syntax":"$aurl/?Pearson_symbol_relax"},"Pulay_stress":{"__comment__":[""],"description":"Returns a metric of the basis set inconsistency for the calculation.","title":"Pulay Stress","format":"%s","class":"mechanical","subclass":"","type":"number","units":"kbar","inclusion":"mandatory","expression":"derivative","example":"pulay_stress=10.0","status":"development","syntax":"$aurl/?pulay_stress"},"Pullay_stress":{"__comment__":[""],"description":"Returns a metric of the basis set inconsistency for the calculation.","title":"Pulay Stress","format":"%s","class":"mechanical","subclass":"","type":"number","units":"kbar","inclusion":"mandatory","expression":"derivative","example":"Pullay_stress=10.0","status":"deprecated","syntax":"$aurl/?Pullay_stress"},"ael_bulk_modulus_reuss":{"__comment__":[""],"description":"Returns the bulk modulus as calculated using the Reuss method with AEL.","title":"AEL Reuss bulk modulus","format":"%s","class":"mechanical","subclass":"","type":"number","units":"GPa","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"ael_bulk_modulus_reuss=105.315","status":"production","syntax":"$aurl/?ael_bulk_modulus_reuss"},"ael_bulk_modulus_voigt":{"__comment__":[""],"description":"Returns the bulk modulus as calculated using the Voigt method with AEL.","title":"AEL Voigt bulk modulus","format":"%s","class":"mechanical","subclass":"","type":"number","units":"GPa","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"ael_bulk_modulus_voiht=105.315","status":"production","syntax":"$aurl/?ael_bulk_modulus_voigt"},"ael_bulk_modulus_vrh":{"__comment__":[""],"description":"Returns the bulk modulus as calculated using the Voigt-Reuss-Hill average with AEL.","title":"AEL VRH bulk modulus","format":"%s","class":"mechanical","subclass":"","type":"number","units":"GPa","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"ael_bulk_modulus_vrh=105.315","status":"production","syntax":"$aurl/?ael_bulk_modulus_vrh"},"ael_elastic_anisotropy":{"__comment__":[""],"description":"Returns the elastic anisotropy as calculated with AEL.","title":"AEL elastic anisotropy","format":"%s","class":"mechanical","subclass":"","type":"number","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"ael_elastic_anisotropy=0.0008165","status":"production","syntax":"$aurl/?ael_elastic_anisotropy"},"ael_poisson_ratio":{"__comment__":[""],"description":"Returns the istropic Poisson ratio as calculated with AEL.","title":"AEL Poisson ratio","format":"%s","class":"mechanical","subclass":"","type":"number","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"ael_poisson_ratio=0.216","status":"production","syntax":"$aurl/?ael_poisson_ratio"},"ael_shear_modulus_reuss":{"__comment__":[""],"description":"Returns the shear modulus as calculated using the Reuss method with AEL.","title":"AEL Reuss shear modulus","format":"%s","class":"mechanical","subclass":"","type":"number","units":"GPa","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"ael_shear_modulus_reuss=73.787","status":"production","syntax":"$aurl/?ael_shear_modulus_reuss"},"ael_shear_modulus_voigt":{"__comment__":[""],"description":"Returns the shear modulus as calculated using the Voigt method with AEL.","title":"AEL Voigt shear modulus","format":"%s","class":"mechanical","subclass":"","type":"number","units":"GPa","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"ael_shear_modulus_voigt=73.799","status":"production","syntax":"$aurl/?ael_shear_modulus_voigt"},"ael_shear_modulus_vrh":{"__comment__":[""],"description":"Returns the shear modulus as calculated using the Voigt-Reuss-Hill average with AEL.","title":"AEL VRH shear modulus","format":"%s","class":"mechanical","subclass":"","type":"number","units":"GPa","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"ael_shear_modulus_vrh=73.793","status":"production","syntax":"$aurl/?ael_shear_modulus_vrh"},"aflow_version":{"__comment__":[""],"description":"Returns the version number of AFLOW used to perform the calculation.","title":"aflow version","format":"%s","class":"calculation","subclass":"version","type":"string","inclusion":"optional","expression":"declarative","example":"aflow_version=aflow30641","status":"production","syntax":"$aurl/?aflow_version"},"aflowlib_date":{"__comment__":[""],"description":"Returns the date of the AFLOW post-processor which generated the entry for the library.","title":"material generation date","format":"%s","class":"calculation","subclass":"version","type":"string","inclusion":"optional","expression":"declarative","example":"aflowlib_date=20140204_13:10:39_GMT-5","status":"production","syntax":"$aurl/?aflowlib_date"},"aflowlib_entries":{"__comment__":[""],"description":"For projects and set-layer entries, aflowlib_entries lists the available sub-entries which are associated with the $aurl of the subdirectories.  By parsing $aurl/?aflowlib_entries (containing $aurl/aflowlib_entries_number entries) the user finds further locations to interrogate.","title":"aflowlib entries","format":"%s","class":"API only","subclass":"","type":"strings","delimiter":",","inclusion":"conditional","expression":"directive","example":"aflowlib_entries=AgAl,AgAs,AgAu,AgB_h,AgBa_sv,AgBe_sv,AgBi_d,AgBr,AgCa_sv,...","status":"production","syntax":"$aurl/?aflowlib_entries"},"aflowlib_entries_number":{"__comment__":[""],"description":"For projects and set-layer entries, aflowlib_entrieslists the available sub-entries which are associated with the $aurl of the subdirectories.  By parsing $aurl/?aflowlib_entries (containing $aurl/aflowlib_entries_number entries) the user finds further locations to interrogate.","title":"aflowlib entry count","format":"%s","class":"API only","subclass":"","type":"number","inclusion":"conditional","expression":"directive","example":"aflowlib_entries_number=654","status":"production","syntax":"$aurl/?aflowlib_entries_number"},"aflowlib_version":{"__comment__":[""],"description":"Returns the version of the AFLOW post-processor which generated the entry for the library.","title":"aflowlib version","format":"%s","class":"calculation","subclass":"version","type":"string","inclusion":"optional","expression":"declarative","example":"aflowlib_version=3.1.103","status":"production","syntax":"$aurl/?aflowlib_version"},"agl_acoustic_debye":{"__comment__":[""],"description":"Returns the acoustic Debye temperature as calculated with AGL.","title":"AGL acoustic Debye temperature","format":"%s","class":"thermodynamics","subclass":"","type":"number","units":"K","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"agl_acoustic_debye=492","status":"production","syntax":"$aurl/?agl_acoustic_debye"},"agl_bulk_modulus_isothermal_300K":{"__comment__":[""],"description":"Returns the isothermal bulk modulus at 300K as calculated with AGL.","title":"AGL isothermal bulk modulus 300K","format":"%s","class":"mechanical","subclass":"","type":"number","units":"GPa","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"agl_bulk_modulus_isothermal_300K=96.6","status":"production","syntax":"$aurl/?agl_bulk_modulus_isothermal_300K"},"agl_bulk_modulus_static_300K":{"__comment__":[""],"description":"Returns the static bulk modulus at 300K as calculated with AGL.","title":"AGL static bulk modulus 300K","format":"%s","class":"mechanical","subclass":"","type":"number","units":"GPa","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"agl_bulk_modulus_static_300K=99.6","status":"production","syntax":"$aurl/?agl_bulk_modulus_static_300K"},"agl_debye":{"__comment__":[""],"description":"Returns the Debye temperature as calculated with AGL.","title":"AGL Debye temperature","format":"%s","class":"thermodynamics","subclass":"","type":"number","units":"K","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"agl_debye=620","status":"production","syntax":"$aurl/?agl_debye"},"agl_gruneisen":{"__comment__":[""],"description":"Returns the Gruneisen parameter as calculated with AGL.","title":"AGL Gruneisen parameter","format":"%s","class":"thermodynamics","subclass":"","type":"number","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"agl_gruneisen=2.06","status":"production","syntax":"$aurl/?agl_gruneisen"},"agl_heat_capacity_Cp_300K":{"__comment__":[""],"description":"Returns the heat capacity at constant pressure as calculated with AGL at 300K.","title":"AGL heat capacity Cp","format":"%s","class":"thermodynamics","subclass":"","type":"number","units":"kB/cell","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"agl_heat_capacity_Cp_300K=5.502","status":"production","syntax":"$aurl/?agl_heat_capacity_Cp_300K"},"agl_heat_capacity_Cv_300K":{"__comment__":[""],"description":"Returns the heat capacity at constant volume as calculated with AGL at 300K.","title":"AGL heat capacity Cv","format":"%s","class":"thermodynamics","subclass":"","type":"number","units":"kB/cell","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"agl_heat_capacity_Cv_300K=4.901","status":"production","syntax":"$aurl/?agl_heat_capacity_Cv_300K"},"agl_thermal_conductivity_300K":{"__comment__":[""],"description":"Returns the thermal conductivity as calculated with AGL at 300K.","title":"AGL thermal conductivity","format":"%s","class":"thermodynamics","subclass":"","type":"number","units":"W/m*K","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"agl_thermal_conductivity_300K=24.41","status":"production","syntax":"$aurl/?agl_thermal_conductivity_300K"},"agl_thermal_expansion_300K":{"__comment__":[""],"description":"Returns the thermal expansion as calculated with AGL at 300K.","title":"AGL thermal expansion","format":"%s","class":"thermodynamics","subclass":"","type":"number","units":"1/K","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"agl_thermal_expansion_300K=4.997e-05","status":"production","syntax":"$aurl/?agl_thermal_expansion_300K"},"auid":{"__comment__":[""],"description":"AFLOWLIB Unique Identifier for the entry, AUID, which can be used as a publishable object identifier.","title":"AFLOWLIB Unique Identifier","format":"%s","class":"calculation","subclass":"","type":"string","inclusion":"mandatory","expression":"declarative","example":"auid=aflow:e9c6d914c4b8d9ca","status":"production","syntax":"$aurl/?auid"},"aurl":{"__comment__":[""],"description":"AFLOWLIB Uniform Resource Locator returns the AURL of the entry.","title":"AFLOWLIB Uniform Resource 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decomposition","format":"%s","class":"magnetics","subclass":"","type":"number","units":"&mu;<sub>B</sub>","inclusion":"mandatory","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"spinF=0.410879","status":"production","syntax":"$aurl/?spinF"},"spin_atom":{"__comment__":[""],"description":"For spin polarized calculations, the magnetization per atom.","title":"atomic spin polarization","format":"%s","class":"magnetics","subclass":"","type":"number","units":"&mu;<sub>B</sub>/atom","inclusion":"mandatory","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"spin_atom=2.16419","status":"production","syntax":"$aurl/?spin_atom"},"spin_cell":{"__comment__":[""],"description":"For spin polarized calculations, the total magnetization of the cell.","title":"unit cell spin polarization","format":"%s","class":"magnetics","subclass":"","type":"number","units":"&mu;<sub>B</sub>","inclusion":"mandatory","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"spin_cell=2.16419","status":"production","syntax":"$aurl/?spin_cell"},"sponsor":{"__comment__":[""],"description":"Returns information about funding agencies and other sponsors for the data.","title":"sponsor","format":"%s","class":"calculation","subclass":"provenance","type":"strings","delimiter":",","inclusion":"optional","expression":"declarative","example":"sponsor=DOD_N000141310635,NIST_70NANB12H163","status":"development","syntax":"$aurl/?sponsor"},"stoich":{"__comment__":[""],"description":"Similar to composition, returns a comma delimited stoichiometry description of the structure entry in the calculated cell.","title":"unit cell stoichiometry","format":"%s","class":"chemistry","subclass":"","type":"numbers","delimiter":",","inclusion":"optional","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"stoichiometry=0.5,0.25,0.25","status":"deprecated","syntax":"$aurl/?stoichiometry"},"stoichiometry":{"__comment__":[""],"description":"Similar to composition, returns a comma delimited stoichiometry description of the structure entry in the calculated cell.","title":"unit cell stoichiometry","format":"%s","class":"chemistry","subclass":"","type":"numbers","delimiter":",","inclusion":"mandatory","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"stoichiometry=0.5,0.25,0.25","status":"production","syntax":"$aurl/?stoichiometry"},"stress_tensor":{"__comment__":[""],"description":"Returns the stress tensor of the completed calculation.","title":"Stress Tensor","format":"%s","class":"mechanical","subclass":"","type":"numbers","inclusion":"mandatory","expression":"derivative","example":"stress_tensor=-0.96,-0,-0,-0,-0.96,-0,-0,-0,-0.96","status":"development","syntax":"$aurl/?stress_tensor"},"valence_cell_iupac":{"__comment__":[""],"description":"Returns IUPAC valence, the maximum number of univalent atoms that may combine with the atoms.","title":"unit cell IUPAC valence","format":"%s","class":"chemistry","subclass":"","type":"number","inclusion":"mandatory","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"valence_cell_iupac=22","status":"production","syntax":"$aurl/?valence_cell_iupac"},"valence_cell_std":{"__comment__":[""],"description":"Returns standard valence, the maximum number of univalent atoms that may combine with the atoms.","title":"unit cell standard valence","format":"%s","class":"chemistry","subclass":"","type":"number","inclusion":"mandatory","expression":"derivative","verification":["energy_cutoff","kpoints"],"example":"valence_cell_std=22","status":"production","syntax":"$aurl/?valence_cell_std"},"volume_atom":{"__comment__":[""],"description":"Returns the volume per atom in the unit cell.","title":"atomic volume","format":"%s","class":"crystal","subclass":"real space lattice","type":"number","units":"&Aring;<sup>3</sup>/atom","inclusion":"mandatory","expression":"derivative","verification":["energy_cutoff","forces","kpoints","pressure_residual","stress_tensor"],"example":"volume_atom=100.984","status":"production","syntax":"$aurl/?volume_atom"},"volume_cell":{"__comment__":[""],"description":"Returns the volume of the unit cell.","title":"unit cell volume","format":"%s","class":"crystal","subclass":"real space lattice","type":"number","units":"&Aring;<sup>3</sup>","inclusion":"mandatory","expression":"derivative","verification":["energy_cutoff","forces","kpoints","pressure_residual","stress_tensor"],"example":"volume_cell=100.984","status":"production","syntax":"$aurl/?volume_cell"}}""")


    

In [45]:

    

keys["energy_cutoff"]


    

    
Out[45]:





{u'__comment__': [u''],
 u'class': u'calculation',
 u'delimiter': u',',
 u'description': u'Set of energy cut-offs used during the various steps of the calculations.',
 u'example': u'energy_cutoff=384.1,384.1,384.1',
 u'expression': u'declarative',
 u'format': u'%s',
 u'inclusion': u'optional',
 u'status': u'production',
 u'subclass': u'parameters',
 u'syntax': u'$aurl/?energy_cutoff',
 u'title': u'energy cutoff',
 u'type': u'numbers',
 u'units': u'eV'}

In [46]:

    

from aflow.entries import Entry


    

In [47]:

    

hasattr(Entry, "Egap")


    

    
Out[47]:





True

In [ ]: