Visualization of a transparent conductor
Here’s a visualization of a transparent circuit made with plotly dash. I got .xyz files from the Kaggle challenge for transparent conductors, however, I need to calculate the electrons and orbitals so I can calculate the electronic hamiltonian.
This transparent circuit has about 11 In, 15 Ga, 6 Al, and 48 O atoms with a total of 80 atoms.
How do I calculate the orbitals and electrons of this molecule so I can find the electronic hamiltonian?
80
In 1.7089214588200001 7.6848373406700006 6.6842861752599996
In 6.9778435088199995 7.6640093506700007 6.6569519702599997
In 3.6401549557799990 1.3345275526100000 1.8753704028000002
In 8.9090770057800004 1.3136995626100001 1.8480361978000002
In 1.0128447146199999 3.1657712464300003 1.8834757766800001
In 6.2817667646199995 3.1449432564299999 1.8561415716800003
Ga 4.3362316999799990 5.8535936468500003 6.6761808013800001
Al 9.6051537499800013 5.8327656568500004 6.6488465963800003
Ga 0.9664301943099999 5.9274893235700006 -0.0230097406750000
In 6.2353522443100005 5.9066613335700007 -0.0503439456750000
Ga 4.3629222256899993 3.0803356564300000 4.7861087206750001
Ga 9.6318442756899980 3.0595076664300001 4.7587745156750003
Ga 1.7219476154100000 1.4321721039900002 4.8048419522149999
Al 6.9908696654099991 1.4113441139900000 4.7775077472150000
Al 3.6574657045899999 7.6049419960100000 9.5941900177850012
In 8.9263877545900012 7.5841140060100001 9.5668558127850005
In 0.9362517411000001 0.2961809808600000 9.6208789112700011
Ga 6.2051737910999982 0.2753529908600000 9.5935447062700003
Ga 4.4430614570999989 8.7408745409000002 4.7588811927500005
Ga 9.7119835070999994 8.7200465508999994 4.7315469877500007
Al 1.7930244673000000 4.7851248355000005 4.7846629516500006
Al 7.0619465172999991 4.7642968455000005 4.7573287466500007
Al 3.5862887308999998 4.2519306862600006 9.5950971523700002
Ga 8.8552107809000002 4.2311026962600007 9.5677629473700012
Ga 3.6541673199900000 1.4239826846600003 7.5604326030350011
Ga 8.9230893699900005 1.4031546946600002 7.5330983980350004
In 1.7039200566099999 7.6006542502199999 2.7336919132249999
Ga 6.9728421066099981 7.5798262602199999 2.7063577082250001
In 4.3317966964899988 5.9136346909600004 2.7251460063850002
Ga 9.6007187464899992 5.8928067009600005 2.6978118013849999
Ga 1.0262906801100000 3.1110022439200007 7.5689785098750004
Ga 6.2952127301099994 3.0901742539200008 7.5416443048750006
O 4.4363233096299997 6.0392604067400013 8.5638083197350010
O 9.7052453596299983 6.0184324167400014 8.5364741147350003
O 0.9323769777700001 2.9915858215800002 3.7731339904050003
O 6.2012990277699993 2.9707578315800003 3.7457997854050005
O 3.5611032157300002 1.5209024641600002 3.7639272841250002
O 8.8300252657299989 1.5000744741600003 3.7365930791250004
O 1.8075970716700001 7.5099437641600000 8.5730150260150015
O 7.0765191216699987 7.4891157741600001 8.5456808210150008
O 2.7979909816299999 0.0886142374200000 6.0464035932950004
O 8.0669130316299995 0.0677862474200000 6.0190693882950006
O 2.5442771505699993 8.9267673355400010 1.2027660981250001
O 7.8131992005699997 8.9059393455400020 1.1754318931250001
O 5.1616754141299994 4.5716012869200009 1.2023700510450002
O 10.4305974641300008 4.5507732969200010 1.1750358460450001
O 0.1805927180700000 4.4437802860400000 6.0467996403750002
O 5.4495147680699993 4.4229522960400001 6.0194654353750003
O 0.1143669334900000 7.4578165187400005 1.1427678313450000
O 5.3832889834899982 7.4369885287400006 1.1154336263450000
O 5.2271002243099991 1.5570964282999999 5.9522269322350008
O 10.4960222743099987 1.5362684382999998 5.9248927272350000
O 2.5980907869899998 2.9556677184400000 5.9616539049949999
O 7.8670128369899990 2.9348397284400001 5.9343196999950001
O 2.7433763708100001 6.0592452286000009 1.1333408585850000
O 8.0122984208099997 6.0384172386000010 1.1060066535849999
O 5.1828900199999994 7.5251386746300009 6.0981660865100009
O 10.4518120699999990 7.5043106846300009 6.0708318815100002
O 0.1602792084000000 1.4907701024900000 1.3244503987300003
O 5.4292012583999991 1.4699421124900001 1.2971161937300002
O 2.8007582197999996 3.0127375371900009 1.3061026335300001
O 8.0696802698000010 2.9919095471900006 1.2787684285300003
O 2.5424110085999994 6.0031712399300012 6.1165138517100006
O 7.8113330585999989 5.9823432499300004 6.0891796467100008
O 1.9514515858499999 1.5502269032300002 8.3301696586350005
O 7.2203736358499997 1.5293989132300001 8.3028354536349998
O 3.4145454129499995 7.4790377126099994 3.4864322700450003
O 8.6834674629500004 7.4582097226099995 3.4590980650450001
O 0.7744204007500001 6.0472103620100013 3.5045047021450002
O 6.0433424507500000 6.0263823720100014 3.4771704971449999
O 4.5915765980499996 2.9820542538300003 8.3120972265350002
O 9.8604986480499992 2.9612262638300000 8.2847630215350012
O 4.4499090437199991 0.0179620167700000 8.6494607623100013
O 9.7188310937199986 -0.0028659732300000 8.6221265573100005
O 0.9194920962799999 9.0132942592299994 3.8223846096900003
O 6.1884141462799986 8.9924662692299986 3.7950504046900004
O 3.5363239611199999 4.5139040760500011 3.8224290955700004
O 8.8052460111199995 4.4930760860500003 3.7950948905700006
O 1.8330771788800000 4.5173521999499995 8.6494162764300011
O 7.1019992288799996 4.4965242099499996 8.6220820714300004