SQLite format 3@ .  ? ^ B 8Ed\%/sindexnumber_indexnumber_key_valuesCREATE INDEX number_index ON number_key_values(key)T!+kindextext_indextext_key_valuesCREATE INDEX text_index ON text_key_values(key)<Sindexkey_indexkeysCREATE INDEX key_index ON keys(key)H ']indexspecies_indexspeciesCREATE INDEX species_index ON species(Z)W -uindexcalculator_indexsystems CREATE INDEX calculator_index ON systems(calculator)Q )mindexusername_indexsystems CREATE INDEX username_index ON systems(username)H #aindexctime_indexsystems CREATE INDEX ctime_index ON systems(ctime)T +qindexunique_id_indexsystems CREATE INDEX unique_id_index ON systems(unique_id)[##tableinformationinformation CREATE TABLE information ( name TEXT, value TEXT)*//tablenumber_key_valuesnumber_key_valuesCREATE TABLE number_key_values ( key TEXT, value REAL, id INTEGER, FOREIGN KEY (id) REFERENCES systems(id))$++tabletext_key_valuestext_key_valuesCREATE TABLE text_key_values ( key TEXT, value TEXT, id INTEGER, FOREIGN KEY (id) REFERENCES systems(id))sItablekeyskeysCREATE TABLE keys ( key TEXT, id INTEGER, FOREIGN KEY (id) REFERENCES systems(id)) otablespeciesspeciesCREATE TABLE species ( Z INTEGER, n INTEGER, id INTEGER, FOREIGN KEY (id) REFERENCES systems(id))P++Ytablesqlite_sequencesqlite_sequenceCREATE TABLE sqlite_sequence(name,seq)etablesystemssystemsCREATE TABLE systems ( id INTEGER PRIMARY KEY AUTOINCREMENT, -- ID's, timestamps and user name unique_id TEXT UNIQUE, ctime REAL, mtime REAL, username TEXT, numbers BLOB, -- stuff that defines an Atoms object positions BLOB, cell BLOB, pbc INTEGER, initial_magmoms BLOB, initial_charges BLOB, masses BLOB, tags BLOB, momenta BLOB, constraints TEXT, -- constraints and calculator calculator TEXT, calculator_parameters TEXT, energy REAL, -- calculated properties free_energy REAL, forces BLOB, stress BLOB, dipole BLOB, magmoms BLOB, magmom REAL, charges BLOB, key_value_pairs TEXT, -- key-value pairs and data as json data BLOB, natoms INTEGER, -- stuff for making queries faster fmax REAL, smax REAL, volume REAL, mass REAL, charge REAL)-Aindexsqlite_autoindex_systems_1systems #mH$M7eb55b93620057c199bf69aaf580c616$M595d4c13b40505314ed4d66471c18ede$M300141b0449449af0b566fa3f6b40fb8$M60a978082364e2a3881d78c2d8135e32$M5b9ec0af3c1903a2daf5fb3877a2bae5$M9b00394556c76fd7950050ca57892315$M235979d05f8d430e2e5a7d26d20ed3b1#M 33e76b44fbbb19b265a4458a691630a6  systems zz6    6   6   6 6 66  6  vi\OB5( zi[M?1# t e V K ? 3 (  { m ^ O @ 1 "   | n ` R D 6 (  v g X M A 5 *  } o ` Q B 3 $  qbSD5&{k_RE9*qaQA1!qbSD5&wgWG7' Yno_equ_31 Xno_equ_30 Wno_equ_29 Vno_equ_28 Uno_equ_27 Tno_equ_26 Sno_equ_25 Rno_equ_24 Qno_equ_23 Pno_equ_22 Ono_equ_21 Nno_equ_20 Mno_equ_19 Lno_equ_18 Kno_equ_17 Jno_equ_16 Ino_equ_15 Hno_equ_14 Gno_equ_13 Fno_equ_12 Eno_equ_11 Dno_equ_10 Cno_equ_9 Bno_equ_8 Ano_equ_7 @no_equ_6 ?no_equ_5 >no_equ_4 =no_equ_3 <no_equ_2 ;no_equ_1 :ads_site9#plane_index8!Dipole_val 7distance 6ads_E 5atom_E 4slab_E 3str_E 2no_equ_15 1no_equ_14 0no_equ_13 /no_equ_12 .no_equ_11 -no_equ_10 ,no_equ_9 +no_equ_8 *no_equ_7 )no_equ_6 (no_equ_5 'no_equ_4 &no_equ_3 %no_equ_2 $no_equ_1 #ads_site"#plane_index!!Dipole_val distance ads_E atom_E slab_E str_E no_equ_16 no_equ_15 no_equ_14 no_equ_13 no_equ_12 no_equ_11 no_equ_10 no_equ_9 no_equ_8 no_equ_7 no_equ_6 no_equ_5 no_equ_4 no_equ_3 no_equ_2 no_equ_1 ads_site #plane_index !Dipole_val distance ads_E atom_E slab_E str_E no_equ_19 no_equ_18 no_equ_17 no_equ_16 no_equ_15 ~no_equ_14 }no_equ_13 |no_equ_12 {no_equ_11 zno_equ_10 yno_equ_9 xno_equ_8 wno_equ_7 vno_equ_6 uno_equ_5 tno_equ_4 sno_equ_3 rno_equ_2 qno_equ_1 pads_siteo#plane_indexn!Dipole_val mdistance lads_E katom_E jslab_E istr_E hno_equ_21 gno_equ_20 fno_equ_19 eno_equ_18 dno_equ_17 cno_equ_16 bno_equ_15 ano_equ_14 `no_equ_13 _no_equ_12 ^no_equ_11 ]no_equ_10 \no_equ_9 [no_equ_8 Zno_equ_7 Yno_equ_6 Xno_equ_5 Wno_equ_4 Vno_equ_3 Uno_equ_2 Tno_equ_1 Sads_siteR#plane_indexQ!Dipole_val Pdistance Oads_E Natom_E Mslab_E Lstr_E Kno_equ_17 Jno_equ_16 Ino_equ_15 Hno_equ_14 Gno_equ_13 Fno_equ_12 Eno_equ_11 Dno_equ_10 Cno_equ_9 Bno_equ_8 Ano_equ_7 @no_equ_6 ?no_equ_5 >no_equ_4 =no_equ_3 <no_equ_2 ;no_equ_1 :ads_site9#plane_index8!Dipole_val 7distance 6ads_E 5atom_E 4slab_E 3str_E 2no_equ_18 1no_equ_17 0no_equ_16 /no_equ_15 .no_equ_14 -no_equ_13 ,no_equ_12 +no_equ_11 *no_equ_10 )no_equ_9 (no_equ_8 'no_equ_7 &no_equ_6 %no_equ_5 $no_equ_4 #no_equ_3 "no_equ_2 !no_equ_1 ads_site#plane_index!Dipole_val distance ads_E atom_E slab_E str_E  no_equ_16  no_equ_15  no_equ_14  no_equ_13  no_equ_12  no_equ_11  no_equ_10  no_equ_9  no_equ_8  no_equ_7  no_equ_6  no_equ_5  no_equ_4  no_equ_3  no_equ_2  no_equ_1  ads_site# plane_index ! Dipole_val  distance ads_E  atom_E  slab_E str_Ev; 8 _r^I4  t[H4 u a J 1  u ` K 7  r _8#plane_indexd7!Dipole_valϲZ6distance@05ads_E?U@4atom_E3slab_Egϕ2str_EgKC1#plane_indexd0!Dipole_val?\90/distance?ͩ>!.ads_E 76-atom_E,slab_Egϕ+str_Ehh'(*#plane_indexd)!Dipole_val?>˳(distance?$9,A'ads_Ek*E&atom_E:W%slab_Egϕ$str_EhR-###plane_indexd"!Dipole_val?Цv !distance?ك+ a ads_EeNJmatom_Eܤ$slab_Egϕstr_Eh~|#plane_indexd!Dipole_val?ۗ"5distance?Лl3/ads_EkQatom_ENp[Islab_Egϕstr_Eh.#plane_indexd!Dipole_val?(distance?%iads_EX|satom_EQ%lK,slab_Egϕstr_Eh6&,s#plane_indexd !Dipole_val lr distance?1&x ads_Ey  atom_E0V slab_Egϕstr_Eh2 # plane_indexd! Dipole_val` distance?+  ads_EƎE atom_E ' slab_Egϕ str_Eh#^J82  version9 #mH$M7eb55b93620057c199bf69aaf580c616$M595d4c13b40505314ed4d66471c18ede$M300141b0449449af0b566fa3f6b40fb8$M60a978082364e2a3881d78c2d8135e32$M5b9ec0af3c1903a2daf5fb3877a2bae5$M9b00394556c76fd7950050ca57892315$M235979d05f8d430e2e5a7d26d20ed3b1#M 33e76b44fbbb19b265a4458a691630a6  @7łC  @7ł? @7ł; @7ł7 @7ł3mb @7ł. @7ł*V.  @7ł&@ hecchecchecchecchecchecchecc hecc vaspvaspvaspvaspvaspvaspvasp vasp         y + c` G  ~d  FA Q  : r pW  9v3 C I } 5 : o ' + a   S  x E }i 7 nZ  ) _K q P< A-J ,h%  w= Zyj0 L ]# >P x 0C k t"6 ^ f) Q Xq  SO \  * g  6no_equ_31no_equ_30no_equ_29no_equ_28no_equ_27no_equ_26no_equ_25no_equ_24no_equ_23no_equ_22no_equ_21no_equ_20no_equ_19no_equ_18no_equ_17no_equ_16no_equ_15no_equ_14no_equ_13no_equ_12no_equ_11no_equ_10 no_equ_9 no_equ_8 no_equ_7 no_equ_6 no_equ_5 no_equ_4 no_equ_3 no_equ_2 no_equ_1 ads_site#plane_index!Dipole_val distance ads_E atom_E slab_E str_Eno_equ_15no_equ_14no_equ_13no_equ_12no_equ_11no_equ_10 no_equ_9 no_equ_8 no_equ_7 no_equ_6 no_equ_5 no_equ_4 no_equ_3 no_equ_2 no_equ_1 ads_site#plane_index!Dipole_val distance ads_E atom_E slab_E str_Eno_equ_16no_equ_15no_equ_14no_equ_13no_equ_12no_equ_11no_equ_10 no_equ_9 no_equ_8 no_equ_7 no_equ_6 no_equ_5 no_equ_4 no_equ_3 no_equ_2 no_equ_1 ads_site#plane_index!Dipole_val distance ads_E atom_E slab_E str_Eno_equ_19no_equ_18no_equ_17no_equ_16 no_equ_15 no_equ_14~ no_equ_13} no_equ_12| no_equ_11{ no_equ_10z no_equ_9y no_equ_8x no_equ_7w no_equ_6v no_equ_5u no_equ_4t no_equ_3s no_equ_2r no_equ_1q ads_sitep#plane_indexo!Dipole_valn distancem ads_El atom_Ek slab_Ej str_Ei no_equ_21h no_equ_20g no_equ_19f no_equ_18e no_equ_17d no_equ_16c no_equ_15b no_equ_14a no_equ_13` no_equ_12_ no_equ_11^ no_equ_10] no_equ_9\ no_equ_8[ no_equ_7Z no_equ_6Y no_equ_5X no_equ_4W no_equ_3V no_equ_2U no_equ_1T ads_siteS#plane_indexR!Dipole_valQ distanceP ads_EO atom_EN slab_EM str_EL no_equ_17K no_equ_16J no_equ_15I no_equ_14H no_equ_13G no_equ_12F no_equ_11E no_equ_10D no_equ_9C no_equ_8B no_equ_7A no_equ_6@ no_equ_5? no_equ_4> no_equ_3= no_equ_2< no_equ_1; ads_site:#plane_index9!Dipole_val8 distance7 ads_E6 atom_E5 slab_E4 str_E3 no_equ_182 no_equ_171 no_equ_160 no_equ_15/ no_equ_14. no_equ_13- no_equ_12, no_equ_11+ no_equ_10* no_equ_9) no_equ_8( no_equ_7' no_equ_6& no_equ_5% no_equ_4$ no_equ_3# no_equ_2" no_equ_1! ads_site #plane_index!Dipole_val distance ads_E atom_E slab_E str_E no_equ_16 no_equ_15 no_equ_14 no_equ_13 no_equ_12 no_equ_11 no_equ_10 no_equ_9 no_equ_8 no_equ_7 no_equ_6 no_equ_5 no_equ_4 no_equ_3 no_equ_2 no_equ_1 ads_site#plane_index!Dipole_val distance ads_E atom_E slab_E str_E a   )  q q c c  c U qUq q  U G c~Gc c q G 9 Uo9U U c 9 + F`+G G U +  7Q9 9 G  B+ + 9 3 + $      pa     ~   q no_equ_31no_equ_30no_equ_29no_equ_28no_equ_27no_equ_26no_equ_25no_equ_24no_equ_23no_equ_22no_equ_21no_equ_20no_equ_19no_equ_18no_equ_17no_equ_16no_equ_15no_equ_14no_equ_13no_equ_12no_equ_11no_equ_10 no_equ_9 no_equ_8 no_equ_7 no_equ_6 no_equ_5 no_equ_4 no_equ_3 no_equ_2 no_equ_1 ads_siteno_equ_15no_equ_14 no_equ_13 no_equ_12~ no_equ_11} no_equ_10| no_equ_9{ no_equ_8z no_equ_7y no_equ_6x no_equ_5w no_equ_4v no_equ_3u no_equ_2t no_equ_1s ads_siter no_equ_16q no_equ_15p no_equ_14o no_equ_13n no_equ_12m no_equ_11l no_equ_10k no_equ_9j no_equ_8i no_equ_7h no_equ_6g no_equ_5f no_equ_4e no_equ_3d no_equ_2c no_equ_1b ads_sitea no_equ_19` no_equ_18_ no_equ_17^ no_equ_16] no_equ_15\ no_equ_14[ no_equ_13Z no_equ_12Y no_equ_11X no_equ_10W no_equ_9V no_equ_8U no_equ_7T no_equ_6S no_equ_5R no_equ_4Q no_equ_3P no_equ_2O no_equ_1N ads_siteM no_equ_21L no_equ_20K no_equ_19J no_equ_18I no_equ_17H no_equ_16G no_equ_15F no_equ_14E no_equ_13D no_equ_12C no_equ_11B no_equ_10A no_equ_9@ no_equ_8? no_equ_7> no_equ_6= no_equ_5< no_equ_4; no_equ_3: no_equ_29 no_equ_18 ads_site7 no_equ_176 no_equ_165 no_equ_154 no_equ_143 no_equ_132 no_equ_121 no_equ_110 no_equ_10/ no_equ_9. no_equ_8- no_equ_7, no_equ_6+ no_equ_5* no_equ_4) no_equ_3( no_equ_2' no_equ_1& ads_site% no_equ_18$ no_equ_17# no_equ_16" no_equ_15! no_equ_14 no_equ_13 no_equ_12 no_equ_11 no_equ_10 no_equ_9 no_equ_8 no_equ_7 no_equ_6 no_equ_5 no_equ_4 no_equ_3 no_equ_2 no_equ_1 ads_site no_equ_16 no_equ_15 no_equ_14 no_equ_13 no_equ_12 no_equ_11 no_equ_10 no_equ_9 no_equ_8 no_equ_7 no_equ_6 no_equ_5 no_equ_4 no_equ_3 no_equ_2 no_equ_1  ads_site 8 Qec a+) }53 tr pUS Q@> KI #plane_index8!Dipole_val7 distance6 ads_E5 atom_E4 slab_E3 str_E2#plane_index1!Dipole_val0 distance/ ads_E. atom_E- slab_E, str_E+#plane_index*!Dipole_val) distance( ads_E' atom_E& slab_E% str_E$#plane_index#!Dipole_val" distance! ads_E atom_E slab_E str_E#plane_index!Dipole_val distance ads_E atom_E slab_E str_E#plane_index!Dipole_val distance ads_E atom_E slab_E str_E#plane_index!Dipole_val distance ads_E atom_E slab_E str_E#plane_index!Dipole_val distance ads_E atom_E slab_E str_Ey?^cު$@?@3h@^cު$@c@OIҵ@Ϡ$@HcC@>'I@n2d"!@x@6 r@Ș!@HcC@N ^@n2d"!@ @>'I@n2d"!@A+0du@6 r@Ș!@ @N ^@n2d"!@ܝ.@Ș!@6 r@zS c!@)Wx@Ș!@9]?n?'K@9]?9z@'K@?OIҵ@Gz@ 1@LH?Gz@ 1@dF@Gz@ 1@OIҵ@rt@k&l@n?'K@k&l@9z@'K@ՐDz@OIҵ@Gz@PN@ W8?cZB>@ǘ@6 r@9@PN@7ُ@cZB>@ۑ@ W8?cZB>@VF@6 r@9@ۑ@7ُ@cZB>@yCn;?9@6 r@mn@8 @9@ek}?ek}?_@ek}? 1@_@ek}?OIҵ@_@ 1@ek}?_@ 1@ 1@_@ 1@OIҵ@_@OIҵ@ek}?_@OIҵ@ 1@_@OIҵ@OIҵ@_@6 r@\wT\?6 r@6 r@\wT\?6 r@oG8-x@\wT\?oG8-x@\wT\?oG8-x@6 r@\wT\?oG8-x@oG8-x@\wT\?\wT\?6 r@\wT\?oG8-x@\wT\?1@1@4}=@[{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}]vasp{}h#bKh#= SKwi:Mi:M?8fٓli:Mi:M8fٓl*g\8@?O!WYp*g\8@O!WYp*g\8@?O!WYp¾DA?i:M?i:M?8fٓli:M?i:M8fٓl*g\8@O!WYptX?tX?̔[Ob?ȗPatX?tX??̔tXtX?̔[ObȗPatXtX??̔[ObȗPa({t[Ob?ȗPar&"@r&"@?)hmr&"@r&"@)hmI":̗`}I"?:̗`}I":̗`},amr&"@?r&"@?)hmr&"@?r&"@)hmI"?:̗`}: vQ: vQ?Bl`/"U%3{"str_E": -193.11296, "slab_E": -190.59214, "atom_E": -0.29886761, "ads_E": -2.2219523899999865, "distance": 1.8655, "Dipole_val": -2.98921, "plane_index": 100, "ads_site": "f", "no_equ_1": "ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046", "no_equ_2": "ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567", "no_equ_3": "ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949", "no_equ_4": "ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141", "no_equ_5": "ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040", "no_equ_6": "ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776", "no_equ_7": "ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290", "no_equ_8": "ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940", "no_equ_9": "ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744", "no_equ_10": "ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582", "no_equ_11": "ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244", "no_equ_12": "ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165", "no_equ_13": "ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126", "no_equ_14": "ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084", "no_equ_15": "ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066", "no_equ_16": "ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058"}{}7?ma,?o8o@ ^@*6 r@M/!@QOI@^hH!@bg? a?mnLO@bg?ػ?ޫ@mnLO@0 GĔ?OIҵ@B=@ 1@,?B=@ 1@k@B=@ 1@OIҵ@|~!@9̗@ a?mnLO@9̗@ػ?ޫ@mnLO@̒@OIҵ@B=@"2@"\?:f@vöE@6 r@}˜.@"2@ @:f@N@@"\?:f@OXe@6 r@}˜.@N@@ @:f@ <^?}˜.@6 r@%zr@sw@}˜.@ek}?ek}?_@ek}? 1@_@ek}?OIҵ@_@ 1@ek}?_@ 1@ 1@_@ 1@OIҵ@_@OIҵ@ek}?_@OIҵ@ 1@_@OIҵ@OIҵ@_@6 r@\wT\?6 r@6 r@\wT\?6 r@oG8-x@\wT\?oG8-x@\wT\?oG8-x@6 r@\wT\?oG8-x@oG8-x@\wT\?\wT\?6 r@\wT\?oG8-x@\wT\?1@1@4}=@[{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}]vasp{}h2gh24H;o^lZg|_\rZg|_\r?AA)ZG?Zg|_\rZg|_\rAA)ZG?)qH70P?)qH?70P?)qH70P?ʼnvd?Zg|_\r?Zg|_\r?AA)ZG?Zg|_\r?Zg|_\rAA)ZG?)qH?70P?QfL2rF?QfL2rF?̔RVDׅ?k$ eQfL2rF?QfL2rF??̔RQfL2rFQfL2rF?̔RVDׅ??k$ eQfL2rFQfL2rF??̔RVDׅ??k$ e-lpVDׅ?k$ ePP?1?74e??PP1?74e??4i?A ]4iA ]4i?A ]d?H2P?P?1?74e??P?P1?74e??4iA ]w0bqw0bq? iTdk?rfB??u;ʃTw0bqw0bq iTdk?w0bq?w0bq? iTdk?rfB?u;ʃTw0bq?w0bq iTdk?rfB?u;ʃTM֨hrfB??u;ʃTW;sqW;sq?kȿW;sqW;sqkȿ`| yǿ`|? yǿ`| yǿ쟧ɿW;sq?W;sq?kȿW;sq?W;sqkȿ`|? yǿKo.?Ko.xe?S1#y?'XQ?Ko.?Ko.?xe?Ko.Ko.xe?S1#y'XQ?Ko.Ko.?xe?S1#y'XQ?X?S1#y?'XQ? Q/ q? 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