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documentation:all_keywords [2015/03/24 15:41]
allison [auid]
documentation:all_keywords [2016/12/06 14:05] (current)
frose [Efermi]
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 +<​refnotes>​
 +note-render ​     : harvard ​
 +note-id-format ​  : none
 +</​refnotes>​
 +
 Citation: A RESTful API for exchanging materials data in the AFLOWLIB.org consortium. Citation: A RESTful API for exchanging materials data in the AFLOWLIB.org consortium.
 //​Computational Materials Science//, Volume **93**, October 2014, Pages 178-192. //​Computational Materials Science//, Volume **93**, October 2014, Pages 178-192.
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   * ''​aflowlib_entries''​   * ''​aflowlib_entries''​
  
-//​Description//:​ For //​projects//​ and //​set-layer//​ entries, ''​aflowlib_entries''​ lists the available sub-entries which are associated with the ''​$aurl''​ of the subdirectories. ​+//​Description//:​ For //​projects//​ and //​set-layer//​ entries ​(see Figure 1 of the REST API paper[(ref:​aflowlib:​aflowAPI)]), ''​aflowlib_entries''​ lists the available sub-entries which are associated with the ''​$aurl''​ of the subdirectories. ​
  
 //Type//: Set of ''​strings''​ separated by ","​ //Type//: Set of ''​strings''​ separated by ","​
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 //Request syntax//: ''​$aurl/?​bader_net_charges''​ //Request syntax//: ''​$aurl/?​bader_net_charges''​
 +
 ==== ael_shear_modulus_vrh ==== ==== ael_shear_modulus_vrh ====
  
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   * ''​Bravais_lattice_orig''​   * ''​Bravais_lattice_orig''​
  
-//​Description//:​ Returns the Bravais lattice of the original unrelaxed structure before the calculation.+//​Description//:​ Returns the Bravais lattice of the original unrelaxed[(ref:​aflowlib:​tables_crystallography_A)] ​structure before the calculation.
  
 //Type//: ''​string''​ //Type//: ''​string''​
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   * ''​Bravais_lattice_relax''​   * ''​Bravais_lattice_relax''​
  
-//​Description//:​ Returns the Bravais lattice of the relaxed structure after the calculation.+//​Description//:​ Returns the Bravais lattice[(ref:​aflowlib:​tables_crystallography_A)] ​of the relaxed structure after the calculation.
  
 //Type//: ''​string''​ //Type//: ''​string''​
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 //Type//: Set of ''​strings''​ separated by ","​ //Type//: Set of ''​strings''​ separated by ","​
  
-//​Example//:​ If the calculations were performed with VASP, the entry could include "​US",​ "​GGA",​ "PAW LDA", "PAW GGA", "PAW PBE" , "​GW",​ "​HSE06"​ (February 2014).+//​Example//:​ If the calculations were performed with VASP[(ref:​aflowlib:​vasp)], the entry could include "​US",​ "​GGA",​ "PAW LDA", "PAW GGA", "PAW PBE" , "​GW",​ "​HSE06"​ (February 2014).
  
 //​Example//:​ ''​dft_type=PAW_PBE,​HSE06''​ //​Example//:​ ''​dft_type=PAW_PBE,​HSE06''​
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 //Request syntax//: ''​$aurl/?​eentropy_atom''​ //Request syntax//: ''​$aurl/?​eentropy_atom''​
  
-==== Efermi ==== 
- 
-  * ''​Efermi''​ 
- 
-//​Description//:​ Fermi energy of the system. 
- 
-//Type//: ''​number''​ 
- 
-//Units//: eV 
- 
-//​Example//:​ ''​Efermi=-4.5''​ 
- 
-//Request syntax//: ''​$aurl/?​Efermi''​ 
  
 ==== Egap ==== ==== Egap ====
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   * ''​entropic_temperature''​   * ''​entropic_temperature''​
  
-//​Description//:​ Returns the entropic temperature as defined in Curtarolo et al. and Hart et al. (see reference at top of page) for the structure. The analysis of+//​Description//:​ Returns the entropic temperature as defined in Curtarolo et al.[(ref:​aflowlib:​nmatHT)] ​and Hart et al.[(ref:​aflowlib:​monsterPGM)for the structure. The analysis of
 formation enthalpy is, by itself, insufficient to compare alloy stability at different concentrations and their formation enthalpy is, by itself, insufficient to compare alloy stability at different concentrations and their
 resilience toward high-temperature disorder. The formation enthalpy represents the ordering-strength of a resilience toward high-temperature disorder. The formation enthalpy represents the ordering-strength of a
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 where the sign is chosen so that a positive temperature is needed for competing against compound stability. where the sign is chosen so that a positive temperature is needed for competing against compound stability.
-This definition assumes an ideal scenario where the entropy is+This definition assumes an ideal scenario[(ref:​aflowlib:​nmatHT)] ​where the entropy is
 <​latex>​$S\left[\left\{{x_i}\right\}\right]=-k_B\sum_i{x_i}\log ({x_i})$</​latex>​. <​latex>​$S\left[\left\{{x_i}\right\}\right]=-k_B\sum_i{x_i}\log ({x_i})$</​latex>​.
 <​latex>​$T_s$</​latex>​ is a concentration-maximized formation enthalpy weighted by the inverse of its entropic contribution. <​latex>​$T_s$</​latex>​ is a concentration-maximized formation enthalpy weighted by the inverse of its entropic contribution.
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   * ''​lattice_system_orig''​   * ''​lattice_system_orig''​
  
-//​Description//:​ Return the lattice system and lattice variation (Brillouin zone) of the original-unrelaxed structure before the calculation. ​+//​Description//:​ Return the lattice system[(ref:​aflowlib:​tables_crystallography_A)][(ref:​aflowlib:​bilbao)] ​and lattice variation (Brillouin zone) of the original-unrelaxed structure before the calculation. See references[(ref:​aflowlib:​aflowBZ)][(ref:​aflowlib:​aflowlibPAPER)] for the lattice variation and Brillouin zones notations.
  
 //Type//: ''​string''​ //Type//: ''​string''​
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   * ''​lattice_variation_orig''​   * ''​lattice_variation_orig''​
  
-//​Description//:​ Return the lattice system and lattice variation (Brillouin zone) of the original-unrelaxed structure before the calculation. ​+//​Description//:​ Return the lattice system[(ref:​aflowlib:​tables_crystallography_A)][(ref:​aflowlib:​bilbao)] ​and lattice variation (Brillouin zone) of the original-unrelaxed structure before the calculation. See references[(ref:​aflowlib:​aflowBZ)][(ref:​aflowlib:​aflowlibPAPER)] for the lattice variation and Brillouin zones notations.
  
 //Type//: ''​string''​ //Type//: ''​string''​
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   * ''​lattice_system_relax''​   * ''​lattice_system_relax''​
  
-//​Description//:​ Return the lattice system and lattice variation (Brillouin zone) of the relaxed structure after the calculation. ​+//​Description//:​ Return the lattice system[(ref:​aflowlib:​tables_crystallography_A)][(ref:​aflowlib:​bilbao)] ​and lattice variation (Brillouin zone) of the relaxed structure after the calculation. See references[(ref:​aflowlib:​aflowBZ)][(ref:​aflowlib:​aflowlibPAPER)] for the lattice variation and Brillouin zones notations.
  
 //Type//: ''​string''​ //Type//: ''​string''​
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   * ''​lattice_variation_relax''​   * ''​lattice_variation_relax''​
  
-//​Description//:​ Return the lattice system and lattice variation (Brillouin zone) of the relaxed structure after the calculation. ​+//​Description//:​ Return the lattice system[(ref:​aflowlib:​tables_crystallography_A)][(ref:​aflowlib:​bilbao)] ​and lattice variation (Brillouin zone) of the relaxed structure after the calculation. See references[(ref:​aflowlib:​aflowBZ)][(ref:​aflowlib:​aflowlibPAPER)] for the lattice variation and Brillouin zones notations.
  
 //Type//: ''​string''​ //Type//: ''​string''​
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   * ''​ldau_TLUJ''​   * ''​ldau_TLUJ''​
  
-//​Description//:​ This vector of numbers contains the parameters of the "​DFT+U"​ calculations,​ based on a corrective functional inspired by the Hubbard model. There are four fields (''​T'';​{''​L''​};​{''​U''​};​{''​J''​}),​ separated by ";"​. The first field indicates the type (''​T''​) of the DFT+U corrections:​ type=1, the rotationally invariant version introduced by Liechtenstein et al.; type=2, the simplified rotationally invariant version introduced by Dudarev et al. The second field indicates the l-quantum number ({L}, one number for each species separated by ","​) for which the on-site interaction is added (-1=neglected,​ 0=<​latex>​$s$</​latex>,​ 1=<​latex>​$p$</​latex>,​ 2=<​latex>​$d$</​latex>,​ 3=<​latex>​$f$</​latex>​). The third field lists the effective on-site Coulomb interaction parameters ({U}, one number for each species separated by ","​). The fourth field species the effective on-site exchange interaction parameters ({J}, one number for each species separated by ","​). Although more compact, the convention is similar to the VASP notation.+//​Description//:​ This vector of numbers contains the parameters of the "​DFT+U"​ calculations,​ based on a corrective functional inspired by the Hubbard model[(ref:​aflowlib:​LDAU)][(ref:​aflowlib:​reviewLDAU)]. See references for the standard values in the AFLOWLIB.org library[(ref:​aflowlib:​aflowSCINT)][(ref:​aflowlib:​aflowTHERMO)]. There are four fields (''​T'';​{''​L''​};​{''​U''​};​{''​J''​}),​ separated by ";"​. The first field indicates the type (''​T''​) of the DFT+U corrections:​ type=1, the rotationally invariant version introduced by Liechtenstein et al.[(ref:​aflowlib:​LDAU1)]; type=2, the simplified rotationally invariant version introduced by Dudarev et al.[(ref:​aflowlib:​LDAU2)]. The second field indicates the l-quantum number ({L}, one number for each species separated by ","​) for which the on-site interaction is added (-1=neglected,​ 0=<​latex>​$s$</​latex>,​ 1=<​latex>​$p$</​latex>,​ 2=<​latex>​$d$</​latex>,​ 3=<​latex>​$f$</​latex>​). The third field lists the effective on-site Coulomb interaction parameters ({U}, one number for each species separated by ","​). The fourth field species the effective on-site exchange interaction parameters ({J}, one number for each species separated by ","​). Although more compact, the convention is similar to the VASP notation[(ref:​aflowlib:​vasp)].
  
  
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   * ''​Pearson_symbol_orig''​   * ''​Pearson_symbol_orig''​
  
-//​Description//:​ Returns the Pearson symbol of the original-unrelaxed structure before the calculation.+//​Description//:​ Returns the Pearson symbol[(ref:​aflowlib:​aflowBZ)][(ref:​aflowlib:​Villars91)] ​of the original-unrelaxed structure before the calculation.
  
 //Type//: ''​string''​ //Type//: ''​string''​
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   * ''​Pearson_symbol_relax''​   * ''​Pearson_symbol_relax''​
  
-//​Description//:​ Returns the Pearson symbol of the relaxed structure after the calculation.+//​Description//:​ Returns the Pearson symbol[(ref:​aflowlib:​aflowBZ)][(ref:​aflowlib:​Villars91)] ​of the relaxed structure after the calculation.
  
 //Type//: ''​string''​ //Type//: ''​string''​
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 //Type//: Triplets (''​number,​number,​number''​) separated by ";"​ for each atom in the unit cell //Type//: Triplets (''​number,​number,​number''​) separated by ";"​ for each atom in the unit cell
 +
 +//Units//: Natural units of the ''​code'',​ e.g., in Cartesian coordinates (Ä) if the calculations were performed with {\small VASP}[(ref:​aflowlib:​vasp)].
  
 //​Example//:​ ''​positions_cartesian=0,​0,​0;​18.18438,​0,​2.85027;​...''​ //​Example//:​ ''​positions_cartesian=0,​0,​0;​18.18438,​0,​2.85027;​...''​
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 //​Description//:​ Returns the AFLOW unrelaxed prototype which was used for the calculation. The list can be //​Description//:​ Returns the AFLOW unrelaxed prototype which was used for the calculation. The list can be
 accessed with the command ''​\aflow <​nowiki>​--</​nowiki>​protos''​ or by consulting the online links. The options are illustrated in accessed with the command ''​\aflow <​nowiki>​--</​nowiki>​protos''​ or by consulting the online links. The options are illustrated in
-the AFLOW manual. Note that during the calculation,​ unstable structures can deform and lead to different+the AFLOW manual[(ref:​aflowlib:​aflowPAPER)]. Note that during the calculation,​ unstable structures can deform and lead to different
 relaxed configurations. It is thus imperative for the user to make an elaborate analysis of the final structure relaxed configurations. It is thus imperative for the user to make an elaborate analysis of the final structure
 to pinpoint the right prototype to report. Differences in Bravais lattices, Pearson symbol, space groups, for to pinpoint the right prototype to report. Differences in Bravais lattices, Pearson symbol, space groups, for
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   * ''​scintillation_attenuation_length''​   * ''​scintillation_attenuation_length''​
  
-//​Description//:​ Returns the scintillation attenuation length of the compound in cm.+//​Description//:​ Returns the scintillation attenuation length of the compound in cm[(ref:​aflowlib:​aflowSCINT)][(ref:​aflowlib:​curtarolo_art46)].
  
 //Type//: ''​real number''​ //Type//: ''​real number''​
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 //Request syntax//: ''​$aurl/?​scintillation_attenuation_length''​ //Request syntax//: ''​$aurl/?​scintillation_attenuation_length''​
  
-==== sg (sg2) ==== +==== sg ==== 
 +==== sg2 ====
   * ''​sg (sg2)''​   * ''​sg (sg2)''​
  
-//​Description//:​ Evolution of the space group of the compound. The first, second and third string represent+//​Description//:​ Evolution of the space group of the compound[(ref:​aflowlib:​tables_crystallography_A)][(ref:​aflowlib:​bilbao)]. The first, second and third string represent
 space group name/number before the first, after the first, and after the last relaxation of the calculation. space group name/number before the first, after the first, and after the last relaxation of the calculation.
  
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   * ''​spacegroup_orig''​   * ''​spacegroup_orig''​
  
-//​Description//:​ Returns the spacegroup number of the original-unrelaxed structure before the+//​Description//:​ Returns the spacegroup number[(ref:​aflowlib:​tables_crystallography_A)] ​of the original-unrelaxed structure before the
 calculation. calculation.
  
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   * ''​spacegroup_relax''​   * ''​spacegroup_relax''​
  
-//​Description//:​ Returns the spacegroup number of the relaxed structure after the+//​Description//:​ Returns the spacegroup number[(ref:​aflowlib:​tables_crystallography_A)] ​of the relaxed structure after the
 calculation. calculation.
  
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   * ''​valence_cell_std''​   * ''​valence_cell_std''​
  
-//​Description//:​ Returns standard valence.+//​Description//:​ Returns standard valence[(ref:​aflowlib:​iupac_gold)]
  
 //Type//: ''​number''​ //Type//: ''​number''​
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 //​Description//:​ Returns IUPAC valence, the maximum number of univalent atoms that may //​Description//:​ Returns IUPAC valence, the maximum number of univalent atoms that may
-combine with the atoms.+combine with the atoms[(ref:​aflowlib:​iupac_gold)]
  
 //Type//: ''​number''​ //Type//: ''​number''​
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 //Request syntax//: ''​$aurl/?​volume_atom''​ //Request syntax//: ''​$aurl/?​volume_atom''​
 +
 +
 +
documentation/all_keywords.1427226067.txt.gz · Last modified: 2015/03/24 15:41 by allison