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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'' | ||
+ | |||
+ | |||
+ |