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54,56,59,60,61,64,66,67,69,70,71,72,73,74,79,80,82,83,84,86,87,88,89,90,92,93,94,96,97,98,99,100,102,106,107,108,109,110,111,112,128,129,132,135,136,137,138,140,141,142,143,144,145,146,148,149,150,151,153,154,156,157,158,159,160,161,162,166,167,168,169,172,173,176,177,178,179,180,182,184,185,190,191,192,193,194,196,197,198,199,200,201,202,203,205,207,210,211,213,214,215,219,221,224,228,229,230,231,233,234,235,236,241,242,244,245,247,253,254,255,256,260,262,263,265,266],Their:[79,135],Then:[1,3,77,234,260],There:[0,1,2,4,70,94,97,111,138,145,146,153,157,201,228,242,268],These:[2,4,25,29,54,56,61,70,83,99,167,169,185,194,201,214,215,267,268],USE:[2,4,245],Use:[0,1,50,51,52,53,56,61,70,74,99,102,136,139,141,143,145,146,157,161,163,167,169,172,173,178,184,213,215,242,244,245,256,265],Used:[53,59,83,97,128,148,154,157,176,192,194,214,238,245,265],Useful:[0,2,4,42,53,86,90,97,100,129,136,143,145,146,149,157,159,169,172,178,190,197,205,213,214,219,234,245,265],Uses:[11,43,60,74,97,99,112,172,173,184,205,213,214,215,234,242,254],Using:[72,145,150,161,167,169],WILL:146,WITH:[2,4,146,153,228,245],Will:[0,61,70,76,78,146,190,201,242,245,259],With:[0,1,2,3,4,74,185,234,248],XAS:[0,102,263],XES:192,__call__:72,__class__:268,__eq__:260,__future__:1,__getattr__:176,__getitem__:136,__hash__:0,__init__:[11,56,57,58,69,81,84,85,144,145,146,147,166,207,211,215],__main__:0,__module__:268,__name__:[0,268],__new__:[56,57,58,81,84,85,147,149],__rmul__:0,__slots__:258,__str__:[190,194,207,213],_additional_condit:24,_angle_cutoff:24,_bp:214,_calculate_possible_shift:146,_cgraph:0,_continuous_symmetry_measure_cutoff:24,_defect_sit:3,_del:192,_distance_cutoff:24,_ds1_:176,_ev:214,_extrema_df:48,_get_nn_shell_info:74,_io:[174,178],_map:83,_materialsproject:[169,256],_matrix:61,_parse_bool:213,_parse_float:213,_parse_int:213,_parse_list:213,_parse_str:213,_path:173,_pickl:258,_proj_height:146,_set:215,_site:145,_sp:94,_threshold:94,a1604:56,a1826:56,a1fdb1089d0727f415416ec8082246ba:215,a1fit:180,a2b2:0,a2c9485ea86b2a7cf175077e6e5c7b3:215,a32:69,a35:74,a38:69,a395eb3aaf2fcab12fac3030a1146f61:215,a40:69,a45:69,a604ea3c6a9cc23c739b762f625cf449:215,a67:215,a6fd9a46aec185f4ad2acd0cbe4ae2fa:215,a74:215,a9182d436a13194b744640ac940ab9b0:215,a_1:[138,145,214],a_1a:214,a_1c:214,a_1p:214,a_2:[138,145],a_3:[138,145],a_i:52,a_pw:214,a_tot:214,a_vib:87,a_xb_1:14,a_xi:254,a_xx:254,a_xz:254,a_yi:254,a_yz:254,a_zz:254,aa_i:34,ab_shift:[69,72,242],abandon:0,abbrevi:[76,229],abc3:136,abc:[2,4,50,57,60,106,136,138,143,145,147,149,159,163,172,174,176,178,190,230,231,236,244,245,260],abcd:34,abcdefghijklmnopqrstuvwxyz0123456789:248,abcissa:194,abi:176,abi_arg:176,abi_kwarg:176,abi_object:176,abiinspect:[6,7,170,171],abil:[0,47],abinit:[0,2,4,6,7,138,150,169,170,230],abinit_input:176,abinithead:177,abinitinput:176,abinitio:0,abinitixc_to_libxc:150,abinittim:174,abinittimerpars:174,abinittimerparsererror:174,abinittimersect:174,abiobject:[6,7,170,171],abipi:[176,230],abitim:[6,7,170,171],abivar:[138,145,173,176],abl:[3,47,64,69,79,142,172,242],abo3:[83,268],abo:174,aborpt:191,about:[0,1,19,27,29,34,40,69,72,74,88,97,129,141,145,146,150,153,154,158,201,214,218,256],abov:[1,2,3,4,13,15,19,24,56,67,72,73,78,83,86,87,146,173,215,245,267,268],abs:[64,86,136,158,214,249,254],abs_cap:254,abs_tol:158,abscissa:194,absenc:185,absent:56,absent_sym:56,absolut:[1,2,4,29,30,34,42,50,51,52,76,83,106,136,141,146,147,149,158,178,191,214,215,234,235,249,254],absorb:[146,169,190,191,192,242],absorbing_atom:[190,191,192],absorbing_el:[102,169],absorpt:[0,101,102,146,169,191,192,214,263],abstractchemenvalgorithm:25,abstractchemenverror:33,abstractchemenvstrategi:24,abstractcompar:90,abstractdiffractionpatterncalcul:[50,51,52],abstractdron:[111,112],abstractelectrod:[106,107,108,109],abstractenvironmentnod:21,abstractfeffinputset:192,abstractgeometri:27,abstractinput:176,abstractmolatommapp:79,abstractratiofunct:36,abstractstructurefilt:[9,10],abstracttransform:[242,243,244,245,246],abstractvoltagepair:[106,107,108],abund:24,ac_:3,acc_err:154,acc_factor:[59,61],acc_thr:154,acceler:[266,267],accept:[1,11,138,157,158,173,176,177,178,196,209,214,231,242,244,245,249,255],acceptor:43,access:[0,29,32,74,129,166,169,178,184,201,202,205,210,213,214,245,253],accommod:105,accomod:146,accord:[13,25,54,56,57,58,72,74,81,83,84,85,86,97,102,135,142,145,147,153,154,174,176,177,178,196,199,203,214,228,234,254],accordingli:[53,80,130,146],account:[0,1,25,42,47,48,52,74,76,97,138,140,145,146,153,154,214,228,234,249,250],accur:[0,69,70,76,154,169,214,215,242,244],accuraci:[0,61,154,176,178,215,219,244,245],acel:[138,173],acet:67,achiev:[147,154,245],acid:166,acknowledg:[2,4,80,214,266],aconvasp:[3,127],aconvasp_cal:[3,6,7,126],aconvasperror:127,acoust:[85,228],across:[64,74,83,106,107,108,136,192,215],acs:[27,47,76,86,167],act:[89,141],acta:[25,69,74,138],actanid:[136,142],actinoid:[136,142],action:[0,2,4],activ:[2,3,4,78,100,105,157,255],actual:[0,9,47,48,61,64,66,69,70,72,74,83,105,114,138,142,143,145,146,148,162,167,190,193,205,213,214,234,244,245,246,260,268],actual_kpoint:214,actual_kpoints_weight:214,adam:138,adap:43,adapt:[1,3,43,60,76,97,202,230,255],adaptor:[0,130,181,182,184,268],add:[0,1,3,10,11,13,16,22,25,27,29,34,50,56,57,60,61,66,69,70,72,78,83,97,109,121,129,136,144,145,146,148,156,159,163,169,172,174,176,180,184,203,207,209,213,215,219,230,231,242,244,255,258,263,265,268],add_abiobject:176,add_adsorb:13,add_adsorbate_atom:146,add_bond:[22,265],add_charges_from_oxi_state_guess:136,add_cohp:159,add_cohp_dict:159,add_config_var:121,add_coord_geom:29,add_dens:158,add_do:[159,231],add_dos_dict:[159,231],add_edg:[70,265],add_electrod:109,add_eq:56,add_fac:265,add_fig_kwarg:[159,255],add_gg_gap:175,add_hydrogen:184,add_label_cycl:172,add_lin:265,add_m_list:61,add_neighbors_set:29,add_opposit:25,add_opt:180,add_oxidation_st:61,add_oxidation_state_by_el:145,add_oxidation_state_by_guess:145,add_oxidation_state_by_sit:145,add_oxidation_state_by_site_fract:16,add_partial_spher:265,add_pick:265,add_picker_fix:265,add_polyhedron:265,add_sit:[22,265],add_site_properti:145,add_sourc:29,add_spectra:263,add_spectrum:263,add_spin_by_el:145,add_spin_by_sit:145,add_strategy_visualization_to_subplot:24,add_subkei:180,add_tag:11,add_text:265,add_triangl:265,addadsorbatetransform:242,added:[0,2,3,4,10,22,29,42,46,48,53,57,67,70,95,99,106,136,146,159,169,176,184,196,203,209,215,231,242,244,259,264,268],added_kpoint:215,addgrid:215,adding:[13,67,145,146,176,194,209,215,242,268],addit:[0,2,3,4,10,11,24,25,27,29,30,35,42,48,60,66,69,70,72,82,88,96,99,131,136,137,141,144,145,146,149,162,169,177,185,194,196,202,203,211,215,219,228,242,256,259,267],addition:[15,215],additional_argu:[2,4],additional_condit:[24,27,29,30,32],additional_info:[24,25],additionalcondit:[24,29,30,35],additionalconditionint:24,addnew_from:176,addon:97,address:[0,169,215,266],address_basis_fil:215,addsitepropertytransform:244,adengz:[0,267],adf:[0,6,7,170],adf_run:180,adfinput:180,adfinputerror:180,adfkei:180,adfoutput:180,adfoutputerror:180,adftask:180,adjac:[54,64,106,107,108],adjacent_onli:[107,108],adjust:[64,72,74,97,154,161,169,192,199,214],adn:3,adopt:[1,2,4,214],adour:267,adozi:267,ads_coord:13,ads_entries_dict:97,ads_entry1:97,ads_entry2:97,adsorb:[13,97,146,242],adsorb_both_surfac:13,adsorbatesitefind:[0,13,242],adsorpt:[0,6,7,12,97,146],adsorption_sit:13,adsorptionsitefind:242,adv:215,advanc:[2,3,4,129,157,161,169,242,266,267,268],advanced_transform:[3,6,7,241],advantag:[0,2,4],advis:[43,242],aea79f322180fa6f0bfa74cb2a156dcf:215,aecar0:[128,129],aecar2:[128,129],aeccar0:[128,129],aeccar2:[128,129],aeccar:[128,129],affect:[0,145],affin:[141,145],affine_matrix:141,affine_transform:141,affine_transformation_matrix:141,afloat:259,aflow:[0,14,111],aflow_prototyp:[6,7,12],aflowlib:127,aflowprototypematch:14,afm:[76,77,173,176],afm_:77,afm_struct:77,afresh:74,after:[2,3,4,10,15,27,42,47,48,53,59,61,69,70,72,76,90,94,141,142,146,154,159,169,185,194,214,242,253],afterward:3,ag_sv_gw:215,again:[3,161,169,256],against:[0,43,53,97,135,161,169,213],agent:[0,169],aggreg:48,agka1:52,agka2:52,agka:52,agkb1:52,agr:100,agte3:86,aid:[1,260],aiida:[0,6,7,170],aiidastructureadaptor:181,aim:[66,78,184,242],aimd:53,ajjackson:[0,267],aka:[66,138],al2o3:169,al3:242,al3sc:45,al_gw:215,al_structur:173,alan:[0,266],alat:200,albalu:[0,267],alchemi:[0,6,7,244,245,246,260],alex:[0,267],alexand:253,algebra:47,algo:[0,27,29,61,70,95,138,173,184,215,244,245],algo_:[244,245],algo_best_first:[61,244,245],algo_complet:[61,244,245],algo_enumer:[244,245],algo_fast:[61,244,245],algo_time_limit:61,algorith:173,algorithm:[0,1,9,13,16,19,25,27,29,46,47,48,51,52,54,56,64,67,69,70,72,74,77,82,83,89,90,93,94,105,128,130,138,145,146,158,173,176,184,202,213,214,215,221,224,234,242,244,245,249,266],algorithm_typ:25,alia:[70,74,76,81,149,172,174,176,177,213,231],alias:[0,2,4,150],align:[13,27,34,43,72,81,138,159,190,213,219,259],align_x:72,aligned_lattic:138,aligned_matrix:138,alio_tol:242,alireza:0,alkali:[136,142,215],alkalin:[136,142,178],all:[0,1,2,3,4,9,10,11,13,15,16,24,25,27,29,30,34,35,38,42,43,44,47,48,50,51,52,53,54,56,60,61,64,66,67,69,70,72,73,74,76,79,82,83,86,88,90,94,95,96,97,99,100,102,104,105,106,107,108,109,111,120,121,129,130,135,136,138,142,143,144,145,146,147,148,149,153,154,156,157,158,159,160,161,162,163,164,166,168,169,172,173,174,176,177,178,180,184,185,192,193,194,196,197,199,201,202,203,205,207,209,210,213,214,215,218,225,228,229,230,231,234,239,240,242,244,245,248,249,250,253,256,260,263,265,268],all_combin:69,all_combinations_for_el:178,all_comp:88,all_coord:[48,138,225],all_csm:27,all_dist:249,all_docs_with_tag:172,all_energi:214,all_entri:[83,86,88],all_entries_hulldata:83,all_famili:139,all_fil:178,all_geometri:25,all_geometries_latex:25,all_geometries_latex_imag:25,all_in_polar:64,all_input:[192,215],all_kind:139,all_molecul:218,all_nbs_sit:29,all_nbs_sites_indic:29,all_options_dict:24,all_oxi_st:136,all_simple_path:19,all_slab_entri:97,all_stable_entri:47,all_structur:245,all_unstable_entri:47,all_weight:70,all_yaml_doc:172,allcoordinationgeometri:25,allen:100,allnc:178,allocations_kei:211,alloi:[130,242],allow:[0,1,2,3,4,10,11,13,24,25,29,30,37,42,45,51,52,56,64,69,72,74,79,82,83,86,88,90,96,99,105,106,107,108,135,136,143,145,146,148,149,154,156,161,163,168,169,172,194,196,201,202,212,213,214,215,242,244,245,246,249,250,254,266,268],allow_additional_charge_separ:15,allow_multi:178,allow_neg:[83,136],allow_patholog:74,allow_revers:70,allow_subset:90,allow_unst:107,allowed_doping_speci:242,allowed_funct:36,allowed_hints_typ:25,allowed_valu:24,allpaw:178,allr:74,almost:[0,136,214,260,268],almost_equ:136,alogirthm:1,along:[0,13,48,54,64,65,69,72,73,82,83,89,97,99,106,108,127,138,146,147,153,154,157,159,173,176,203,205,211,213,214,215,228,231,235,242,265],along_c:97,alpha:[13,24,36,38,69,93,94,97,100,138,145,146,159,185,193,194,214,235,242,245,268],alphabet:[70,83,136,190,213],alphabetical_formula:[136,137],alreadi:[1,2,3,4,10,11,22,25,27,29,34,44,48,54,61,83,88,94,97,106,133,136,146,149,176,234,242,268],also:[0,1,2,3,4,11,15,25,34,42,43,44,57,66,69,70,74,82,83,85,87,89,90,100,107,108,111,112,129,131,136,138,143,145,146,147,149,154,156,157,158,161,169,174,176,185,190,196,201,210,213,214,215,219,229,242,244,245,249,267,268],alt:70,alter:[10,11,70,196,215],alter_edg:70,altern:[0,3,10,11,25,61,66,82,142,146,156,159,174,176,202,219,231,242,263],alternate_direct:202,alternative_nam:25,although:[82,172],alwai:[1,2,4,34,48,70,78,86,89,90,97,106,142,145,146,154,157,161,169,196,202,213,214,248,268],am05:[150,213],ambigu:[136,210,213],amend:70,american:166,among:[15,54,179],amongst:24,amorph:[89,215],amount:[40,44,57,83,88,89,90,105,107,108,136,137,145,153,160,162,214,257,259,268],amount_tol:83,amount_toler:136,amplitud:145,amt:[57,88,90,136,160,162,164],amu:[142,149],an_dw:154,an_up:154,anaconda:3,analogu:0,analy:174,analys:[0,2,3,4,12,16,44,48,49,53,68,74,89,152,160,162,169,268],analysi:[0,2,3,4,5,6,7,9,105,107,108,110,119,120,128,129,135,138,145,146,148,154,162,163,164,169,172,180,202,213,214,215,219,227,239,242],analyt:[154,180,228],analyticalfreq:180,analyz:[0,2,4,6,7,9,12,16,27,48,53,54,55,63,64,69,73,74,75,83,89,96,97,103,104,120,125,129,138,146,147,154,159,172,174,178,219,233,235,240],analyze_localenv:125,analyze_structur:[89,125],analyze_symmetri:[48,125],analyzer1:97,analyzer2:97,analyzer_for_second_spin:154,anaylz:0,anchor:145,andr:27,andrew:214,andriu:[0,267],andriuc:267,ang:[24,60,64,69,72,87,97,142,145,146,149],ang_to_bohr:149,angdeg:[173,176],angfactor:[29,30],anginvdist:24,anginvndist:24,angl:[2,4,14,24,25,27,29,30,34,50,59,69,74,79,89,90,96,138,141,145,163,169,190,192,196,217,234,235,242,245,249,260,265,268],angle11:69,angle12:69,angle21:69,angle22:69,angle_bound:24,angle_cutoff:[24,32],angle_funct:24,angle_in_radian:[141,245],angle_norm:74,angle_plateau:29,angle_str:185,angle_sum:24,angle_sumn:24,angle_tol:[90,163],angle_toler:[0,27,59,69,76,79,145,176,188,234,235,245],angle_weight:24,angleangl:196,anglecutofffloat:24,anglenbsetweight:24,angleplateaunbsetweight:24,angleplateauweight:24,angleweight:24,angn:24,angninvdist:24,angninvndist:24,angstrom:[2,4,9,13,16,43,44,48,51,52,54,64,69,72,74,77,81,89,97,129,131,132,135,138,145,146,154,156,163,180,184,190,192,202,211,213,219,234,242,245,268],angular:[74,142,178,213],anh:0,anharmon:[0,87,202],anharmonic_contribut:87,anhhv:267,ani:[0,1,2,3,4,9,10,11,13,19,22,25,27,42,47,48,53,54,59,64,66,67,69,70,72,74,76,82,83,89,90,94,97,98,100,129,136,138,142,144,145,146,148,149,153,156,157,161,162,167,169,172,179,184,192,198,202,205,210,213,214,215,236,242,244,245,246,249,258,265,266,268],animated_movie_opt:265,anion:[24,27,29,34,35,48,89,131,142,161,215],anion_atom:29,anion_atom_list:29,anion_core_chrg:131,anion_list:29,anion_shell_chrg:131,anion_shell_flg:131,anioncorrect:161,anisotrop:48,anisotropi:[56,100],anjli:267,annot:[0,50,70,74,78,83,97,255],annotate_monolay:97,annotate_peak:50,anod:83,anonsvn:[3,219],anonym:[70,90,136,137,145],anonymized_formula:[0,136,137],anoth:[2,4,21,22,29,30,34,70,76,88,90,96,102,106,125,138,145,148,149,159,196,214,231,234,241,244,245],another_structur:268,answer:[2,4,95,105],anti:173,antibond:156,anticlockwis:[25,34,265],anticlockwise_sort:34,anticlockwise_sort_indic:34,antiferromagnet:[76,242],antiferromagnetic_by_motif:76,antisit:[45,46],antisite_def:45,anubhav:[0,2,4,46,48,136,267],anumit:85,anymor:214,anyon:[2,4],anyth:[54,83,97,142,145,146,215],anywai:82,anywher:[29,82],ao_k:194,aos:140,aos_as_list:140,aoterodelaroza:[3,129],apart:[64,69,72,95,145,146,265],api:[0,7,9,10,74,111,136,139,167,169,248,266],api_kei:169,apl:266,app:[0,2,4,6,7,161,268],appear:[29,70,185,214],append:[10,11,94,137,145,176,268],append_filt:10,append_transform:[10,11],append_transformed_structur:11,appl:[25,166],appli:[9,10,11,16,20,24,29,43,44,48,52,53,56,57,69,74,76,82,83,86,89,90,96,112,138,141,142,143,144,145,146,147,153,154,157,158,161,162,166,167,169,173,176,185,194,196,213,215,229,241,242,243,24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231,entry1:[83,108,163],entry2:[83,108,163],entry3:163,entry4:163,entry5:163,entry_dict_from_list:97,entry_id:[42,86,97,162],entry_list:86,entry_tool:[0,6,7,160],entryset:[0,163],enum34:0,enum_possible_plane_cub:69,enum_precision_paramet:[130,242],enum_sigma_cub:69,enum_sigma_hex:69,enum_sigma_ort:69,enum_sigma_rho:69,enum_sigma_tet:69,enumer:[0,3,13,59,76,77,97,130,139,173,242,245,254],enumerate_defectsit:48,enumeratestructuretransform:[0,3,242,244],enumerror:130,enumlib:[0,130,242,244],enumlib_cal:[0,3,6,7,126,242],enumlibadaptor:[0,130,242],env:[0,19,125],env_graph:19,enviorn:140,environ:[0,2,4,19,20,21,22,24,25,27,29,70,74,78,142,169,182,219],environment:[0,3,53],environment_nod:[7,12,17,18],environment_subgraph:22,environmentnod:21,environments_data:19,environments_identifi:29,environments_symbol:22,eos:[6,7,12,87],eos_fit:60,eos_nam:60,eosbas:60,eoserror:60,eph:0,epitaxi:72,epjconf:141,eps:[50,60,109,159,172,174,211,230,231,263],epsdegen:129,epsilon:[48,211,221,224,234],epsilon_:173,epsilon_infin:230,epsilon_ion:214,epsilon_stat:214,epsilon_static_wolf:214,eq_set:234,eq_strain:56,eq_stress:56,eqival:69,eqqon:1,equal:[0,21,25,30,34,42,74,77,79,86,90,96,97,136,138,141,142,145,146,147,148,149,153,154,156,158,163,176,180,201,214,229,234,249,254,260],equat:[43,47,56,60,77,87,97,173],equatori:74,equidist:245,equil_timestep:133,equilibr:[47,133],equilibria:86,equilibrium:[56,83,97,158],equival:[13,16,25,29,42,46,52,56,57,64,69,76,79,85,87,88,90,126,129,138,145,146,147,150,153,156,157,161,162,163,169,176,182,185,196,210,228,234,240,242,245],equivalent_indic:25,equivalent_posit:240,equivalent_sit:29,equivalent_site_index_and_transform:24,equivalentsitesearcherror:33,er3:215,er_3:215,er_bp:214,er_bp_tot:214,er_ev:214,er_ev_tot:214,eras:265,erase_info:265,erase_warn:265,eric:267,ernzerhof:150,err:213,err_fil:213,err_msg:260,error:[0,1,2,3,4,33,34,53,56,60,69,83,84,106,127,130,131,136,146,147,149,154,158,159,166,169,172,174,176,177,180,185,194,202,205,207,211,213,214,219,242,245,248,254,255],error_def:194,ertl:67,erturn:178,escap:185,esp:[0,16,43,53,202,205,214,245],esp_task:202,especi:[0,3,48,53,70,154,205,214,268],espottesmith:[0,2,4,5],espresso:211,essenti:[0,11,13,42,66,83,86,106,107,136,138,143,144,145,149,158,172,176,196,202,213,214,218,234,268],establish:[2,4,261],ester:0,estim:[16,27,40,53,56,71,74,76,77,78,89,133,215,244],estimate_band_connect:228,estimate_exchang:77,eta:[59,61,154,214],eta_from_seebeck:154,etc:[0,1,2,3,4,42,47,53,56,67,69,70,74,76,77,79,83,90,105,106,113,128,141,142,143,144,145,147,148,149,157,158,163,165,168,169,190,191,192,201,204,205,213,214,215,229,233,234,242,255,260,268],ethyl:67,etot:172,etsf:177,etsf_read:177,eu2:[0,215],eu3:[0,215],eu_2:215,euler:57,ev_to_k:48,ev_to_kj_per_mol:73,eval:[2,4,214],evalu:[36,44,45,48,56,61,74,86,87,180,201,202,214],evaluate_wavefunc:214,evan:[133,267],even:[0,3,54,65,82,90,106,112,136,145,169,173,213,214,236,244,245,249,268],event:[2,4,255,256,265],eventu:[15,146],everi:[2,4,10,47,53,89,129,138,154,197,201,214],everyon:267,everyth:[1,153,268],everything_equ:21,evolut:[83,172],ewald:[0,1,6,7,12,43,48,59,242,244,245,268],ewaldelectrostaticmodel:59,ewaldminim:61,ewaldpap:61,ewaldsum:59,ewaldsumm:[0,59,61],ex_mat:77,ex_param:[77,133],exact:[9,79,80,90,145,146,163,213,215,236],exactdens:180,exactli:[0,69,90,146,154,173,213,245],exaf:[102,144,190,191,192],exampl:[0,1,3,9,10,11,16,19,25,27,37,40,42,47,53,54,61,64,70,74,79,83,88,89,90,92,97,98,99,105,106,107,108,111,114,135,136,138,141,142,144,145,146,149,150,154,158,159,161,162,163,165,169,173,174,176,178,192,194,197,202,205,209,210,212,213,214,215,217,234,238,242,244,245,249,255,256,262,263,265],exc_dft_opt:193,exc_typ:173,exce:[90,242],excel:[0,128,130,176,234,266],except:[0,1,33,37,48,57,60,70,74,82,83,88,90,94,127,130,131,136,141,142,145,149,154,158,161,169,172,174,176,180,185,190,202,205,210,213,214,215,234,248],exception:94,exception_on_bad_xml:214,excess:43,exchamiltonian:173,exchang:[0,70,76,77,133,139,150,173,180,192,202],exchange_const:70,excit:[6,7,12,170,191,193,194,202],excitationspectrum:[62,202],excitinginput:188,exclud:[9,27,43,48,83,85,145,146,161,176,178,199,215,265],exclude_dir:178,exclude_self:145,excluded_atom:27,excluded_bonding_el:265,exclus:150,exe:3,execut:[3,9,123,128,129,130,131,133,166,200,214,253,260],exelf:192,exercis:214,exhf:214,exist:[0,2,3,4,9,25,27,29,43,44,47,48,53,56,60,70,76,80,82,83,86,90,94,135,145,146,156,157,159,178,180,192,197,200,213,248,255,268],existing_structur:9,exit:[82,214],exp:[48,52,53,56,169,203,214],exp_cos_aa:74,exp_entri:[6,7,160],expand:[0,1,3,69,175,242],expand_tim:[69,242],expans:[56,142,147],expect:[1,3,9,34,45,53,69,74,78,99,131,142,149,157,158,215,234,235,242],expected_charg:15,expens:[0,61,214,245],expentri:[164,169],experi:[3,197],experiment:[16,27,74,83,98,159,164,169,229,242,245],exphp:[0,267],explain:[0,154,159,161],explan:[0,69,136,159,161,169,268],explicit:[24,25,27,172,173,184,213,214],explicit_indic:27,explicit_optimized_permut:25,expl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,ga_d_gw:215,gaff:184,gale:131,gamma:[43,48,87,97,138,153,168,173,176,185,201,213,214,215,228,230,268],gamma_automat:213,gamma_cent:173,gamma_dict:97,gamma_onli:[173,214],gammacent:176,ganos:[0,267],gap:[0,43,47,74,153,154,158,159,169,214,215],gap_dist:168,gas:[73,86,98,142,161,191],gascorrect:161,gass:0,gather:149,gau:268,gaultoi:71,gaunip:194,gauss:173,gaussian:[0,2,4,6,7,16,48,74,82,111,117,144,145,158,159,170,173,180,193,202,229,231,268],gaussian_analyz:[6,7,113],gaussian_smear:82,gaussianinput:[0,194,202,268],gaussianio:111,gaussianoutput:[0,111,194],gaussiansmearingwidth:201,gaussiantocomputedentrydron:111,gaussiantoentrydron:111,gave:214,gb_from_paramet:69,gb_plane:[69,169],gbgener:0,gbs:69,gcc:[2,3,4],gcheon:[54,267],gcut:48,gd3:215,gd_3:215,ge_d:215,ge_d_gw:215,gen3d:184,gen3d_conform:184,gen:194,gen_basi:194,gen_potcar:123,gen_scfman:0,gen_sl_transform_matrici:96,gener:[0,1,2,3,4,6,7,10,11,12,13,29,41,42,43,45,48,53,54,56,57,66,69,70,72,73,74,76,77,82,83,85,86,88,90,92,96,97,98,99,100,106,107,108,111,114,115,116,123,129,130,131,136,137,138,139,141,142,143,145,146,147,150,153,154,157,158,159,161,163,164,169,173,175,176,180,184,185,190,192,193,196,198,199,200,201,202,203,204,205,210,213,214,215,228,230,231,234,236,242,243,244,245,246,248,249,254,255,259,263,265,266,268],generate_adsorption_structur:13,generate_all_slab:146,generate_defect_structur:42,generate_displac:203,generate_entry_label:86,generate_full_symmop:234,generate_interfac:72,generate_potcar:[123,215],generate_pseudo:56,generate_r_and_g_vec:48,generate_reciprocal_vectors_squar:48,generate_sl_transformation_set:96,generate_substitution_structur:13,generate_surface_vector:96,genfmt:190,genom:[2,4,7,266],genrecip:48,geo:176,geo_subkei:180,geoffroi:[0,2,4,27,235,267],geograph:71,geom:197,geom_opt_max_cycl:209,geometr:[74,79,82,105,266],geometri:[0,25,27,29,57,66,96,180,184,194,202,209,266],geometrically_equidist:24,geometry_info:24,geometry_opt:202,geometryoptim:180,geomstep:184,georg:[154,267],gerbrand:[2,4,82],germain:[0,159,267],get:[0,3,7,13,14,16,19,20,21,22,24,25,29,30,40,42,43,44,47,48,53,54,56,57,64,69,72,73,74,77,78,79,83,86,87,92,97,100,102,106,108,120,127,128,131,135,136,138,142,143,145,146,147,154,156,157,158,159,167,168,169,176,185,191,194,200,201,203,211,213,214,215,225,229,231,234,239,242,244,245,249,256,259,260,263,268],get_00t_magmom_with_xyz_saxi:157,get_13_bond:80,get_absorbing_atom_symbol_index:190,get_adjusted_fermi_level:214,get_all_anonymous_map:90,get_all_chempot:83,get_all_dist:138,get_all_elementary_cycl:37,get_all_entri:108,get_all_functional_group:67,get_all_neighbor:[0,145],get_all_neighbors_old:145,get_all_neighbors_pi:145,get_all_nn:74,get_all_nn_info:74,get_all_simple_paths_edg:37,get_all_sit:74,get_all_substr:169,get_all_voronoi_polyhedra:74,get_allowed_speci:94,get_alpha:214,get_analysi:78,get_analysis_and_structur:78,get_angl:[145,249],get_arrhenius_plot:53,get_asum_fcm:85,get_atom:182,get_atom_map:190,get_atomic_fract:[2,4,136],get_available_model:167,get_average_along_axi:214,get_average_eff_mass:154,get_average_voltag:106,get_ax3d_fig_plt:255,get_ax_fig_plt:255,get_axarray_fig_plt:255,get_axis_grid:214,get_band_gap:153,get_band_structur:214,get_band_structure_from_vasp_multiple_branch:214,get_bandstructur:201,get_bandstructure_by_material_id:[169,268],get_basic_functional_group:67,get_bec_oper:85,get_best_electronegativity_anonymous_map:90,get_bibtex_str:185,get_bond_length:135,get_bond_ord:135,get_bonded_structur:[0,54,74,92],get_box_shift:196,get_boxed_structur:145,get_branch:[153,228],get_brillouin_zon:138,get_capacity_grav:106,get_capacity_vol:106,get_carrier_concentr:154,get_cart_coord:194,get_cartesian_coord:138,get_cbm:153,get_cbm_vbm:158,get_celldm:205,get_center_of_arc:38,get_centered_molecul:145,get_central_sit:25,get_charg:128,get_charge_transf:128,get_chempot_correct:73,get_chempot_range_map:[83,97],get_chempot_range_map_plot:83,get_chempot_range_stability_phas:83,get_chgint_plot:122,get_chunk:257,get_cn:74,get_cn_dict:74,get_cod_id:166,get_coeff:88,get_cohesive_energi:169,get_cohp:156,get_cohp_by_label:156,get_cohp_dict:159,get_complete_do:154,get_complete_ph_do:203,get_complexity_factor:154,get_compliance_expans:56,get_composition_chempot:83,get_compound_pd:83,get_computed_entri:214,get_conduct:154,get_connect:89,get_connected_compon:22,get_connected_sit:70,get_consistent_set:157,get_consistent_set_and_saxi:157,get_contour_pd_plot:83,get_conv_struct:127,get_conventional_standard_structur:234,get_conventional_to_primitive_transformation_matrix:234,get_conversion_factor:[53,149],get_coordinating_elements_cn:48,get_coordination_environ:29,get_coordination_numb:25,get_coordination_of_sit:70,get_coordination_symmetry_measur:27,get_coordination_symmetry_measures_optim:27,get_correct:[42,43,161],get_corrections_dict:161,get_cost_per_kg:40,get_cost_per_mol:40,get_covalent_bond:145,get_critical_composit:83,get_critical_original_kink_ratio:73,get_critical_point_for_sit:129,get_crystal_field_spin:142,get_crystal_system:234,get_csm:29,get_csm_and_map:29,get_d:146,get_data:[112,169,268],get_datafram:174,get_decomp_and_e_above_hul:83,get_decomposit:83,get_decomposition_energi:86,get_default_basis_set:180,get_default_geo:180,get_default_scf:180,get_default_unit:180,get_default_xc:180,get_defectsite_multipl:48,get_deformation_matrix:57,get_delta:37,get_delta_imag:22,get_dens:158,get_deriv:248,get_diff_coeff:56,get_dihedr:145,get_dimension:0,get_dimensionality_cheon:54,get_dimensionality_gorai:54,get_dimensionality_larsen:54,get_direct_band_gap:153,get_direct_band_gap_dict:153,get_displaced_structur:203,get_dist:145,get_distance_and_imag:138,get_doc:[169,201],get_dop:158,get_dopability_limit:47,get_dopants_from_shannon_radii:92,get_dopants_from_substitution_prob:92,get_dos_by_material_id:[169,268],get_dos_dict:[159,231],get_dos_plot:122,get_download_info:169,get_drift_corrected_structur:53,get_e_above_hul:[0,83],get_effective_csm:24,get_effective_ec:56,get_el_amount:88,get_el_amt_dict:136,get_el_sp:142,get_element_do:[158,229,231],get_element_fract:86,get_element_profil:83,get_element_spd_do:158,get_elements_between_band:214,get_elt_projected_plot:159,get_elt_projected_plots_color:159,get_energi:[59,117,120,131,136],get_energy_buckingham:131,get_energy_dens:106,get_energy_relax_structure_buckingham:131,get_energy_tersoff:131,get_entri:[0,40,169],get_entries_in_chemsi:[0,169,268],get_entry_by_material_id:169,get_environ:[6,7,113],get_environment_nod:21,get_environments_figur:29,get_equilibrium_reaction_energi:83,get_equiv_transform:96,get_equivalent_atom:234,get_equivalent_kpoint:153,get_equivalent_qpoint:228,get_exchang:77,get_exchange_group_info:76,get_excitation_spectrum:202,get_exp_entri:169,get_exp_thermo_data:169,get_explanation_dict:161,get_extended_surface_mesh:13,get_extrapolated_conduct:53,get_extrapolated_diffus:53,get_extrem:154,get_extrema:99,get_facet:83,get_factor:96,get_fcm_oper:85,get_fermi:158,get_fermi_interextrapol:[0,158],get_ferromagnetic_structur:76,get_film_indic:72,get_form_energi:83,get_form_energy_per_atom:83,get_frac_coords_from_ll:138,get_fract:136,get_fractional_coord:138,get_framework_rms_plot:[0,53],get_free_sphere_param:219,get_from_hint:27,get_gap:158,get_gb_data:169,get_geometri:25,get_geometry_from_iucr_symbol:25,get_geometry_from_iupac_symbol:25,get_geometry_from_mp_symbol:25,get_geometry_from_nam:25,get_ggt:56,get_grouped_indic:147,get_gruneisen_paramet:56,get_hal:234,get_hall_carrier_concentr:154,get_hash:90,get_heat_capac:56,get_heteroatom:67,get_high_accuracy_voronoi_nod:219,get_hull_energi:[83,86],get_icohp:156,get_icohp_by_label:156,get_icohp_dict_by_bondlength:156,get_icohp_dict_of_sit:156,get_ieee_rot:147,get_implemented_geometri:25,get_integer_formula_and_factor:136,get_integer_index:138,get_integrated_diff:214,get_interaction_graph:77,get_interface_react:169,get_interpolated_gap:158,get_interpolated_valu:[144,156,158,229],get_ir_mesh:0,get_ir_reciprocal_mesh:234,get_ir_spectra:230,get_ist_oper:85,get_kink:73,get_kpoint:[168,215,235],get_kpoint_degeneraci:153,get_kpoint_weight:234,get_label:97,get_lattic:185,get_lattice_quanta:64,get_lattice_typ:234,get_lin:190,get_line_in_facet:100,get_linear_interpolated_valu:249,get_linearly_independent_vector:38,get_lll_frac_coord:138,get_lll_reduced_lattic:138,get_local_extrema:48,get_local_order_paramet:74,get_locpot_along_slab_plot:97,get_low_energy_ord:77,get_lower_and_upper_f:34,get_lowest_decomposit:40,get_magnet:120,get_magnitude_of_effect_from_speci:78,get_magnitude_of_effect_from_spin_config:78,get_magsymop:185,get_map:90,get_mass:149,get_materials_id:169,get_materials_id_from_task_id:169,get_materials_id_refer:[0,169],get_max_bond_dist:74,get_max_bond_length:89,get_max_capgrav:105,get_max_capvol:105,get_max_inst:108,get_max_muo2:108,get_mft_temperatur:77,get_mi_vec:13,get_miller_index_from_coord:138,get_miller_index_from_site_index:145,get_min_inst:108,get_min_muo2:108,get_minkowski_r:127,get_molecul:182,get_molecule_hash:79,get_moment:157,get_moment_relative_to_crystal_ax:157,get_monolay:97,get_motif_typ:48,get_mp_structur:260,get_msd_plot:53,get_mu_bound:154,get_multipl:42,get_nac_eigendisplacements_along_dir:228,get_nac_frequencies_along_dir:228,get_nam:25,get_nearest_sit:64,get_neighb_voronoi_indic:29,get_neighbor:[0,145],get_neighbor_list:145,get_neighbors_in_shel:145,get_neighbors_of_site_with_index:74,get_neighbors_old:145,get_next_index:61,get_niggli_reduced_lattic:138,get_nmr_quadrupole_mo:142,get_nn:74,get_nn_data:74,get_nn_imag:74,get_nn_info:74,get_nn_shell_info:74,get_no_mixing_energi:73,get_nonmagnetic_structur:76,get_noppmodel:173,get_not_implemented_geometri:25,get_num_division_kpoint:127,get_occup:214,get_okeeffe_distance_predict:74,get_okeeffe_param:74,get_op_valu:48,get_orbital_derivative_between_st:214,get_orbital_resolved_cohp:156,get_order_paramet:74,get_oriented_slab:72,get_ortho_ax:72,get_orthogonal_c_slab:146,get_oxi_state_decorated_structur:16,get_oxidation_state_decorated_structur:128,get_paramet:74,get_parchg:214,get_pattern:[50,51,52],get_pelecs_and_pion:64,get_percentage_bond_dist_chang:89,get_percentage_lattice_parameter_chang:89,get_percentage_volume_chang:89,get_perturbed_indic:57,get_ph_bs_symm_lin:203,get_ph_bs_symm_line_from_dict:203,get_ph_do:203,get_phonon_band_structure_from_fc:203,get_phonon_band_structure_symm_line_from_fc:203,get_phonon_bandstructure_by_material_id:169,get_phonon_ddb_by_material_id:169,get_phonon_dos_by_material_id:169,get_phonon_dos_from_fc:203,get_phonon_frequ:214,get_phonopy_structur:203,get_piezo:85,get_plot:[50,83,99,100,109,159,231,263],get_plot_data:109,get_plott:230,get_pmesh:25,get_pmg_structur:203,get_point_group_oper:234,get_point_group_symbol:234,get_pointgroup:234,get_points_in_spher:138,get_points_in_sphere_old:138,get_points_in_sphere_pi:138,get_polarization_chang:64,get_polarization_change_norm:64,get_potcar:214,get_potcar_file_hash:213,get_potcar_hash:213,get_potential_shift:43,get_pourbaix_domain:86,get_pourbaix_entri:169,get_pourbaix_plot:86,get_power_factor:154,get_predicted_structur:95,get_prim_struct:127,get_primitive_standard:0,get_primitive_standard_structur:[234,235],get_primitive_structur:[145,268],get_product:73,get_projected_plots_dot:159,get_projected_plots_dots_patom_pmorb:159,get_projection_on_el:[153,214],get_projections_on_elements_and_orbit:153,get_prototyp:14,get_pseudos_for_structur:178,get_q2:74,get_q4:74,get_q6:74,get_rand_bec:85,get_rand_fcm:85,get_rand_ist:85,get_ratio:69,get_rdf_figur:30,get_react:169,get_real_summ:43,get_reasonable_repetit:228,get_recip_summ:43,get_reconstructed_band_structur:153,get_recp_symmetry_oper:138,get_reduced_composition_and_factor:136,get_reduced_formula_and_factor:136,get_reduced_structur:145,get_refined_structur:234,get_relaxed_structur:131,get_removals_int_oxid:105,get_rms_anonym:90,get_rms_dist:90,get_rmsd:79,get_rot:13,get_rotation_angle_from_sigma:[69,242],get_s2_like_s1:90,get_sadf_figur:30,get_same_branch_polarization_data:64,get_scal:147,get_scan_plot:194,get_sect:174,get_seebeck:154,get_seebeck_eff_mass:154,get_self_interact:43,get_set:0,get_shannon_radiu:142,get_shared_symmetry_oper:239,get_shear_reduced_slab:72,get_site_ce_fractions_and_neighbor:24,get_site_coordination_environ:24,get_site_coordination_environments_fract:24,get_site_do:[158,229],get_site_energi:61,get_site_info_for_specie_allc:29,get_site_info_for_specie_c:29,get_site_neighbor:24,get_site_orbital_do:158,get_site_spd_do:158,get_site_symmetri:239,get_site_t2g_eg_resolved_do:158,get_sitej:89,get_sites_in_spher:145,get_slab:146,get_slab_region:146,get_smeared_dens:[158,229],get_sorted_structur:[0,69,72,145,146],get_space_group_info:145,get_space_group_numb:234,get_space_group_oper:234,get_space_group_symbol:234,get_spacegroup_symbol:[2,4],get_spd:[159,263],get_spd_do:[158,159],get_special_carbon:67,get_specific_energi:106,get_spectre_plot:194,get_spectrum:230,get_stability_criteria:56,get_stabl:[0,169],get_stable_entri:[86,108],get_stable_entry_at_u:97,get_stable_fcm:85,get_statist:29,get_str:[148,190,196,200,213,214],get_strain_from_stress:56,get_strain_state_dict:56,get_structur:[0,27,148,169,182,185,211,260,268],get_structure_by_formula:166,get_structure_by_id:166,get_structure_by_material_id:[169,268],get_structure_compon:54,get_structure_connect:20,get_structure_from_dict:203,get_structure_from_mp:[0,2,4,7],get_structure_from_prev_run:215,get_structure_property_dict:56,get_structure_with_charg:201,get_structure_with_nod:48,get_structure_with_only_magnetic_atom:76,get_structure_with_spin:76,get_structure_with_total_grosspop:201,get_sub_electrod:[107,108],get_subgraphs_as_molecul:70,get_subset_in_chemsi:163,get_substr:169,get_suggested_saxi:157,get_summary_dict:[53,72,87,107],get_summed_cohp_by_label_and_orbital_list:156,get_summed_cohp_by_label_list:156,get_summed_icohp_by_label_list:156,get_supercell_matrix:90,get_surface_data:169,get_surface_equilibrium:97,get_surface_sit:146,get_sym_eq_kpoint:153,get_symbol_cn_map:25,get_symbol_dict:147,get_symbol_list:56,get_symbol_name_map:25,get_symm_band:154,get_symmetric_sit:146,get_symmetric_wallace_tensor:56,get_symmetrically_distinct_miller_indic:146,get_symmetrically_equivalent_miller_indic:146,get_symmetrized_fcm:85,get_symmetrized_structur:[234,240],get_symmetry_dataset:234,get_symmetry_oper:[0,234],get_symop:185,get_task_data:169,get_tasker2_slab:146,get_tgt:56,get_thermal_conduct:154,get_tick:[159,231],get_total_ionic_dipol:64,get_trans_mat:69,get_transform:90,get_transition_chempot:83,get_tri_area:100,get_typ:74,get_unique_famili:50,get_unit_primitive_area:97,get_unreconstructed_slab:146,get_unstable_entri:108,get_unstable_fcm:85,get_uvec:147,get_v:82,get_val:16,get_valid_path:111,get_valu:[174,179],get_vasp_input:[0,10,215],get_vasp_kpoint_file_sym:127,get_vasprun_outcar:215,get_vbm:153,get_vector_along_lattice_direct:[0,138],get_void_volume_surfarea:219,get_voigt_dict:147,get_voronoi_nod:219,get_voronoi_polyhedra:74,get_wallace_tensor:56,get_weight:248,get_weights_of_nn_sit:74,get_wigner_seitz_cel:138,get_wt_fract:136,get_wulff_shap:169,get_xas_data:169,get_xrd_plot:[0,122],get_xyz_magmom_with_001_saxi:157,get_yield_stress:56,get_z_ordered_elmap:16,get_zmatrix:194,get_zt:154,getmu_vertices_stability_phas:83,gfactor:211,gflop:174,gfortran:[3,121],gfortranbinari:3,gga:[0,16,27,43,47,82,139,150,161,169,213,214,215,245,266],gga_c_am05:[139,150],gga_c_apb:139,gga_c_bgcp:139,gga_c_ft97:139,gga_c_gam:139,gga_c_hcth_a:139,gga_c_lm:139,gga_c_lyp:[139,150],gga_c_n12:139,gga_c_n12_sx:139,gga_c_op_b88:139,gga_c_op_g96:139,gga_c_op_pb:139,gga_c_op_pw91:139,gga_c_op_xalpha:139,gga_c_optc:139,gga_c_p86:139,gga_c_pb:[139,150],gga_c_pbe_jrgx:139,gga_c_pbe_sol:[139,150],gga_c_pbef:139,gga_c_pbeint:139,gga_c_pbeloc:139,gga_c_pw91:[139,150],gga_c_q2d:139,gga_c_regtpss:139,gga_c_revtca:139,gga_c_rge2:139,gga_c_sogga11:139,gga_c_sogga11_x:139,gga_c_spb:139,gga_c_tca:139,gga_c_wi0:139,gga_c_wi:139,gga_c_wl:139,gga_c_xpb:139,gga_c_zpbeint:139,gga_c_zpbesol:139,gga_def:169,gga_k_absp1:139,gga_k_absp2:139,gga_k_apb:139,gga_k_apbeint:139,gga_k_baltin:139,gga_k_dk:139,gga_k_ernzerhof:139,gga_k_fr_b88:139,gga_k_fr_pw86:139,gga_k_ge2:139,gga_k_golden:139,gga_k_gp85:139,gga_k_gr:139,gga_k_lc94:139,gga_k_lieb:139,gga_k_llp:139,gga_k_ludena:139,gga_k_mey:139,gga_k_ol1:139,gga_k_ol2:139,gga_k_pearson:139,gga_k_perdew:139,gga_k_revapb:139,gga_k_revapbeint:139,gga_k_tfvw:139,gga_k_thakkar:139,gga_k_tw1:139,gga_k_tw2:139,gga_k_tw3:139,gga_k_tw4:139,gga_k_vjk:139,gga_k_vsk:139,gga_k_vw:139,gga_k_yt65:139,gga_lin:169,gga_opt:169,gga_relax:27,gga_stat:169,gga_static_diel:169,gga_uniform:169,gga_x_2d_b86:139,gga_x_2d_b86_mgc:139,gga_x_2d_b88:139,gga_x_2d_pb:139,gga_x_airi:139,gga_x_ak13:139,gga_x_am05:[139,150],gga_x_apb:139,gga_x_b86:139,gga_x_b86_mgc:139,gga_x_b86_r:139,gga_x_b88:[139,150],gga_x_bayesian:139,gga_x_bgcp:139,gga_x_bpccac:139,gga_x_c09x:139,gga_x_cap:139,gga_x_dk87_r1:139,gga_x_dk87_r2:139,gga_x_ev93:139,gga_x_ft97_a:139,gga_x_ft97_b:139,gga_x_g96:139,gga_x_gam:139,gga_x_hcth_a:139,gga_x_herman:139,gga_x_hjs_b88:139,gga_x_hjs_b88_v2:139,gga_x_hjs_b97x:139,gga_x_hjs_pb:139,gga_x_hjs_pbe_sol:139,gga_x_htb:139,gga_x_ityh:139,gga_x_kt1:139,gga_x_lag:139,gga_x_lambda_ch_n:139,gga_x_lambda_lo_n:139,gga_x_lambda_oc2_n:139,gga_x_lb:139,gga_x_lbm:139,gga_x_lg93:139,gga_x_lv_rpw86:139,gga_x_mb88:139,gga_x_mpb:139,gga_x_mpw91:139,gga_x_n12:139,gga_x_ol2:139,gga_x_optb88_vdw:139,gga_x_optpbe_vdw:139,gga_x_optx:139,gga_x_pb:[139,150],gga_x_pbe_jsjr:139,gga_x_pbe_mol:139,gga_x_pbe_r:[139,150],gga_x_pbe_sol:[139,150],gga_x_pbe_tca:139,gga_x_pbea:139,gga_x_pbef:139,gga_x_pbeint:139,gga_x_pbek1_vdw:139,gga_x_pw86:139,gga_x_pw91:[139,150],gga_x_q2d:139,gga_x_rge2:139,gga_x_rpb:[139,150],gga_x_rpw86:139,gga_x_sfat:139,gga_x_sogga11:139,gga_x_sogga:139,gga_x_ssb:139,gga_x_ssb_d:139,gga_x_ssb_sw:139,gga_x_vmt84_g:139,gga_x_vmt84_pb:139,gga_x_vmt_g:139,gga_x_vmt_pb:139,gga_x_wc:139,gga_x_wpbeh:139,gga_x_xpb:139,gga_xc_b97_d:139,gga_xc_b97_gga1:139,gga_xc_edf1:139,gga_xc_hcth_120:139,gga_xc_hcth_147:139,gga_xc_hcth_407:139,gga_xc_hcth_407p:139,gga_xc_hcth_93:139,gga_xc_hcth_p14:139,gga_xc_hcth_p76:139,gga_xc_kt2:139,gga_xc_mohlyp2:139,gga_xc_mohlyp:139,gga_xc_mpwlyp1w:139,gga_xc_oblyp_d:139,gga_xc_opbe_d:139,gga_xc_opwlyp_d:139,gga_xc_pbe1w:139,gga_xc_pbelyp1w:139,gga_xc_th1:139,gga_xc_th2:139,gga_xc_th3:139,gga_xc_th4:139,gga_xc_th_fc:139,gga_xc_th_fcfo:139,gga_xc_th_fco:139,gga_xc_th_fl:139,gga_xc_vv10:139,gga_xc_xlyp:139,ggau_def:169,ggau_lin:169,ggau_opt:169,ggau_stat:169,ggau_static_diel:169,ggau_uniform:169,ggt:56,ghemic:184,ghost_sit:146,gian:27,giantomassi:[0,230,267],gibb:[0,83,86,87,97,154,159,194],gibbs_binding_energi:97,gigaflop:174,gin:131,git:[0,1,3],github:[0,2,4,100,129,167,169,203,228,230,267],give:[0,2,4,14,29,34,40,42,47,61,64,69,70,74,76,78,82,83,90,95,96,97,105,127,129,131,136,154,157,158,159,169,194,200,201,214,234,242,249,250,268],give_only_index:234,given:[0,1,2,3,4,9,13,14,15,16,19,20,21,22,24,25,27,29,30,34,38,40,42,43,44,47,48,51,52,53,54,56,59,61,64,66,69,70,72,73,74,76,78,82,83,86,87,88,89,90,92,93,94,95,96,97,99,100,105,106,108,127,128,129,135,136,138,141,142,143,145,146,147,148,153,154,156,157,158,159,161,163,167,169,173,174,176,178,180,190,194,197,201,209,211,213,214,215,219,221,224,228,231,234,235,238,242,244,245,249,254,258,259,263,266,268],gjf:[2,4,145,268],gkantoniu:267,glaum:27,global:[0,2,4,157,176,184,242],global_mo:157,gmail:[169,256],gmatteo:[0,60],gmolecul:180,gnu:3,gnuplot:[45,248],goal:146,godbi:173,goe:[52,190,192,253,267],goebel:27,going:[2,3,4,94,145,169,268],golden:[60,255],gonz:[27,154],gonze1997:230,good:[3,53,66,70,82,90,94,141,146,174,213,215,268],good_sect:174,googl:[2,4],googlecod:177,gorai:54,gout:131,gov:[3,140,142,196,219],gowoon:54,gpa:[60,87],gpa_to_ev_a3:56,gpaw:150,gpoint:214,gpretto:0,grab:[0,2,4],grad:129,gradep:129,gradient:[57,58,81,82,129,173,180,184,202,214,215,245],gradual:14,graef:[51,52,236],grain:[0,6,7,12,68,169,215,242,268],grain_label:69,grainboundari:69,grainboundarygener:69,grainboundarytransform:[0,242],gramschmidt:74,grand:[0,73,83,97,266],grandpotentialphasediagram:[0,73,83],grandpotpdentri:83,grant:[2,4],granular:53,graph:[0,3,6,7,12,19,21,22,37,53,54,66,67,74,77,92,129,133,159,167,231],graph_data:70,graph_dict:70,graph_util:[7,12,17,31],graphic:[2,4,83,159],graphit:260,graphviz:[3,70],grav:105,gravimetr:106,grazuli:166,great:100,greater:[0,2,4,9,44,74,112,136,145,169,229],greatest:[38,136],greatli:[2,4,163],greedi:158,green:[56,57,70,159,173,259],green_kristoffel:56,green_lagrange_strain:57,grei:[255,265],grep:[0,205,210,214,215],grid:[0,24,29,43,48,50,60,82,129,154,158,159,172,173,174,176,178,193,201,203,205,211,213,214,215,230,231,234],grid_off:100,gridspec_kw:255,grip:[2,4],gross:138,grosspop:[0,201],grosspopul:201,ground:[0,73,77,96,133,142,163,169,172,176],ground_state_energi:96,ground_state_term_symbol:142,groundstatescfcycl:172,group:[0,2,3,4,6,7,11,14,25,27,34,42,48,53,54,64,67,70,76,79,90,99,129,136,138,142,145,146,147,163,169,174,177,185,190,196,200,210,213,214,215,233,234,237,238,239,245,266,267,268],group_array_indic:147,group_by_typ:145,group_entries_by_structur:163,group_molecul:79,group_structur:[0,90],grow:[2,4],growth:96,gruneisen:[56,87],gruneisen_paramet:87,gs_input:176,guarante:[0,2,4,70,76,144,146,234,244,245,268],guard:169,guassian:194,guess:[0,3,53,64,66,76,95,136,145,196,245,248,268],guess_el:196,guesstim:78,guesstimate_spin:78,guid:[0,3,64,268],guidanc:169,guidelin:[0,2,3,4],guido:[0,230,267],gulp:[0,3,59,61,131,217,219],gulp_cal:[0,3,6,7,126],gulp_cmd:131,gulpcal:131,gulpconvergenceerror:131,gulperror:131,gulpio:131,gunter:[2,4,266],guymoore13:267,gvallver:159,gvallverdu:[0,2,4,5],gw_fiesta:193,gw_option:193,gw_qprang:173,gwcalctyp:173,gweight:24,gwpara:173,gzip:[0,112,128,129,185],h2o2:136,h2o:[86,161],h_gw:215,h_node:256,had:[0,42,61,154],haeberlen:81,haeberlen_valu:81,haeberlennot:81,hafner:45,half:[0,90,146,194],halfspac:47,halfspaceinterect:47,halfspaceintersect:86,halit:146,halite_111_octopolar_2x2:146,hall:[154,159,166,234],hall_dop:154,hallten:154,halogen:[136,142],halogen_list:80,hamilton:[0,156,159],hamiltonian:[76,77,173],hammer:150,hand:[3,111],handi:172,handl:[0,1,2,4,54,97,119,121,125,156,157,183,197,201,207,230,234],hanmei:0,hanmeitang:[0,267],hansen:150,hanson:14,happen:[42,48,74],haranczyk:[46,48,266],hard:[78,142,196,244,245],harmon:87,harri:81,hart:[0,3,14,130,244],hartre:[172,173,178,202,214],hartree_paramet:175,has:[0,1,2,3,4,10,22,27,29,30,44,47,53,56,60,61,64,66,69,72,74,76,83,85,86,88,97,106,111,129,138,141,142,145,146,147,150,154,157,159,169,178,180,190,194,197,202,204,213,214,215,224,228,234,242,258,267,268],has_antibnd_states_below_efermi:156,has_dojo_report:178,has_eigendisplac:228,has_error:185,has_good_quality_check_occupied_band:201,has_good_quality_maxdevi:201,has_hint:178,has_imaginary_freq:228,has_intersect:24,has_materials_project_access:32,has_nac:[203,228],has_opt:180,has_same_structur:176,has_subkei:180,hash:[0,3,79,90,142,147,161,178,213,214,215],hashabl:[79,90,136,143,145,150],hasn:213,hautier:[0,2,4,27,83,93,94,154,215,266,267],have:[0,1,2,3,4,9,13,15,16,19,22,25,27,29,30,37,42,44,47,53,54,57,59,61,64,65,66,67,69,70,72,74,76,78,80,82,83,89,90,92,96,97,99,100,105,106,107,108,111,112,126,127,131,136,140,142,143,145,146,147,148,149,153,154,157,158,159,161,169,172,174,176,177,178,180,184,196,201,203,211,213,214,215,219,231,234,242,244,245,246,249,253,259,260,266,267,268],have_consistent_saxi:157,have_equivalent_surfac:146,haven:[0,61],haydock:173,hbar:[48,56],hcp:[74,100,130,245],hdf5:[0,214],he_bcc:260,he_gw:215,head:199,headach:215,header:[0,3,168,174,177,185,190,191,192,200,204,210,214,217,259],header_pattern:[210,214],header_str:190,header_string_from_fil:190,heat:[56,229,231,255],heatmap:255,heavi:[0,169,268],heavier:162,heavili:[249,268],hedin:213,height:[13,60,74,109,159,242,255],heisenberg:[0,6,7,12,70,75],heisenbergmapp:[77,133],heisenbergscreen:77,helmholtz:[87,229],helmholtz_free_energi:229,helmoltz:231,help:[0,2,4,13,44,64,69,70,76,82,83,97,138,146,158,159,169,201,215,230,265],helper:[0,6,7,11,13,22,34,48,56,70,74,89,97,100,112,127,132,136,146,147,169,170,171,188,190,205,213,230,255],hematit:98,henc:[213,245,253],henchforth:0,heng:0,henkelman:[99,128,214,266],henkelmann:[0,3,128,266],henriqu:267,henriquemiranda:[0,228],here:[1,2,3,4,37,54,74,76,90,97,146,150,178,203,211,214,253,258,268],herebi:[2,4],herfindahl:71,hermann:236,hessian:[0,129,159,194,202],heteroatom:67,heterostructur:[54,65,96],heurist:[76,78],hex:[0,69,235],hex_angle_tol:138,hex_bipyr:74,hex_length_tol:138,hex_pyr:74,hexagon:[0,69,74,100,138,146,173,176,213,215,234,235,236,238,242],hf_pv:215,hf_sv_gw:215,hfscreen:215,hg_sv_gw:215,hhi:[0,6,7,12],hick:14,hide:70,hide_image_edg:70,hide_unconnected_nod:70,hierarchi:268,high:[0,11,48,76,78,93,97,142,154,167,176,178,184,202,203,215,219,234,235,265,266,267],highcharg:45,highchart:45,higher:[29,47,48,56,59,74,94,97,154,159,214,215,245],highest:[13,48,54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30,41,43,44,46,49,50,51,52,54,59,60,68,69,77,82,87,90,97,106,111,112,118,120,121,122,123,124,125,128,129,130,133,135,136,140,141,144,146,147,149,150,157,159,160,161,162,163,165,167,169,171,173,176,178,192,193,194,196,197,198,200,201,202,205,206,209,211,212,213,214,215,218,219,221,224,230,231,233,240,242,243,245,247,262,265,266,268],implementaion:176,implementd:196,implemented_geometri:25,impli:[0,2,4,11,89,90,138,143,145,163],implic:97,implicit:0,impos:[2,4,70],imposs:[90,190],improp:[54,64,147,196,215],improv:[0,2,4,112,136,140,163,214,215],in_array_list:236,in_coord_list:249,in_coord_list_pbc:[13,249],in_d:215,in_d_gw:215,in_plac:143,in_simplex:249,in_unit_plan:[146,242],inaccur:[99,244],inact:230,inb_set:27,inc_molecule_graph:54,inc_orient:54,inc_site_id:54,inc_structur:[111,169,214],inc_vertic:54,incar:[0,111,157,168,201,212,213,214,215],incar_input:201,incar_output:201,incar_paramet:0,inch:[60,159,255],inchi:79,inchimolatommapp:79,incid:192,includ:[0,1,2,3,4,10,11,13,19,25,27,29,40,42,43,44,48,52,53,54,56,57,61,64,66,69,70,72,73,74,83,86,94,96,97,104,108,111,136,138,141,143,144,145,146,147,148,149,154,156,158,160,162,163,164,168,169,173,174,176,180,192,196,201,213,214,215,242,268],include_base_prop:56,include_bv_charg:46,include_central_site_in_centroid:27,include_cif:[11,215],include_critical_point:129,include_deactiv:25,include_dist:90,include_gamma:168,include_ignored_speci:90,include_imag:145,include_improp:147,include_index:145,include_mscd_t:53,include_msd_t:53,include_myself:108,include_no_mixing_energi:73,include_reconstruct:146,include_sourc:19,include_strain:96,include_unprocessed_entri:86,include_user_ag:169,include_work_of_separ:169,inclus:136,inclusionari:242,inclvkb:173,incompat:[0,3,47,161,185],incomplet:[27,198],inconsist:[53,147,157],incorpor:[70,169,214],incorport:140,incorrect:0,incorrectli:0,incr:97,increas:[0,2,4,29,34,48,61,69,89,95,136,145,169,213,215,242,254,265],incred:146,increment:[97,154,214],ind1:145,ind2:145,ind:[138,214],ind_zero_freq:229,inde:176,indent:188,independ:[0,56,57,83,96,97,153,173,180,194,202],index1:[89,225],index2:[89,225],index:[0,1,2,4,13,21,22,27,29,30,34,37,43,44,45,48,54,56,57,61,64,65,66,69,70,71,73,74,79,80,85,89,96,97,100,128,129,133,138,142,143,145,146,147,148,153,154,157,159,169,173,174,176,177,179,180,184,190,191,192,193,194,196,199,205,214,215,228,229,230,239,242,249,250,254,265,268],index_non:69,index_of_sit:146,indexerror:[10,11],indic:[0,10,11,13,25,27,29,30,34,37,43,48,50,54,56,57,61,67,69,70,72,74,79,82,89,90,96,97,100,129,135,136,138,141,143,145,146,147,153,154,156,157,158,159,173,190,194,196,201,213,214,215,228,234,242,244,246,249,250,254,256,263],indices_from_symbol:145,indices_left:61,indices_neigh:74,indices_separ:34,indices_species_map:244,indices_to_mov:244,indices_to_remov:244,indici:96,individidu:178,individu:[2,4,53,86,97,99,156,159,214],induc:70,inequival:[76,203],inertia:234,inf:[29,173,242],infer:196,infin:[0,24,97],infinit:[30,74,79,138,154,268],infit:[46,48],influenc:[61,154],info:[0,2,4,25,27,29,74,87,120,169,174,191,193,196,201,214,215,219,265],info_dict:[29,139],inform:[0,2,3,4,15,19,24,27,29,34,42,44,48,50,53,54,69,70,72,73,74,76,88,89,90,120,129,131,133,137,140,145,146,147,148,149,150,153,154,156,157,160,162,169,172,184,185,190,201,214,215,217,218,219,228,242,244,245,246,265,266,268],informat:215,infos_on_basis_set:193,infos_on_system:193,infrastructur:[215,266],inher:[146,242],inherit:[56,64,160,215,244,245],init:[0,48,69,74,78,96,131,136,139,146,167,214,215],init_3point:34,init_cel:69,init_inplane_shift:72,init_mesh:203,init_neighbors_set:29,init_slab:146,initi:[0,3,10,11,15,16,25,27,29,30,34,42,43,44,46,48,51,52,53,56,59,60,61,66,69,72,74,76,80,81,83,86,89,95,96,97,99,102,105,107,128,131,135,136,141,142,145,146,147,149,156,157,158,159,160,162,169,172,174,176,180,184,193,201,205,213,215,216,231,234,238,245,249,263,268],initial_angle_tol:14,initial_comp:107,initial_defect_structur:[43,44],initial_disp:53,initial_entri:15,initial_fit:147,initial_ltol:14,initial_molecul:15,initial_norm:29,initial_r:29,initial_stol:14,initial_structur:[53,69,89,146],initial_structure_environ:27,initialis:74,initialization_opt:24,initializationchemenverror:33,initio:[154,159],inner:[29,138,145],innov:266,inorgan:[93,94,136,142,215,255],inp:[145,176,190,191,192,199,268],inpfil:180,input:[0,2,3,4,6,7,9,10,11,13,14,20,25,42,48,50,51,52,53,54,56,60,61,64,67,69,70,72,74,76,77,78,81,83,86,89,90,93,94,95,100,108,111,114,131,132,133,136,138,140,142,145,146,147,148,153,154,156,159,160,161,162,163,164,169,170,171,173,175,178,179,180,183,184,185,186,187,189,191,192,193,194,195,196,198,199,200,201,202,204,205,206,209,210,211,212,214,215,217,218,219,234,235,240,242,244,245,246,248,249,254,259,260,268],input_arrai:[56,147],input_dir:[192,213],input_fil:[199,209],input_filenam:[2,4,199],input_grid:201,input_matrix:[56,84,85],input_mil:100,input_paramet:194,input_set:161,input_str:[145,216],input_vasp_arrai:84,inputset:[161,215],inputvari:179,inscrib:242,in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ergroup:236,is_surfsit:146,is_symmetr:[146,147],is_transition_met:142,is_valid:145,is_valid_bibtex:256,is_valid_op:234,is_valid_symbol:142,is_voigt_symmetr:147,is_x_kind:139,is_xc_kind:139,iscf:176,isclos:147,isif:[213,215],isingmodel:59,isit:[21,22,24,27,29,30],isite1:22,isite2:22,ismear:[0,201,215],isn:10,isnc:[176,178],iso_shield:214,isol:[2,4,97,169,219],isomorph:[15,70,79],isomorphic_to:70,isomorphismmolatommapp:79,isostructur:95,isotop:[81,142,178,211,215],isotrop:[82,154,214],isotropy_toler:154,ispaw:[176,178],ispin:[214,215],issu:[0,1,2,4,56,145,156,159,185,198,214,215,235,242,249],ist:85,istructur:[0,145,186,217,234,268],isym:[0,201,215],itdens:201,item:[34,61,90,97,146,147,172,174,178,196,200,205,210,214],iter:[48,53,61,66,74,85,138,145,146,147,159,163,172,173,174,178,184,193,215,234,242,245],iterative_symmetr:234,iterlin:180,iterpars:214,itertool:94,ith:[143,214],its:[2,4,13,25,29,34,48,53,60,66,69,73,74,77,89,97,105,133,145,146,147,154,159,172,173,176,196,213,215,228,234,236,238,242,245,254,256,268],itself:[0,13,21,27,29,43,44,69,70,97,142,145,193,194,202,213,215],iucr:25,iucr_symbol:25,iucr_symbol_str:25,iulia:267,iunscr:213,iupac:[0,25,136,142],iupac_formula:136,iupac_ord:[136,142],iupac_symbol:25,iupac_symbol_str:25,ivec:131,ivpi:142,ivsq:142,ixc:[150,177],j_avg:77,j_ij:77,ja00009a002:16,jac:16,jaccard:70,jacobsen:54,jageo:[0,2,4,5],jahn:78,jahntel:[6,7,12,75],jahntelleranalyz:78,jain:[0,2,4,46,48,74,83,93,94,136,215,266,267],jan:[159,267],janin:267,janssen:267,jayaraman:0,jayaratnam:0,jdagdelen:267,jhu:[6,7,165],jiao:267,jimag:[70,138,143,145],jit:[2,4],jmmshen:0,jmmshn:[0,2,4,5,267],jmol:[25,54,70,74,89,265],jmolnn:74,job:[0,2,4,153,174,180,192,207],job_list:207,job_typ:[209,210],jobtyp:210,joei:[0,87],joggl:83,john:[0,81,96,100,169,256],johndo:[169,256],johnson1228:267,johnson:129,join:[69,86,136],join_plan:69,joint:[159,267],jone:238,jonesfaithfultransform:238,jonker:[221,224],jonson:215,jonsson:128,joseph:[0,267],josuav1:267,joumal:87,journal:[82,96,146,166,266],jpeg:[175,265],jperm2:97,jrsuckert:[0,267],jself42:267,json:[0,7,9,10,15,19,21,22,24,25,29,30,37,42,44,46,47,48,53,59,66,70,74,79,80,83,86,88,90,94,99,106,111,129,136,137,138,139,140,141,142,143,144,145,146,147,148,150,153,154,156,157,158,159,160,161,163,164,169,173,176,178,180,188,190,191,192,193,194,196,197,198,201,202,207,208,211,213,214,215,228,229,230,231,242,244,246,256,258,260,268],json_pretty_dump:258,json_str:268,jsonabl:79,jsondecod:268,jsonencod:268,judici:169,juli:130,jumbl:145,jump:[3,64],june:130,jupyt:[2,4,264],just:[0,2,3,4,14,66,74,83,96,97,99,106,111,129,136,137,143,144,145,146,159,169,172,196,210,213,214,215,234,242,244,260,268],justifi:1,k2o2:[136,260],k2o:169,k_0:154,k_alpha:[51,52],k_den:0,k_el:154,k_l:154,k_point:153,k_point_index:159,k_product:215,k_r:56,k_reuss:56,k_sv:215,k_sv_gw:215,k_v:56,k_voigt:56,k_vrh:56,kairi:166,kamal:[214,267],kang:[83,97,266],kappa:[81,154],kappa_dop:154,katherinelatimer2013:267,kazarina:166,kazi:266,kbar:214,kcal:184,kcl:[2,4],keef:16,keeff:[70,74],keep:[1,54,56,70,76,106,129,138,145,163,176,214],keep_dot:70,keep_sub_fil:208,kei:[0,1,2,4,10,11,14,15,30,42,43,45,48,54,56,60,69,70,72,74,78,89,92,93,97,100,128,136,140,145,146,147,150,153,154,156,159,161,169,174,176,177,180,185,190,192,193,194,196,199,202,203,205,207,209,210,211,212,213,214,215,231,234,244,245,246,254,255,256,258,263,268],kelvin:[45,53,56,98,149,158,164,213],kept:[9,82,146,159],kernel:76,ketelaar:[0,255],kev:[97,192],key_sort_func:[159,231,263],keyboard:265,keyerror:176,keynot:215,keypressev:265,keyword:[10,50,53,60,70,76,83,131,136,142,147,158,159,172,173,174,182,196,213,230,231,242,246,255,258],keyword_lin:131,kind:[2,4,34,70,74,83,106,111,135,145,146,202,259,263,268],kinet:[100,139,205,214,215],kingsburi:267,kink:[0,73,169],kiran:[0,267],kirchoff:58,kitchaev:[82,266],kmesh:154,kmu:0,knc6:0,know:[3,16,69,83,157,173,178,213,215,242,267,268],known:[2,4,27,40,47,54,69,74,80,83,95,142,145,213,215],kocher:[2,4],kohei:267,kohn:42,koki:267,kpath:[159,201,235],kpath_bound:173,kpoint:[0,43,111,127,153,154,159,168,172,173,192,201,205,213,214,215,234,235],kpoint_index:153,kpoint_indic:153,kpoint_weight:[43,44],kpoints_dict:159,kpoints_filenam:214,kpoints_grid:205,kpoints_line_dens:[201,215],kpoints_mod:205,kpoints_output:201,kpoints_shift:205,kpoints_supported_mod:213,kpoints_weight:214,kpointsfil:201,kpointwisespil:201,kppa:[127,173,176,213],kppra:168,kppvol:213,kpt:[0,173,213],kpt_line:154,kpt_shift:173,kptbound:176,kptopt:176,kpts_shift:213,kpts_weight:[173,213],kr_gw:215,kress:45,kristin:[2,4],kristoffel:56,ksampl:173,ksamplingmod:173,kspace:[0,215],kspacecohp:201,kumagai:[43,44,48],kumagaicorrect:[43,44],kunstlev:138,kwarg1:144,kwarg:[0,10,11,50,53,56,60,72,76,83,86,93,94,97,99,100,131,136,138,144,145,147,148,158,159,161,166,172,173,174,176,178,182,196,197,200,202,203,211,213,214,215,230,231,236,237,242,255,258,263,265,268],kwaters4:[0,267],kylebystrom:[0,267],kyoto:267,l12:45,l23:102,l_local:178,l_max:178,l_zeta:193,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46,154,158,169,184,185,201,213,214,215,235,265],warn_dupl:70,warn_thr:154,waroqui:[0,27,154,267],warrant:[69,242],warranti:[2,4],was_modifi:10,wasylishen:81,water:202,wave:[191,202,214],wavecar:[0,214,215],waved:[0,214,215],wavederf:[0,214],wavefunct:[173,214],wavelength:[50,51,52,194],wavenumb:[102,191],wavetran:214,weak:78,weaker:78,weakli:[54,65],web:[2,4,169,268],weber:69,websit:[0,73],wei:235,weight:[0,2,4,24,43,48,53,56,61,70,74,77,82,86,93,97,100,105,129,136,147,173,174,184,213,214,215,234,248],weight_cn13:24,weight_cn1:24,weight_estim:24,weight_funct:24,weight_label:70,weight_statist:70,weight_typ:24,weighted_cn:74,weighted_surface_energi:100,weightednbsetchemenvstrategi:24,weightedrotorsearch:184,weik:0,weird:90,weitang:267,welcom:[2,4,39,267],welker:27,well:[0,1,2,3,4,11,21,25,34,43,74,82,83,97,137,142,145,146,153,159,162,196,213,214,215,234,248,268],welltemperedpaprika:267,wenxuan:82,were:[29,47,60,66,69,72,136,145,146,190,213,215],weser:267,wget:[2,4],what:[1,2,4,29,53,69,70,83,90,111,145,146,149,150,153,154,169,173,174,213,214,215,228,242,268],whatev:[3,145,215],whatsoev:142,whe:194,wheel:[0,2,4,53],wheher:90,when:[0,1,2,3,4,10,11,16,20,27,29,30,34,43,47,48,53,54,61,65,66,69,70,73,74,83,86,90,97,100,106,127,129,131,136,138,139,142,144,145,146,147,148,149,153,154,158,159,169,173,176,184,190,192,197,203,205,210,213,214,215,225,242,253,260,264,265,268],whenc:172,whenev:258,where:[0,1,3,10,13,15,16,24,27,42,43,46,47,48,50,52,53,54,64,66,67,70,73,74,82,83,87,89,90,94,95,97,99,102,128,131,136,145,146,147,153,154,157,158,159,169,172,173,174,176,177,180,184,188,191,193,194,196,201,207,213,214,215,228,230,234,240,242,244,245,246,249,253,254,268],wherea:[106,146,158],wherev:149,whether:[2,4,9,10,11,13,19,25,27,29,30,34,43,44,47,48,50,51,52,53,54,56,57,61,64,66,69,70,72,73,74,76,78,79,80,82,83,86,87,90,92,95,97,99,105,120,131,135,136,138,140,143,145,146,147,148,153,154,156,158,159,160,161,168,169,173,184,185,190,194,196,199,201,205,210,213,214,215,225,228,231,234,236,242,244,245,246,249,255,260,263,265],which:[0,1,2,3,4,10,11,13,16,19,22,24,25,27,29,30,34,37,43,47,48,52,53,56,58,59,61,64,66,69,70,72,74,76,78,82,83,85,86,87,89,90,96,97,98,99,106,111,112,120,125,128,129,132,136,138,141,142,143,145,146,147,149,153,154,156,157,158,159,160,161,162,163,169,178,184,185,190,192,193,194,196,200,201,202,203,205,210,213,214,215,217,228,229,230,231,234,242,244,245,246,248,249,250,253,254,255,263,265,266,268],whitespac:253,who:[2,4,69,146,196,215,267,268],whole:[138,154,192,197,215],whom:[2,4],whose:[27,34,48,74,82,85,97,169,174,254],why:[64,90,190,213],wiberg:194,wide:[166,245],wider:0,widom:214,width:[13,43,48,60,74,76,82,109,145,159,194,202,242,255,265],widthsampl:43,wigner:[0,43,44,89,129,138,159,213],wiki:[3,141,142,150,157,215,249],wikipedia:[141,142,249],wild:[0,169,268],wildcard:[169,178,198],wilei:[81,100],willem:266,william:[0,2,4,96],wimperi:81,win:0,window:[0,2,4,13,265],winston:[97,100,146,169,266,267],wire:[54,65],wise:214,wisesa:[168,215],wish:[43,61,244,266,268],with_dojo_report:178,with_edg:70,with_empty_graph:70,with_head:174,with_label:50,with_lf:173,with_local_env_strategi:70,with_pseudo:176,with_structur:176,within:[0,1,9,13,34,42,44,47,48,50,51,52,67,69,74,76,82,83,90,96,97,106,136,138,143,145,146,147,161,219,225,228,248,249,268],withing:174,without:[0,2,4,27,29,37,42,48,66,76,79,80,90,136,142,145,146,147,154,158,169,172,180,192,196,210,213,214,215,253,267,268],wmdrichard:267,won:[100,112,154],wood:[0,146,267],woods_not:146,woodward:45,word:70,work:[0,1,2,3,4,9,14,16,42,48,54,60,69,82,83,86,94,95,97,106,107,108,109,111,127,129,136,141,142,143,144,145,146,149,153,157,158,164,166,167,169,175,186,193,196,202,213,214,215,217,234,236,242,245,249,260,266,267,268],work_funct:97,workflow:[0,2,4,15],workfunctionanalyz:97,working_ion:[106,107,108],working_ion_entri:[106,107,108],working_ion_symbol:107,workshop:[2,4],world:166,worri:1,worst:174,would:[1,2,3,4,9,10,34,44,48,53,90,94,106,107,136,138,142,145,146,157,159,161,176,180,190,192,209,214,215,267,268],wrap:[177,265],wrapper:[3,45,56,59,60,70,126,141,147,156,158,177,184,185,199,229],write:[0,1,2,4,10,11,48,53,72,83,114,129,136,145,148,154,157,159,163,174,176,180,183,185,186,188,190,192,193,194,196,197,199,200,201,204,205,207,209,211,213,214,215,217,218,228,231,253,260,263],write_all_structur:72,write_cif:215,write_cml:129,write_def:154,write_endpoint_input:215,write_energi:154,write_etre:188,write_fil:[180,184,185,186,188,190,193,194,196,197,200,202,205,207,213,214,217,218,268],write_imag:[83,265],write_incar:201,write_input:[154,192,197,213,215],write_intran:154,write_json:230,write_kpoint:201,write_lammps_input:197,write_lobsterin:201,write_magmom:185,write_mol:0,write_multi_job_fil:207,write_path_cif:215,write_pdb:199,write_phononwebsit:228,write_poscar_with_standard_primit:201,write_proj:154,write_str:188,write_struct:154,write_structur:0,write_topolog:48,write_vasp_input:[10,11],write_xdatcar:148,writeabl:253,writebasisfunct:201,writematricestofil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module","pymatgen.transformations.transformation_abc module","pymatgen.util package","pymatgen.util.convergence module","pymatgen.util.coord module","pymatgen.util.coord_cython module","pymatgen.util.coord_cython.cpython-36m-darwin module","pymatgen.util.coord_cython.cpython-37m-darwin module","pymatgen.util.io_utils module","pymatgen.util.num module","pymatgen.util.plotting module","pymatgen.util.provenance module","pymatgen.util.sequence module","pymatgen.util.serialization module","pymatgen.util.string module","pymatgen.util.testing module","pymatgen.util.typing module","pymatgen.vis package","pymatgen.vis.plotters module","pymatgen.vis.structure_chemview module","pymatgen.vis.structure_vtk module","References","Development 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