property_id
string
property_hash
string
last_modified
timestamp[us]
dataset_id
string
multiplicity
int32
software
string
method
string
energy
float64
atomic_forces
list
cauchy_stress
list
cauchy_stress_volume_normalized
bool
electronic_band_gap
float64
electronic_band_gap_type
string
formation_energy
float64
adsorption_energy
float64
atomization_energy
float64
max_force_norm
float64
mean_force_norm
float64
energy_above_hull
float64
configuration_id
string
configuration_hash
string
structure_hash
string
cell
list
positions
list
pbc
list
chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
elements
list
elements_ratios
list
atomic_numbers
list
nsites
int32
nelements
int32
nperiodic_dimensions
int32
dimension_types
list
names
list
labels
list
property_metadata_path
string
configuration_metadata_path
string
hash
string
configuration_metadata
string
property_metadata
string
PO_3340169087297136754193559
334016908729713675419355947377602191704907775207052307070116387091807488389301442776382219387528001360773585893413134637996339455145803894428736324580049
2025-04-16T18:55:31
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-19.174772
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_6137536071524329748890272
6137536071524329748890272391097587740936020152847116863798899080784410074965624983436478891196639559821391757347215579981063801507703440884745605076372345
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[ [ 1.5051013676389566e-17, -1.0828178243301854e-16, 9.708216364287953 ], [ 1.6705239330727586, 0.9644774424472696, 12.010304378916649 ], [ -4.599723269185709e-17, 1.9289548848945393, 7.531431838670157 ] ]
[ true, true, true ]
BiNbSb
BiNbSb
ABC
[ "Bi", "Nb", "Sb" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 41, 83, 51 ]
3
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_2048" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/7474/MD_1275511471471411815847474.json
null
{"efermi": 0.7556133314229263, "id": "MD_1275511471471411815847474", "wf": 4.495355698628364, "hash": "12755114714714118158474749009396529179921689942581497244667976039390537781225333442475610502735079708725236205236789767965630357332464316268830723537793113"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3328766733318562466404051
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2025-04-16T16:08:59
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-27.136745
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_7224160547779307342227099
7224160547779307342227099841490547908954703126413335335354552427548092059771261584069387909153517930832818890787601756521084168035886598192792941573890738
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[ [ 4.454923931533927, 4.451807180112304e-19, 0 ], [ -6.203570222153985e-18, 3.3850347677927655, 0 ], [ 1.365549483182718e-17, 0, 21.341805962036666 ] ]
[ [ 2.227461965766963, 1.75255339452473e-17, 9.779101511038071 ], [ -2.693721705323226e-16, 1.6925173838963827, 11.562708791588536 ], [ 2.227461965766963, 1.6925173838963827, 11.111368694311379 ], [ 2.2427573879666963e-17, -4.7001944219325617e-17, 10.2304464...
[ true, true, true ]
Br2O2Pt2
BrOPt
ABC
[ "Br", "O", "Pt" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 78, 78, 8, 8, 35, 35 ]
6
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_1091" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/4854/MD_4991510867444380814754854.json
null
{"efermi": -0.9756243928413714, "id": "MD_4991510867444380814754854", "wf": 4.477136381696902, "hash": "499151086744438081475485413326627633324402136252811397427389117189758758206226772758881805755409858399037785992829553098090784805319826228082105195164006"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3346214722861364139006339
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2025-04-16T16:23:01
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-13.225413
[]
[]
null
0.444024
unknown
null
null
null
null
null
null
CO_5980809555731961892230541
5980809555731961892230541954838193889740147933230984796482705560654582505399822256917799459316265845836915007977200251646011587350297468874748857899433262
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[ [ 5.237091123729632, -3.455798080291665e-16, 0 ], [ -2.6185455588733064, 4.536662848122158, 0 ], [ -3.231065360519443e-16, 0, 18.85580293064 ] ]
[ [ -0.010710351920169767, 0.00566535935797335, 6.908337998359224 ], [ 0.01070200170310977, 3.0187788345129265, 11.948267830739821 ], [ -0.0011008169279578125, 0.0006605766080041713, 9.4744846711039 ], [ 0.0010920095310139306, 3.023787457103285, 9.3821617125...
[ true, true, true ]
Br2Sb2
BrSb
AB
[ "Br", "Sb" ]
[ 0.5, 0.5 ]
[ 35, 35, 51, 51 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_2729" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/0730/MD_1083813835489497862310730.json
null
{"efermi": -2.132786900389349, "id": "MD_1083813835489497862310730", "wf": 4.837595989927044, "hash": "10838138354894978623107303007750149900777578301913785045079097041033803228399962890116025920459207169409025386506219858835760537768870618253361298790243031"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3349199994241042743200013
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2025-04-16T16:04:57
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-21.988089
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_4116192986650986289836961
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[ [ -0.000945538790793294, 0.000540741732994315, 7.043122375288452 ], [ 0.0009469274718094577, 1.9644858949130264, 11.8140821387712 ], [ -0.0000771193650416233, 0.00008011116560128348, 10.116851241551482 ], [ 0.0000760059756344853, 1.964947886608744, 8.74014...
[ true, true, true ]
Cl2Ru2
ClRu
AB
[ "Cl", "Ru" ]
[ 0.5, 0.5 ]
[ 17, 17, 44, 44 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1760" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/1371/MD_7123018822622238729941371.json
null
{"efermi": -0.2564255272249945, "id": "MD_7123018822622238729941371", "wf": 5.213353001700986, "hash": "712301882262223872994137102851948414666482668309694979098174238863032342840427813366246363345242842403549820507966966694413215464109135855340287853544562"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3351852354528092794634207
3351852354528092794634207562182589968023130611052818640372952102192478773521995534523099830683834784577643237053974115805900051751300974282044310983682782
2025-04-16T16:06:34
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-59.668619
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_9857829893184542215082756
9857829893184542215082756751359623734995438369879964309709797890995566006662588099285483617530840163579453425771614406842798052052225792247415722254436414
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[ [ 3.5149573854670297, -5.270169127580682e-18, 0 ], [ -1.7574786927335153, 3.0452117593623678, 0 ], [ 1.4830761653530787e-15, 2.5682700872132465e-15, 24.220471835400282 ] ]
[ [ 1.7059066804876144, 2.9530826475704406, 12.109245241978908 ], [ 1.7061500257733333, 0.9230244363379104, 14.589483447895487 ], [ 1.7062873004134398, 0.9230955034562884, 9.629011406190262 ], [ -0.05182640478853268, 1.938081064370719, 13.495218025938188 ]...
[ true, true, true ]
C2H2Se2Zr3
C2H2Se2Zr3
A3B2C2D2
[ "C", "H", "Se", "Zr" ]
[ 0.2222222222222222, 0.2222222222222222, 0.2222222222222222, 0.3333333333333333 ]
[ 40, 40, 40, 6, 6, 34, 34, 1, 1 ]
9
4
0
[ 0, 0, 0 ]
[ "c2db_atoms_642" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/4767/MD_1241641033936470609244767.json
null
{"efermi": 3.522850549407436, "id": "MD_1241641033936470609244767", "wf": 2.117267954849125, "hash": "1241641033936470609244767295712951096277937279771228191299342339566030829827691935588587345043958279060417150327073271055880821972845695443676129407479726"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3372006374630158238101058
3372006374630158238101058518470210253506179759256961094968965787532594114091825995169706150643351806416868062509487712655617701327914953473006997075636405
2025-04-16T18:33:20
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-89.680023
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_6159918658135985472463150
6159918658135985472463150791540874313873783214037332217310483619883929488624951578114088157112014390514989774313265835233573100276559355305114943355431490
9160914826986125515940536195283139110605160172713289657261465442741045559064403887237625479211792315067940804103799924517890208186831349742115661392363265
[ [ 3.23509466768538, 2.2198508767870856e-19, 0 ], [ -1.61754733384269, 2.8016741658631057, 0 ], [ 1.6633725323530206e-15, 2.8810457379499435e-15, 27.16493495938789 ] ]
[ [ 5.412551987970507e-15, 1.8677827772420768, 12.242146634715583 ], [ 1.6175473338426922, 0.9338913886210402, 14.924292898377523 ], [ 1.2401721395956056e-15, 2.0793320643853257e-15, 9.777081284508899 ], [ 2.1264948448272808e-15, 3.671409568550898e-15, 17.38...
[ true, true, true ]
H2Hf4N3O2
H2Hf4N3O2
A4B3C2D2
[ "H", "Hf", "N", "O" ]
[ 0.18181818181818182, 0.36363636363636365, 0.2727272727272727, 0.18181818181818182 ]
[ 72, 72, 72, 72, 7, 7, 7, 8, 8, 1, 1 ]
11
4
0
[ 0, 0, 0 ]
[ "c2db_atoms_1921" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/1011/MD_1008039876314276427911011.json
null
{"efermi": 4.252747181298437, "id": "MD_1008039876314276427911011", "wf": 2.7119513586970347, "hash": "10080398763142764279110118617421680970174180335309462191855079115645590669096138924897513882394084648219775118786708794887431960059330407057038025904979585"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3370688721325229421163630
3370688721325229421163630769541155941866742824235516229692836025225505152153708297743405765749586930015766632924217713689742303725899208203106158938905301
2025-04-16T16:33:14
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-18.243904
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_4895134587349296509409862
4895134587349296509409862675383962056390263308552581225920311731703746498522162624557992159498506846926706800499679157526517468301902590669898013224941135
8725342770802556687043447218953569383413457218931963041369225674063588037590046823038268114204048730166794149580509980489882656922727761802939151678560429
[ [ 3.1426386227523477, 1.4692701541731431e-18, 0 ], [ -1.5713193113761739, 2.7216048822176724, 0 ], [ -1.9977350918183942e-17, 0, 19.5 ] ]
[ [ -1.000211472767471e-17, -1.7561034528226966e-16, 9.83202356217627 ], [ 1.5713193113761736, 0.9072016274058908, 11.240458474127603 ], [ -4.01896106204255e-17, 1.8144032548117817, 8.177776492763734 ] ]
[ true, true, true ]
CrSSe
CrSSe
ABC
[ "Cr", "S", "Se" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 24, 16, 34 ]
3
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_1101" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/1112/MD_2439322312941602936481112.json
null
{"efermi": -0.9068106727661083, "id": "MD_2439322312941602936481112", "wf": 4.889439481948093, "hash": "2439322312941602936481112043730594192161034577602807856371641001768308646321310318239387003069240129561557033201210492478346807542494175357132787400994316"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3376229358004162096596365
3376229358004162096596365635578349486766092791790672309511925974692496151315849995548663404449908970818541029119795599040629694575044328455242418714859094
2025-04-16T18:30:46
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-40.834999
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1287562526935191920215669
12875625269351919202156690506617668120104469331174937516011281783693688582418049174870560619367522340212698569873013119883119308055581045237775734248914542
2377017192066923362958560448698481890218042378514508617675896002896472931857774503758439543136212444753648461304946012405137491554611228897227754115940264
[ [ 3.3421824190385916, -1.0840051990280564e-17, 0 ], [ -1.6710912095192962, 2.8995183362117753, 0 ], [ 1.2023652087443939e-15, 2.0807252739706007e-15, 19.63611401395941 ] ]
[ [ -0.13501465203009358, 1.6970046831096228, 8.71518795452561 ], [ 1.5357792454040144, 0.7334754019962468, 10.920923206397735 ], [ 1.5357044219967833, 2.6645887300557263, 9.818022668391729 ], [ -0.13539325482164655, 1.7019111370384548, 12.704525479526888 ...
[ true, true, true ]
NNb2Se2
NNb2Se2
A2B2C
[ "N", "Nb", "Se" ]
[ 0.2, 0.4, 0.4 ]
[ 41, 41, 7, 34, 34 ]
5
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_1684" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/2238/MD_5639569236097088643462238.json
null
{"efermi": 1.6921972799027984, "id": "MD_5639569236097088643462238", "wf": 4.79374195974944, "hash": "5639569236097088643462238082335043531949126474731876573720892516496135920492602248320149059638029232963252733810742244607141576531330215076183710730234500"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3375319371380631099445509
3375319371380631099445509099926067757514896582674288130356860494982361887428248064791015384963909108586055990473028217923620440698351208617875443673406635
2025-04-16T21:12:08
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-30.315957
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_5264076022577257968317522
5264076022577257968317522829226961750855645071239291505361173605434163756031960969232680115546985465250719789960015929982802084487679490738645294514617726
10374552922910896758482013386570594351836949657830446988661064023483377177121262348576733998177218006061124639544567690906023037608782758884335058946434943
[ [ 5.067336782739101, 5.5578382393188226e-18, 0 ], [ -4.292666823995588e-18, 3.7628189582286526, 0 ], [ -1.7903784887940532e-17, 0, 21.341805962036666 ] ]
[ [ 2.53366839136955, -3.8914995331085817e-16, 9.606615278861275 ], [ -5.748192204582226e-16, 1.8814094791143263, 11.73437109980609 ], [ 2.53366839136955, 1.8814094791143263, 11.370586856412917 ], [ -8.360069562491355e-17, 5.4893908766743266e-17, 9.971171581...
[ true, true, true ]
I2Se2V2
ISeV
ABC
[ "I", "Se", "V" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 23, 23, 34, 34, 53, 53 ]
6
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_959" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/4441/MD_5609638935437058478144441.json
null
{"efermi": -1.055574402912454, "id": "MD_5609638935437058478144441", "wf": 5.061374861589844, "hash": "5609638935437058478144441984800107928047751533915283027597006471581478800909474017696369650597464229998051772837856123972988110022789755616562328264305252"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3379968833016551492951145
3379968833016551492951145011919292159504855022495252364130061017398473554827163827866204468625675566280185850189296685076348354407694356671045728839877397
2025-04-16T16:04:01
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-35.745911
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_9828880169540715464392777
9828880169540715464392777981930303031227113950998862665881738124330504391841406608070683881278238267306903581532077759549499133326576376858362801550438307
8803586000502241988583801714187945694816343543340531411977243643687237649766365367726057751044809871055565745300201336139844389496711313507363471176932244
[ [ 3.1324982441122153, 4.496634324525532e-18, 0 ], [ -1.5662491220561077, 2.712823056711326, 0 ], [ 2.754853885427636e-20, 0, 19.606437988291617 ] ]
[ [ 1.5662491220561074, 0.9042743522371086, 8.466867474029355 ], [ 1.5662491220561074, 0.9042743522371086, 11.139570718898868 ], [ -4.145100785356812e-17, 1.8085487044742172, 7.498214900978724 ], [ -6.665035292029463e-17, 1.8085487044742172, 12.1082219075742...
[ true, true, true ]
O2Ta2
OTa
AB
[ "O", "Ta" ]
[ 0.5, 0.5 ]
[ 73, 73, 8, 8 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_517" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/1584/MD_5568599232381113181781584.json
null
{"efermi": 0.19378202407157935, "id": "MD_5568599232381113181781584", "wf": 4.664966578967073, "hash": "5568599232381113181781584460338925909339912925208622572382814279485096866692146991363174094972879597250188352701403330268577956823439073992657284603351614"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3352636369064506929658264
335263636906450692965826438686871442576874946503686303627663844594213783836991908315863560300339477184762476638252706172346248046816028387533767722978125
2025-04-16T17:15:37
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-22.114538
[]
[]
null
1.797394
unknown
null
null
null
null
null
null
CO_8666911620589086309600816
866691162058908630960081691027639175632637796524515354085766468212586578124785628550701759344489535696481485826370846148666436070397203153932082492558991
13034139470008185808326162928316206523206429360231474574732401509903558793158057639547150422490251656051788636137540603556790066830895286475061409395536710
[ [ 5.358800569403398, 1.2029565867480588e-17, 0 ], [ -6.451756085776107e-18, 3.747452707135937, 0 ], [ -3.114112021087809e-17, 0, 21.341805962036666 ] ]
[ [ 2.679400284701698, -6.881419362426219e-16, 9.62628197563389 ], [ -2.0130294213696337e-15, 1.8737263535679685, 11.715532328057028 ], [ 2.679400284701698, 1.8737263535679685, 11.42586891420689 ], [ 3.7516457180854614e-16, 7.733666634603352e-17, 9.915960223...
[ true, true, true ]
Cl2In2S2
ClInS
ABC
[ "Cl", "In", "S" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 49, 49, 16, 16, 17, 17 ]
6
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_3288" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/8067/MD_7845121595522800424778067.json
null
{"efermi": -2.371039918704684, "id": "MD_7845121595522800424778067", "wf": 5.833427152150284, "hash": "7845121595522800424778067580887767133675337882908837422353925362621214406317734728710135685712305551584154238829010306364275337058217351259913778834943551"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3357214808684145557935728
3357214808684145557935728785631612599345166022503496215201478149992160639299493310265618282925334369687591824410965771611111993887520524003137747217977843
2025-04-16T20:21:52
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-6.224771
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_4995000684553189474466882
499500068455318947446688280188982829579189959724160564692880534099273215553276171174183548688132752782908589710552874253991478834051771101065160580989942
1823961693399327854507096868995714944296717052407805557903741219071507843118929254627133351352082015811608656423989640971776690707151004055202425856340644
[ [ 3.7217360681654643, 1.446428571901563e-19, 0 ], [ -1.8608680340827322, 3.223117981212105, 0 ], [ -2.168903180760685e-19, 0, 19.548440165098313 ] ]
[ [ -1.1420476121172364e-17, -3.3899140502835435e-17, 9.774233027861973 ], [ 1.8608680340827324, 1.074372660404035, 11.910781746973417 ], [ 1.8608680340827324, 1.074372660404035, 7.6376676456122405 ] ]
[ true, true, true ]
HgTe2
HgTe2
A2B
[ "Hg", "Te" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 80, 52, 52 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_874" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/8369/MD_4113905868588061085188369.json
null
{"efermi": -0.842438493636901, "id": "MD_4113905868588061085188369", "wf": 5.070030772566679, "hash": "4113905868588061085188369788383800492639804450759021922538832337320253662596442173487600541785691782406354560834663324264140838599009309344408425657168113"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3363614626988219626607912
3363614626988219626607912218839075570311171066878920906137455841401239284598466804211378479228939524909534192005932226299225722047725355952330508657326551
2025-04-16T16:56:18
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-11.763099
[]
[]
null
0.339473
unknown
null
null
null
null
null
null
CO_6917333424866104154418178
6917333424866104154418178818336652082475619731464927843612377421230592668576298082444526708276882511761465886258995209780238511008047495673180849297118668
7575933521569252212725123943567332319430676310535114722216077511193818159475630567347255967628603413303562921524855096967889626730239090387884884089740080
[ [ 4.511062212626472, 6.877433441815334e-18, 0 ], [ -2.255531106313236, 3.9066944741865632, 0 ], [ -1.1154383205789363e-19, 0, 20.660935793397897 ] ]
[ [ 2.2555311063132355, 1.3022314913955209, 8.88035582916653 ], [ 2.2555311063132355, 1.3022314913955209, 11.780579965063783 ], [ -7.191959670508881e-17, 2.6044629827910417, 7.496733242118434 ], [ -1.0216958515389333e-16, 2.6044629827910417, 13.1642025128801...
[ true, true, true ]
Te2Tl2
TeTl
AB
[ "Te", "Tl" ]
[ 0.5, 0.5 ]
[ 81, 81, 52, 52 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_2666" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/0376/MD_9958797720483582572210376.json
null
{"efermi": -1.1753462850958534, "id": "MD_9958797720483582572210376", "wf": 5.013884022567543, "hash": "9958797720483582572210376964117102003353350835966283408605263419068011048182974018642757384052612620267385765490573909051533217575385098859846830459011953"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3368784644838809086933093
3368784644838809086933093884925240956617450312780150449721133719380857214786156181747012601129600118425818278267863882799249180142606201759444013003411785
2025-04-16T20:43:32
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-10.358331
[]
[]
null
2.399077
unknown
null
null
null
null
null
null
CO_1268357106553563497003458
12683571065535634970034583934469541845201344657750036525820395189776598693175296711525923338607208563438115907473041154703569697155037088499423162726183744
5809085245042180046234343728399248936138519181533749747876885845637765592833985705409669240898723967355891057251760109025192609190008813377611502202218462
[ [ 5.936510588209302, -3.76439983027905e-17, 0 ], [ -2.9682552907136217, 5.23940985605981, 0 ], [ -7.679719802496719e-16, 0, 18.85580293064 ] ]
[ [ 0.0016192539873292095, 0.0061721704810793, 7.778896317038355 ], [ -0.001548191874446503, 3.4867440713930806, 11.080927118903917 ], [ 0.0011639237627608075, 0.015024971135356032, 11.091211473738644 ], [ -0.0012532761993286792, 3.4779306350431494, 7.770507...
[ true, true, true ]
I2Tl2
ITl
AB
[ "I", "Tl" ]
[ 0.5, 0.5 ]
[ 53, 53, 81, 81 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_3373" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/0762/MD_3636304974327747941820762.json
null
{"efermi": -1.7137146865610202, "id": "MD_3636304974327747941820762", "wf": 3.9419083764069898, "hash": "3636304974327747941820762869705008509586038397855408287640481532835421246559656858732355006511879667076841400134753592962218684426529328444793517531982730"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3378812494335099439202980
3378812494335099439202980267531783880404472077339042124901403203119861543774124949030230030004541419759049536889086633584120133126544520706716335419870237
2025-04-16T20:25:42
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-73.783026
[]
[]
null
0.899527
unknown
null
null
null
null
null
null
CO_9544729688253237453301561
9544729688253237453301561710417721547726875554560378962983241040654017843901858069121511940172163507585550433261959610823889945720838734277173910905888995
5785434472520657594130495108277236512569723627459193235569933914482975504737790033619152341954395832979644361295103980535176683869011331613870035203646676
[ [ 7.100570425039191, 0, 0 ], [ 0, 6.147619404188118, 0 ], [ 0, 0, 18.61402932588112 ] ]
[ [ 0.009462316920790135, 0.003194010069700259, 9.306190606760266 ], [ 3.554101023466757, 0.004351913177677149, 9.307048692832666 ], [ 1.7812458532828679, 3.0830993426215487, 9.306753159474672 ], [ 5.329957948353282, 3.0772316414776593, 9.306775241723715 ]...
[ true, true, true ]
Mo3Te8W
Mo3Te8W
A8B3C
[ "Mo", "Te", "W" ]
[ 0.25, 0.6666666666666666, 0.08333333333333333 ]
[ 42, 42, 42, 74, 52, 52, 52, 52, 52, 52, 52, 52 ]
12
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_2975" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/6811/MD_1018886303238967292006811.json
null
{"efermi": 0.5344882160164163, "id": "MD_1018886303238967292006811", "wf": 4.234696787766052, "hash": "10188863032389672920068114510506306664291192236048670475489101305152005626966290411448288641252754280284783152671232544507323736951279529742927288148217012"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3382899642442824951609205
3382899642442824951609205618009863921936089263914837569853183647438469574455606257033423437024722483438584177445230290913239037636588885747644412188078275
2025-04-16T17:08:55
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-22.729099
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_3251568140043816468998633
3251568140043816468998633741018609343898842497252257544595551070659872444176378334977369619917686147702856295405115976553304623312531556735380509039014844
11497673899478362629028147275870402988643660000451650941492002748468915681138576596157892522159059408039598282857314376124411157448003523489149164305347263
[ [ 3.2155634781228004, 5.866233143674347e-19, 0 ], [ -1.6077817372246195, 2.784521442940611, 0 ], [ -5.110794722410601e-18, -1.5014797096438156e-36, 18.85580293064 ] ]
[ [ -0.0004115801107445915, 0.00008884763935090386, 6.99601956067933 ], [ 0.00041445008038998744, 1.8562571240730221, 11.861039121759848 ], [ -0.0002799165289011107, -0.00036903965989040603, 10.320028747799066 ], [ 0.0002834902473676485, 1.8567135536179147, ...
[ true, true, true ]
Cl2Fe2
ClFe
AB
[ "Cl", "Fe" ]
[ 0.5, 0.5 ]
[ 17, 17, 26, 26 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1434" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/6948/MD_4916350764766860078336948.json
null
{"efermi": -0.7969060570743205, "id": "MD_4916350764766860078336948", "wf": 5.483862831023567, "hash": "4916350764766860078336948514597501397954682556741017912369568045613270452826995951478317733332137417342792314663575233060053284237398510160994429570617146"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3382893771271001438715695
3382893771271001438715695894752306313111089597962638551995163727683074886140344709421978073968877793878572581802990016868288011307802146387615330945729367
2025-04-16T21:21:56
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-7.711776
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_3964076204804603201299863
3964076204804603201299863991869248039813465391041653017580262919084193070740143125553894915893303461996904492724923368231447201108508745535571847995723724
4494747583110753762903836229548211350997926050115300837683622465331237958933201607535972574849466037347277555212726157581151863835017561087861929621918458
[ [ 4.311826780522356, 0, 0 ], [ -2.155913390261178, 3.7341515286504294, 0 ], [ 0, 0, 17.303250084184096 ] ]
[ [ -1.6195483704802451e-18, -7.863708176964418e-19, 8.651625028555298 ], [ 2.155913390261178, 1.2447171762168099, 9.791704370919811 ], [ 2.155913390261178, 1.2447171762168099, 7.511545690155054 ] ]
[ true, true, true ]
HgS2
HgS2
A2B
[ "Hg", "S" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 80, 16, 16 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_223" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/2829/MD_1292722635641424606072829.json
null
{"efermi": -2.7585227254098434, "id": "MD_1292722635641424606072829", "wf": 5.213156103875126, "hash": "12927226356414246060728290478612648284335795607754857336099692973509665114065268179330144556303101590535726621069170876182081770869349480227384842094717169"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3387975744732446244019106
3387975744732446244019106971484317362271861705212367381234444868831147444399757638159339227640660295325397359351192561098910807992767445646569217679559941
2025-04-16T17:19:09
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-38.510966
[]
[]
null
4.419929
unknown
null
null
null
null
null
null
CO_1291624459251842854270310
12916244592518428542703105378492352091688458247330893865666162580023074193372005735589477349152560688656085029060396873456991219253793619502385255464278099
7551249629851069711232112627589779419686428379756614739711932778720446663847198554031462740832369372100264709420020203751720023012749113457390972500059906
[ [ 7.203431378987423, 5.84037333368596e-18, 0 ], [ -3.6017156894937123, 6.238354568621075, 0 ], [ 0, 0, 18.310032422006238 ] ]
[ [ 3.6017156894937106, 2.079451522873694, 9.155017911975008 ], [ 5.3885157749426516e-15, 4.158903045747388, 9.155014510026692 ], [ 3.6075021843732578, 0.0000010203937717467614, 7.498112839608476 ], [ 1.7979654809940282, 3.114165522549143, 7.498112839608476 ...
[ true, true, true ]
Cl6Y2
Cl3Y
A3B
[ "Cl", "Y" ]
[ 0.75, 0.25 ]
[ 39, 39, 17, 17, 17, 17, 17, 17 ]
8
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_3484" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/9011/MD_1542372139153567972339011.json
null
{"efermi": -3.343959554075156, "id": "MD_1542372139153567972339011", "wf": 5.834881692981554, "hash": "1542372139153567972339011645146502638873374619837529408570303054613833543273571393416017309549977316465692370800367999203346580139113420137894388265281520"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3384489575130482558469775
3384489575130482558469775518888098262913247199803687849546412142872742768514856462626595406163348316100774629108822140423692409159103370366352149090673101
2025-04-16T17:31:20
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-36.221708
[]
[]
null
0.45985
unknown
null
null
null
null
null
null
CO_1088177040449037707375935
10881770404490377073759353693823729092384924810248849691009121403030066705963414476144486122413074172075451025084902517878006442767304694460334101829952160
12087372979317074990792200897700578235144001940989700957341354978191050054478804156384131681346197332016673875820704190594756328817507162632440167303356409
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[ [ 2.37760439479749, -4.7620017073640847e-17, 9.62360258082032 ], [ -5.700886022220841e-16, 1.7266565895225743, 11.71834221082911 ], [ 2.37760439479749, 1.7266565895225743, 11.260544571949824 ], [ -2.0420765280355607e-16, 8.511426963629083e-17, 10.081398667...
[ true, true, true ]
Cl2Cr2S2
ClCrS
ABC
[ "Cl", "Cr", "S" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 24, 24, 16, 16, 17, 17 ]
6
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_2740" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/6269/MD_1076009712778875468066269.json
null
{"efermi": -2.4076573911171364, "id": "MD_1076009712778875468066269", "wf": 6.050944044140946, "hash": "1076009712778875468066269645313705429807064472010693737294509024311340650818457693467406806300520749507950891026095170032860042576280522861597289023863746"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3384282623285467118001379
3384282623285467118001379391407401266658098228013335797124500385329094661095670290530788296396247532090460702794308212508506235394008897619798787412342395
2025-04-17T18:26:41
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-10.347728
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_7138793446252718355906898
7138793446252718355906898481573114157971530591255702319440997050775787640361989192514673228877436849752557406883062544021385237368962480041058645340010293
4358426136601773879650197072918965910828939581836995521540475374099697512786487062960112404041349206751302385811351869677529290916674439237097718459837183
[ [ 3.155683238446529, 5.049702229888392e-19, 0 ], [ -1.2786586429181708e-18, 3.1556833568910836, 0 ], [ -5.322967350226788e-18, 0, 18.917371567773472 ] ]
[ [ -2.6614837626043004e-18, 2.63695215448351e-21, 9.458686051036308 ], [ -1.5270962079440765e-16, 1.5778416784455418, 11.65708360385273 ], [ 1.5778416192232645, 6.2797915684461256e-18, 7.260288127162146 ] ]
[ true, true, true ]
PdTe2
PdTe2
A2B
[ "Pd", "Te" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 46, 52, 52 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1489" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/1999/MD_1188755946752797916311999.json
null
{"efermi": 0.2502167437720041, "id": "MD_1188755946752797916311999", "wf": 4.512075761758187, "hash": "11887559467527979163119992459776232730433724790617227311947854156684179825831143500100447884824224220424830715124925281889288752721363217445471311593261223"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3392799859962074008453403
3392799859962074008453403374571666385155922242632053205026479548541856796172001639395035333431454892790968040134365502949803813664957937836175040670633269
2025-04-16T17:24:20
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-9.618335
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1820532573302181497530996
1820532573302181497530996069506281033271950334307479472942025931212223369646633706340614044959428631089951287118908144394260366005371547162216639251055459
10463951715764712103854591109596974829123442946496216867079494610277666558147567955084331853530353955091775378919936509957948941665878388752257223375849995
[ [ 3.614133948048849, -9.229147975779428e-21, 0 ], [ -1.1292095407776682e-18, 3.6141339501663086, 0 ], [ -1.845126660889643e-18, 0, 18.535533905932738 ] ]
[ [ -9.225633302914682e-19, -6.60814947850238e-17, 9.267766950178869 ], [ 5.3691009799788674e-17, 1.8070669750831543, 11.40325590785356 ], [ 1.8070669740244245, 6.246990803426378e-18, 7.132277998884024 ] ]
[ true, true, true ]
BiCl2
BiCl2
A2B
[ "Bi", "Cl" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 83, 17, 17 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1802" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/6293/MD_3999186912561309723486293.json
null
{"efermi": -3.09136503167986, "id": "MD_3999186912561309723486293", "wf": 6.630576702522556, "hash": "3999186912561309723486293240760979328107976636308356049266229174039054457532835160249821495693981624236489339924023800623890026090232132556575855284830968"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3392595107731360114745682
3392595107731360114745682828868293405831529739585172643654275015280453209478998871679427399981817001030015854594470411084763231572237262934505504438778528
2025-04-16T16:33:14
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-26.581998
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1337122142170826882247285
13371221421708268822472857476427380260392472163225736974722158052748359364527757024354932898107404741263842810433862864919210171302729311486433162381988746
12360083003266235614306383154448319197658555005619639251499730520313758897021717245314453357001526378700548052398921841546076240644460990327493151472030034
[ [ 3.745809646081069, 1.3971572463392059e-18, 0 ], [ -9.135368136352462e-16, 6.529217338408108, 0 ], [ 5.201913447252929e-18, 0, 18.88903155976719 ] ]
[ [ -1.52950493449635e-17, 0.5740626827133424, 9.582002652757033 ], [ 1.8729048230405345, 1.1623181099849418, 11.634615731870447 ], [ -9.928573076289181e-17, 2.1022908346657263, 7.254415858387344 ], [ 1.872904823040534, 2.6905462254862202, 9.307028977019835 ...
[ true, true, true ]
I4Ta2
I2Ta
A2B
[ "I", "Ta" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 73, 53, 53, 73, 53, 53 ]
6
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1356" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/9324/MD_8001448543032139030879324.json
null
{"efermi": 1.4610445832480723, "id": "MD_8001448543032139030879324", "wf": 2.814851715899045, "hash": "800144854303213903087932466113214249815091928351517239466647606978091571826749150628640770632152804844681874642265498341496709373943856951030461199803885"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3395023764471913416542275
3395023764471913416542275410959125586085376209687191476599292687570945548896099670074057888964271079166485965334052793071885053575249404142364609716819289
2025-04-16T17:21:01
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-21.743325
[]
[]
null
0.270664
unknown
null
null
null
null
null
null
CO_9302477711633712182534835
9302477711633712182534835013355001586651667715454849628409981304330794893425651009349555490767259551909938272753361618688348735879294790176646553457344831
9366543400198110239340401632460234129947028206624256077717630577992764036421179308906885655423239858388099674461121582915616023648319817179642630802478086
[ [ 4.181710895651064, -1.441710510040223e-19, 0 ], [ -2.090855447825533, 3.624664652791089, 0 ], [ 1.3570913879027556e-15, 2.349514810150973e-15, 22.162984280000003 ] ]
[ [ 2.4760183342516324, 1.856517121951703, 13.03610019345237 ], [ 2.4722704135378972, 1.8596900865666466, 7.564691604476026 ], [ 0.3848647064309741, 0.6479571381713237, 9.126872874581938 ], [ 0.3847364789753492, 0.6516067146829905, 14.598286541422997 ], ...
[ true, true, true ]
Bi2Se3
Bi2Se3
A3B2
[ "Bi", "Se" ]
[ 0.4, 0.6 ]
[ 83, 34, 83, 34, 34 ]
5
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_2630" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/1902/MD_3686511827318432160611902.json
null
{"efermi": -1.079387226840475, "id": "MD_3686511827318432160611902", "wf": 5.833281123613195, "hash": "3686511827318432160611902155952922415909969502943049837084768770709832765621025550715976063921831644567475170711410047353392262730022641654047658096368790"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3395856470034420884044305
3395856470034420884044305817313165243236149492136899207807968557600508102363601985227235947287542743204680508583419393883315789094650639706404047602025783
2025-04-16T21:56:50
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-6.991501
[]
[]
null
0.018839
unknown
null
null
null
null
null
null
CO_1314153807803841583370761
13141538078038415833707615441991985487030622218508561386272952181178585879893588846754766329308786684852540514925403369806103744191294188915017822976887766
2201329634878095890279027178769509400135521516206287862860614387307352361476590014369378729418944122616523412344466658441204766879406932946635037476300517
[ [ 4.111812169869459, 1.840522507189836e-17, 0 ], [ -2.05590608493473, 3.560933794696966, 0 ], [ 1.1099586264072035e-15, 1.9225047352366393e-15, 18.127 ] ]
[ [ -2.055906084934729, 3.5609337946969664, 9.063500858037996 ], [ 2.0559060849347306, 1.1869779315656577, 11.283360831608295 ], [ 4.1905213107766785e-16, 2.3739558631313122, 6.843640654095994 ] ]
[ true, true, true ]
I2Sb
I2Sb
A2B
[ "I", "Sb" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 51, 53, 53 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_2417" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/6166/MD_1245149657511675303376166.json
null
{"efermi": -0.4084549097122166, "id": "MD_1245149657511675303376166", "wf": 4.451669570681857, "hash": "12451496575116753033761663483857572411199943451175457779780186397463411689494943458774757149451899136768058099643237049528367207054672815239933915991921580"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3405220520956476373013390
3405220520956476373013390171419238969847190932750883323053194348034738684967299038598849565056897276860797215820386733802269512056576108980269016114321291
2025-04-16T18:43:26
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-59.986838
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1240784838667045639295346
12407848386670456392953465238091314606307099200365835998090304464186484691385971890268639288649125209925682622074781985421881601915437320412353087282932973
8991921476493177552536400615695732916223881394752588436859961733348117007821064106088386254516880434439540892795947580030201200596338955853826882971568379
[ [ 2.876473737323434, -1.4885031766047048e-20, 0 ], [ -1.4382368686617173, 2.4910993298408566, 0 ], [ 1.8110502838539486e-19, 0, 23.684048316919906 ] ]
[ [ 4.98984729736905e-18, 6.156257157420646e-18, 11.842024773418911 ], [ 1.438236868661717, 0.830366443280286, 14.626491900084766 ], [ 1.438236868661717, 0.830366443280286, 9.05756214433182 ], [ -3.7600768871194e-15, 1.660732886560572, 13.253093542561611 ]...
[ true, true, true ]
C2F2W3
C2F2W3
A3B2C2
[ "C", "F", "W" ]
[ 0.2857142857142857, 0.2857142857142857, 0.42857142857142855 ]
[ 74, 74, 74, 6, 6, 9, 9 ]
7
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_1740" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/0673/MD_3161488652089763175420673.json
null
{"efermi": 2.2558143160688884, "id": "MD_3161488652089763175420673", "wf": 5.790689289551556, "hash": "3161488652089763175420673851392185097357586032960528107770670759906218645016016371886022266152306757423764071782148059948756889264158353481578080697594994"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3409060684604042733470523
3409060684604042733470523471990879507806290258019558748989297043719359871972241162633347746278670910308602836658590983753362412740778285298426183649625043
2025-04-16T18:27:12
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-28.500832
[]
[]
null
1.393226
unknown
null
null
null
null
null
null
CO_1122090077087448448259655
11220900770874484482596550664561413224806619137489451557086877674274572023567121635939549788016284336191973073689346163066291471813633124726810492416999902
12138355472508695380040730773866378301145806632795312498387134708469148481059404182773232986769953916528853618085390024947666401068080903514911292665549147
[ [ 5.376598056271006, 1.191187998275922e-17, 0 ], [ 2.8765125066484994e-18, 3.984076634255417, 0 ], [ -7.411020598241296e-17, 0, 21.341805962036666 ] ]
[ [ 2.688299028135502, -1.8452596383466304e-16, 9.624207338546048 ], [ -1.0849690896556455e-16, 1.9920383171277085, 11.71759883100035 ], [ 2.688299028135502, 1.9920383171277085, 11.461046926003833 ], [ 6.823240728723153e-17, -9.518885303378387e-17, 9.8807591...
[ true, true, true ]
I2Sc2Se2
IScSe
ABC
[ "I", "Sc", "Se" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 21, 21, 34, 34, 53, 53 ]
6
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_3178" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/9870/MD_4308561213100483664589870.json
null
{"efermi": -1.2745250940842794, "id": "MD_4308561213100483664589870", "wf": 5.097970605711403, "hash": "4308561213100483664589870847374170678687014903729101641041318133262294384967175011886102934083646025649487856193721309558094571111616162918780985318900016"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3411301566453977564559253
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2025-04-16T16:33:01
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-31.872377
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_3920311348844380133756842
3920311348844380133756842195976956181139810474945733658538034321147510220357789188722376936777414198113224912762371521640902225643369701334931939154883826
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[ true, true, true ]
Cr2I2Se2
CrISe
ABC
[ "Cr", "I", "Se" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 24, 24, 34, 34, 53, 53 ]
6
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_2215" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/1124/MD_8148504988149846216061124.json
null
{"efermi": -1.2783606429861105, "id": "MD_8148504988149846216061124", "wf": 5.281606676178445, "hash": "8148504988149846216061124057135610196186390713884167178697581496490702179890038623681351207662340021317895543235427799641425828834192602208155055559309477"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3417829692134234456789519
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2025-04-16T21:43:16
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-31.383029
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1092335657866674097136493
10923356578666740971364939025969287651778134782611598150137243595426670569883402158000959389129426713700355530700141800312327921295959173339756724755723080
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[ [ -2.1491881349738196e-19, 0, 9.053154775485298 ], [ 1.9448078039834569, 1.944807799516425, 9.053154744179691 ], [ 1.0515333949106235e-19, 1.944807799516425, 7.442003019157874 ], [ 1.9448078039834569, 1.2155415351042555e-19, 10.664306500597444 ] ]
[ true, true, true ]
Nb2S2
NbS
AB
[ "Nb", "S" ]
[ 0.5, 0.5 ]
[ 41, 41, 16, 16 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_192" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/4017/MD_1326734818321787823154017.json
null
{"efermi": -1.5902189162488398, "id": "MD_1326734818321787823154017", "wf": 5.396258901754995, "hash": "13267348183217878231540173746167439175156945533927029093438443463115950003005469322090938458692819369807414326978235381014424680583499389385606962285090265"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3420885993931194832247877
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2025-04-16T20:34:36
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-13.457532
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1025165386609400799569725
10251653866094007995697258358785577853624844434848029023867955804359917551845106612793000541497828287671799279982954128636627045255827436997723347731678398
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[ [ -1.8982461533196825e-18, -8.475540867515767e-17, 7.499999999225251 ], [ 2.815921536673729, 2.815921536673729, 7.49999999922524 ], [ 2.815921536673729, -4.527900822599498e-19, 7.499999999493747 ], [ -2.5084959337395106e-18, 2.815921536673729, 7.4999999994...
[ true, true, true ]
Al2Te2
AlTe
AB
[ "Al", "Te" ]
[ 0.5, 0.5 ]
[ 13, 13, 52, 52 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1129" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/9602/MD_1150237764623551984789602.json
null
{"efermi": -1.5369944999898033, "id": "MD_1150237764623551984789602", "wf": 3.7875256699469615, "hash": "11502377646235519847896021151114343705721366222478142669186748045222517232926622185887257324188854475295912049170460463053378172037594099801060099540122685"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3420289622145497809944644
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2025-04-16T17:26:47
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-27.893607
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_2848262552830073161834686
2848262552830073161834686812193877017766555677988297499762141845347128146198717599267514077693990152518448119034893811722305140107236722930175627458113119
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[ [ -1.2771957164936431e-14, -0.4990931995735982, 9.003477142405355 ], [ -1.3898193321204016e-13, 1.3698070315975102, 11.056729505169296 ], [ 1.5103873741771667, 1.3700244599400524, 7.907791147106901 ], [ 1.0646645061546472e-14, 3.240438265942278, 6.22130097...
[ true, true, true ]
Re2Te2
ReTe
AB
[ "Re", "Te" ]
[ 0.5, 0.5 ]
[ 75, 52, 75, 52 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_842" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/3036/MD_5301681045490574739673036.json
null
{"efermi": 1.9634687397315296, "id": "MD_5301681045490574739673036", "wf": 4.153696245869348, "hash": "530168104549057473967303604711126651890692121577377738388698160637954408747164613005583015696341970917298449384985951239911301991865507476414437323999605"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3421787547072735461977854
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2025-04-16T16:00:34
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-23.71123
[]
[]
null
0.412571
unknown
null
null
null
null
null
null
CO_5440374779886155961661924
5440374779886155961661924616681357399340084876517297257402224448718375666333760759216606658924167840096531630127692805627308449742704639517747460211970030
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[ [ 1.6605900015112207e-17, 0.0006960173707455108, 8.79377801453717 ], [ 1.7503178319626704, 0.9582542310213007, 10.09126607399143 ], [ 2.403584793139367e-16, 2.468175262899656, 7.495243341612624 ], [ 1.7503178319626709, 3.4257433781568145, 8.79271978417891 ...
[ true, true, true ]
Cl4Rh2
Cl2Rh
A2B
[ "Cl", "Rh" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 45, 17, 17, 45, 17, 17 ]
6
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_2708" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/3154/MD_5129142057353417294473154.json
null
{"efermi": -2.0215765286661744, "id": "MD_5129142057353417294473154", "wf": 5.076679434485793, "hash": "5129142057353417294473154569585021053933916831900679155303829541675317233636338790763924152014429458381806515693671741453257810057575406784269667204047578"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3437022441156238330959066
3437022441156238330959066687136577007871674084106196084818146912231614169156316165300413244839993609399735263300851547118415199799651983289272055218663225
2025-04-16T16:45:20
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-7.323839
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_4771266026189360162568950
4771266026189360162568950960611196764395295184832219335476379016142893815008346122263769113676401582030024166071650843884693651567556029818789551250550444
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[ [ 3.416159436250042, 5.899022625464071e-19, 0 ], [ -1.708079718125021, 2.9584808551704627, 0 ], [ -2.7570581125993192e-17, 0, 18.60625805 ] ]
[ [ -1.3676485067989172e-17, -1.1945960305530726e-16, 9.303129022562649 ], [ 1.708079717765902, 0.986160288403769, 10.975894520014041 ], [ 1.708079717765902, 0.986160288403769, 7.630363459122866 ] ]
[ true, true, true ]
AuLi2
AuLi2
A2B
[ "Au", "Li" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 79, 3, 3 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_695" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/7390/MD_8358062509088463654667390.json
null
{"efermi": -0.8296420167525118, "id": "MD_8358062509088463654667390", "wf": 2.7433170749224445, "hash": "8358062509088463654667390234305299653860443553491071179398974383103282722026331706543680184200491743145970613608292259254595080069244083591407933100909182"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3445860776698247887565433
3445860776698247887565433196721503097140164370875912101864876694561322370141974984324011109317241784679914039048490858984511987332333382518245343050956453
2025-04-16T21:23:51
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-15.773837
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1027478751438477748216770
10274787514384777482167703529790058978566844840083032210145783479790565338203726644299496010623300034948700147411145006914684496345544783186218347248966583
8873364686480653818855815369420543885754821207358712233063986787526544067395212010751830521364864515496035236893158080597138987076017497261485908063502526
[ [ 3.7949836215902235, 0, 0 ], [ -1.8974918107951118, 3.2865522232430044, 0 ], [ 0, 0, 18.08387505788897 ] ]
[ [ 0, 8.901417684248458e-19, 9.041937528944942 ], [ 1.8974918107951118, 1.095517407747668, 10.59156953253569 ], [ 1.8974918107951118, 1.095517407747668, 7.4923055253535935 ] ]
[ true, true, true ]
IrTe2
IrTe2
A2B
[ "Ir", "Te" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 77, 52, 52 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_2297" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/7594/MD_1240291884168358197357594.json
null
{"efermi": 0.1320142114019249, "id": "MD_1240291884168358197357594", "wf": 4.08438712252164, "hash": "1240291884168358197357594642017521634393908151447396476783691235521159742882721410768756886163753463999353647291402470286207433391151008559695153168793640"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3445487428547075372153805
3445487428547075372153805264158965609440450466601573887220602382221129407391166378104911221226342036567603617086300212070561605325477520128212067897555754
2025-04-16T19:57:28
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-83.198519
[]
[]
null
1.013771
unknown
null
null
null
null
null
null
CO_2501300101158124940273882
2501300101158124940273882038521123567212318024396625275915700611390577332653040262008533968683229287443707747749141463798880386469658043693902693595377695
1698256700991332538905261311131161250048522121406847716595016111559906751604043891008717591190431927152310726118516430472002375001161906848216395726526044
[ [ 6.248240833396619, 0, 0 ], [ 0, 5.4028339451758205, 0 ], [ 0, 0, 18.09342797335911 ] ]
[ [ 0.0054492130603219155, 0.013063943069531429, 9.046609771630239 ], [ 3.1292673875075465, 0.01288209239584292, 9.047139826646667 ], [ 1.5671958028986739, 2.697998200118223, 9.047014895005299 ], [ 4.691361076832007, 2.69786358713698, 9.047042926292155 ], ...
[ true, true, true ]
Cr2Mo2S8
CrMoS4
A4BC
[ "Cr", "Mo", "S" ]
[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]
[ 24, 24, 42, 42, 16, 16, 16, 16, 16, 16, 16, 16 ]
12
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_3023" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/3722/MD_1042657247685639842923722.json
null
{"efermi": -0.9594143775083084, "id": "MD_1042657247685639842923722", "wf": 5.353202111267603, "hash": "10426572476856398429237220970762680257133811710283104498193424660930255688372977479660971367878710039362689178448200188618802279989651125456971674164638340"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3457052896702969679720748
3457052896702969679720748397304504388261473302269745174989787904996635172406006187852472537333723697544200335465089803823588065577036089291129284968516422
2025-04-16T18:08:08
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-16.546675
[]
[]
null
0.17352
unknown
null
null
null
null
null
null
CO_7924959801670052545800311
7924959801670052545800311462351292399217534237434933883000877014528068611293108079110883644052068438004260746444442607658488302546617191923689363342508645
6420362840886994200024884915485984718443233760053490167321952829158270503797361149885966006719300698564718289414705513084985457764907954865124866858075224
[ [ 3.1260719755466497, -2.5460669183826833e-17, 0 ], [ -2.8544215062878422e-18, 6.0674041027804595, 0 ], [ 5.466601851434653e-16, 0, 17.01099356 ] ]
[ [ 2.733303429182558e-16, -0.00032513623057026314, 8.505501646652132 ], [ 1.2999663719720995e-16, 1.9065817825562008, 9.242993164683238 ], [ 1.5630359897180637, 3.0333794531981915, 8.505493192403275 ], [ 2.711360166936342e-16, 4.160178158488785, 7.767994026...
[ true, true, true ]
Au2O2
AuO
AB
[ "Au", "O" ]
[ 0.5, 0.5 ]
[ 79, 8, 79, 8 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_2575" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/3454/MD_1250173468765261710243454.json
null
{"efermi": -3.178438986467383, "id": "MD_1250173468765261710243454", "wf": 5.315216868830335, "hash": "12501734687652617102434540410595981557322942226819027039047972742086310341659297505580901895784846125735251038776909114108565387871614058208768686623664079"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3430483688203313269390937
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2025-04-16T21:37:22
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-14.526423
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_5436674904716299469789660
5436674904716299469789660988830614346856638157574491080529625801383850985310186694777602738259471350929181607354939232361326910976213621751826765466390101
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[ [ -2.5099950814851094e-18, 2.2249655664276556e-16, 9.808816758379738 ], [ 1.7723131381350261, 1.0232454673905687, 11.603471844268375 ], [ -5.692493959816033e-17, 2.0464909347811373, 7.837783626315117 ] ]
[ true, true, true ]
BrINb
BrINb
ABC
[ "Br", "I", "Nb" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 41, 35, 53 ]
3
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_937" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/8971/MD_3901779954222425189168971.json
null
{"efermi": 0.501761328052324, "id": "MD_3901779954222425189168971", "wf": 3.6774960495359386, "hash": "3901779954222425189168971556789900663329834680976505391495146283934208254077635494296812128077045895077044864712626741416780091382120845324930536288361361"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3460282904666134551332191
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2025-04-16T20:32:45
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-18.072814
[]
[]
null
0.118225
unknown
null
null
null
null
null
null
CO_2823059608893750824745557
2823059608893750824745557705613451230031895331499871150123118849029483962657234191695782934929154677698293317028373650614908285563029612670479866209850632
9938867768741187129474151970193291479545150103559316903853817073814501103811761910138325082304353984483852655183637376660198415694215883534717506923893787
[ [ 4.25033026357867, -2.679870726964099e-18, 0 ], [ -2.125165131789335, 3.680893982734343, 0 ], [ 1.1070807064292072e-15, 1.917520031614265e-15, 18.08 ] ]
[ [ 4.554422912184713e-16, 1.3359711498032495e-15, 8.743461009279391 ], [ 3.7124056217363604e-9, 2.4539293218228955, 9.336540894556915 ], [ 4.295648765427331e-16, 7.384312692781067e-16, 6.962554303700682 ], [ 3.7124057307854475e-9, 2.453929321822896, 11.1174...
[ true, true, true ]
F2Ge2
FGe
AB
[ "F", "Ge" ]
[ 0.5, 0.5 ]
[ 32, 32, 9, 9 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_2534" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/7561/MD_2948028627197032411827561.json
null
{"efermi": -4.4688584319318405, "id": "MD_2948028627197032411827561", "wf": 7.127441145949911, "hash": "2948028627197032411827561490399797138345652285861920248300643475629650037375395040586717898527950657528859709044066025456138725292780626933543567266896995"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3459519911262494633203200
3459519911262494633203200440504344809501185642918921177429568424593039012227815128300608409613271625470593402224433551465726677490547864938852762230250557
2025-04-16T18:47:30
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-13.472592
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_6207755726617270641928465
6207755726617270641928465471651051523916105690624965967888049760172628018344241188317184594361761013012447242223443895665164731175260805946330614383609626
12428466493792326675008480782896153515815291005509938360858478408389770766158933472641152971720198917956870776378995341256907978806694949191003500279849755
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[ [ 6.756035584466251e-18, -2.3090387891159703e-16, 9.871431835067046 ], [ 1.7602797044306313, 1.01629796120206, 11.599671665895723 ], [ -5.299108991384412e-17, 2.03259592240412, 7.778925965448683 ] ]
[ true, true, true ]
ClHfI
ClHfI
ABC
[ "Cl", "Hf", "I" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 72, 17, 53 ]
3
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_449" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/5072/MD_4343168481208674263875072.json
null
{"efermi": 0.5675703133469548, "id": "MD_4343168481208674263875072", "wf": 3.649957065641497, "hash": "434316848120867426387507278340462121984677981820589702810935417097299009370045854819957194864278406398824000071587948983108120035721731412345094709021775"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3465096891925963595554891
3465096891925963595554891569018386839089055023439742022983757351672792946660234481477670897091221546420343287784508122842819114703156088563612046378793964
2025-04-17T17:56:16
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-34.372709
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1130811886789002217021788
11308118867890022170217886608663488899588245828631084354154025826573272216193510438942389461041569799501745899339325572747609454069769818073542296475661683
13012431398085597261926285482810056416458219372177209384591054999704411287904788513502086027395163160828535263974324756159318511114175428057402901833425760
[ [ 3.6256701975273535, -6.783423019642266e-19, 0 ], [ 2.226866124102555e-16, 3.6256701975273535, 0 ], [ 1.1619463914722134e-15, 1.1619463914722134e-15, 18.976024634714364 ] ]
[ [ 0.04697800511958569, 0.04697800511958533, 8.17893748570774 ], [ 1.8578370822260717, 1.8578370822260715, 7.511344874421012 ], [ 1.8606141465797728, 1.8606141465797725, 10.797087201453527 ], [ 1.8600387401520526, 0.04755645559069636, 9.488012158804919 ],...
[ true, true, true ]
Co2Li2P2
CoLiP
ABC
[ "Co", "Li", "P" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 15, 3, 15, 27, 27, 3 ]
6
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_1721" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/2640/MD_9845882167309031658022640.json
null
{"efermi": 0.45168206944806844, "id": "MD_9845882167309031658022640", "wf": 2.7019192025015455, "hash": "9845882167309031658022640538542849518410945484867209606528205434342951053571210478821460999222330686853508910639045380995361742311608416957247494014127175"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3463511463564085357764147
3463511463564085357764147649986980301524596863148323096456148885123866265680619872483869708463981925674531241780979037419687200308216730576335698418364700
2025-04-16T17:08:25
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-9.015161
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1009332281383646689729397
10093322813836466897293975246088007213840992518802757019180091785908178505897208598713031414664013603585319169209286688019639952295661857298222078747581728
10080942419407638831312989864671190220019093637903702140893415993368780810652511264670748097379091940217580584209598535992877635334853385309309059920173065
[ [ 4.085937608042467, -1.87128174620878e-21, 0 ], [ -2.042968804021234, 3.5385257668430006, 0 ], [ -3.867356633294279e-20, 0, 18.072828775846013 ] ]
[ [ -1.9336799200744973e-20, -1.7046403128964588e-17, 9.036414387616539 ], [ 2.042968804021233, 1.1795085889476666, 10.578600993699897 ], [ -5.777847767441304e-16, 2.3590171778953333, 7.494227782256257 ] ]
[ true, true, true ]
I2Pt
I2Pt
A2B
[ "I", "Pt" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 78, 53, 53 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_392" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/2341/MD_1227808021760053332802341.json
null
{"efermi": -0.7800643752205301, "id": "MD_1227808021760053332802341", "wf": 4.467677270728636, "hash": "12278080217600533328023410687486065582117233331738150033782918874890860789407321606526953522153525785053641809048051771099813670671176176175822405337139780"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3451238196875815928468440
345123819687581592846844099586476284901954864092755287914179393837637158132629065502302223872058120970586623095144497396520145996775434093477050713715885
2025-04-16T17:59:02
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-13.972894
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_7251153992111014447707841
7251153992111014447707841371411567742502959801347505465929447602128642873067181374731096041889183225837122164952362596151788232966125724848591366651237653
8832150977801540804860081615866213650152773287541380050601805657651514318523471970861532625925189036403010216528003391156157720093807100265959685960997017
[ [ 3.5808497384957407, -8.312991838853742e-21, 0 ], [ -1.790424869247871, 3.101106840672175, 0 ], [ 0, 0, 18.090235390491138 ] ]
[ [ -6.055714612848981e-19, 1.3331805524089718e-17, 9.045117695245564 ], [ 1.7904248692478697, 1.033702280224058, 10.590235390491138 ], [ -4.696278961600809e-16, 2.067404560448116, 7.5 ] ]
[ true, true, true ]
Cl2Sc
Cl2Sc
A2B
[ "Cl", "Sc" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 21, 17, 17 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_400" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/8003/MD_4526628579822894638028003.json
null
{"efermi": -0.2901928727437947, "id": "MD_4526628579822894638028003", "wf": 3.5802417463423444, "hash": "4526628579822894638028003523346505598796216515274442769512518779330769424801302856625192959611443275001433904908301461050176893684174359159279351309293080"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3464587452713746230539155
3464587452713746230539155117774349098990937257960471343641287933664830735571564875171035123914856694289344338228630764803310292594161718098147964761178208
2025-04-16T16:56:16
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-13.29795
[]
[]
null
1.156705
unknown
null
null
null
null
null
null
CO_5112526856099393493141455
5112526856099393493141455446542145547748802904098565864134861686356402436319692072605813288053823079506572733879562414236508783275640100155723647316970114
9047341114922360332507149714709223998188074439768697123245765058622829116533330170509109556761412353969278259701539800820369806836471073411844518241845383
[ [ 3.8281817651086367, 6.115572133928681e-19, 0 ], [ -1.9140908825543188, 3.3153026588884322, 0 ], [ 0, 0, 17.525490098955594 ] ]
[ [ 1.1385946948136953e-18, -1.7694882780730849e-19, 8.7627450494778 ], [ 1.9140908825543193, 1.1051008862961436, 10.025490098955594 ], [ 6.158607705488023e-16, 2.210201772592287, 7.5 ] ]
[ true, true, true ]
Br2Os
Br2Os
A2B
[ "Br", "Os" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 76, 35, 35 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_3079" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/1618/MD_4948524994893292658811618.json
null
{"efermi": -0.2788797709825744, "id": "MD_4948524994893292658811618", "wf": 3.66770455908867, "hash": "494852499489329265881161858843064623336254123150629311232437292179632927647403126244900440607135338414604526525968455906743548831955819045816678277379198"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3474081533846897194169222
3474081533846897194169222674572601427642767433247047239094893952839196354259742970908339292530527765277018158486470855537870062576530264845014183427906675
2025-04-16T20:58:52
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-25.365931
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_3177522355267470528310185
3177522355267470528310185853623502944030954887845914805215482670796711150532390074059273384279891923959754906103089721049376183792386046667925245529312486
9326436083468046629486137269117906048944451994153123699008697919181907527847203630426713078784951038908419485109802392351457119500795853509633365379746217
[ [ 3.9519023607467925, -2.1642055086263042e-20, 0 ], [ -1.9301242068326602e-19, 3.951902362749363, 0 ], [ -9.676202630237267e-20, 0, 18.013928579999998 ] ]
[ [ -4.838101305426058e-20, 0, 9.006964271955589 ], [ 1.9759511818480855, 1.9759511828493708, 9.006964318537287 ], [ 7.839215236543412e-19, 1.9759511828493708, 7.5066267045272195 ], [ 1.9759511818480855, -8.882264392241596e-19, 10.507301883759556 ] ]
[ true, true, true ]
Ir2Se2
IrSe
AB
[ "Ir", "Se" ]
[ 0.5, 0.5 ]
[ 77, 77, 34, 34 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1774" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/0578/MD_5829750804029524346850578.json
null
{"efermi": -0.028541393576764884, "id": "MD_5829750804029524346850578", "wf": 3.7444919842045694, "hash": "5829750804029524346850578656536763500820858756529787268774185810481610418136783692874351303418134934003733400186233147798256990120074514470986726465903759"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3486651378594078713283272
3486651378594078713283272273116765900786419432417531789570579962809185748497731051662097419738121553573341234837518954456334159066958669248358197365222778
2025-04-16T19:05:49
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-8.2351
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_8607200854732083379860447
8607200854732083379860447936191909540127192877630204910513971137959575748654034808629079940606496536341035213225452778979284901678372409721589817264067339
11966130328974415365195169721328334846177904712538520692236357052584007807582826424918696719645179723482452838883324464974102032480908905818594749102693509
[ [ 2.985125319446087, 3.6261875932721333e-19, 0 ], [ 2.728669627850995e-18, 2.9880202525594686, 0 ], [ -1.156229004192166e-18, 0, 19.567909806465096 ] ]
[ [ -5.781074079476283e-19, 9.770282880974783e-17, 9.783822136481444 ], [ -1.505978162113127e-16, 1.4940101262797343, 12.547372389660067 ], [ 1.4925626597230435, 8.987069312916608e-18, 7.020118795460923 ] ]
[ true, true, true ]
KSe2
KSe2
A2B
[ "K", "Se" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 19, 34, 34 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_878" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/5820/MD_1297198314391515522565820.json
null
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{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3484493667189228799114274
3484493667189228799114274997654623157393667032834496129015698779657544585827829157441802020742062974295466188191803861197452118821279996630966601343099431
2025-04-16T17:47:31
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-38.602835
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_2725873258286315448164901
2725873258286315448164901194169183838366656644156832657363802851895801571532649869898704826114494303513457143897379254621457125825072453478613764688066323
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[ [ 3.0736874139991226, 1.7745942558771572, 9.09507122377434 ], [ -3.6971337364721836e-15, 3.5491885117543145, 9.095087682884643 ], [ 2.2435071699232214, 0.000003119917303794273, 7.487339731387575 ], [ 1.9519365309651502, 3.380847004946785, 7.487339731387575...
[ true, true, true ]
Cl6Hf2
Cl3Hf
A3B
[ "Cl", "Hf" ]
[ 0.75, 0.25 ]
[ 72, 72, 17, 17, 17, 17, 17, 17 ]
8
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1233" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/4284/MD_6776971267000677448894284.json
null
{"efermi": -0.934094810327375, "id": "MD_6776971267000677448894284", "wf": 4.1618481163395575, "hash": "6776971267000677448894284478849567000459909778355375169008902384475230360356134755023262815320170068738569150751480769245705012887235637541216368622845182"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3485185541316469359206257
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2025-04-16T17:26:50
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-13.646083
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_4025941916271042716975236
4025941916271042716975236711712040589698971250331815996723733356387150827476578113650379684750732222709718344250240723472961891221185081783100748980955035
3511639391395772082840732273396046929855554015072634157916885440926263944698930330194821583329997660013084566254837771317414684015408057620494462998939668
[ [ 2.764572895863412, 4.728324543782713e-19, 0 ], [ -1.382286447931706, 2.3941903584316284, 0 ], [ -5.99719661471643e-18, 5.005725069464912e-38, 18.961419829999997 ] ]
[ [ -2.994739916471776e-18, 4.076763711921281e-16, 9.480661825230204 ], [ 1.3822864470955913, 0.7980634564842082, 11.809475427678162 ], [ 1.3822864470955913, 0.7980634564842082, 7.152345604296159 ] ]
[ true, true, true ]
Li2W
Li2W
A2B
[ "Li", "W" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 74, 3, 3 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1679" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/8433/MD_1243933044484022502388433.json
null
{"efermi": -0.03222278930332921, "id": "MD_1243933044484022502388433", "wf": 3.6148146647253805, "hash": "12439330444840225023884339289949083711405001400481481565459674644456074970855223199615422388478407413942318715272472265043042237381657926820596956535221905"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3501191915213980127270876
3501191915213980127270876035408967547462466278107551975562332315297406187691413853679024091538570544566455709724028813000495124435440115828018470575195855
2025-04-16T16:07:26
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-29.495174
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_3070080362388646190027765
3070080362388646190027765405052887064277822646912670153845112048624637368285767003119424484292574837551422815970954207897250974962293312419743907574101846
6159966262224187945692443150069704294750881663284438196305396094895460229891049504916498347407098509014881455126782459086901410620474734831122520291072
[ [ 3.7303995114344857, 1.6984525109350726e-16, 0 ], [ -2.611075814445567e-17, 3.8122791450129516, 0 ], [ 1.8407279541568642e-16, 0, 17.80742666 ] ]
[ [ 9.141574858655258e-17, 0.025936390488544805, 8.903740535051405 ], [ 1.4127698162907134e-15, 1.9468681513665633, 10.756573731379529 ], [ 1.8651997616238551, 1.7962148084719263, 8.903271167157234 ], [ 4.310227063440213e-17, 1.9485897603962585, 7.0511421218...
[ true, true, true ]
Se2W2
SeW
AB
[ "Se", "W" ]
[ 0.5, 0.5 ]
[ 74, 34, 74, 34 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_2276" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/4816/MD_7347556704303833503324816.json
null
{"efermi": 0.1993379078636733, "id": "MD_7347556704303833503324816", "wf": 4.248797389711228, "hash": "7347556704303833503324816381617063202403591284107702405710969422433391485649319543306687272224139818125304454317894247618780769793691204079281548622991612"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3501748729222043356865718
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2025-04-16T20:04:52
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-12.692817
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_4757849356922717544038286
4757849356922717544038286331939527094235523899657783061805922937748330030231739933459082466868720350654850161071009857788211049393148233533212925420169799
6262932468190970635518384321776998993030100471079344033240272545659971537905702145524174317484733829697129643529980330206531798222300013096569393599303572
[ [ 3.8723603087565994, 5.900328484523159e-17, 0 ], [ 4.834987262708743e-16, 4.236882902954914, 0 ], [ -7.876725449886928e-16, 0, 21.341805962036666 ] ]
[ [ 1.936180154378299, 8.978910608287379e-15, 8.217071260530483 ], [ 1.915600255930174e-14, 2.118441451477457, 13.125103492310197 ], [ 1.936180154378299, 2.118441451477457, 11.129139073780195 ], [ 2.111618492794117e-15, -9.475631658341562e-15, 10.21206153494...
[ true, true, true ]
Br2Hg2Se2
BrHgSe
ABC
[ "Br", "Hg", "Se" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 80, 80, 34, 34, 35, 35 ]
6
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_1249" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/4263/MD_1273393020565051956124263.json
null
{"efermi": -1.2626852966383022, "id": "MD_1273393020565051956124263", "wf": 5.975903195923934, "hash": "12733930205650519561242636562879683163252101428611784375980786000235081542029908813584666701312899227650261534525336178350503731498238456977680794594582966"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3478312111391668115028243
3478312111391668115028243283634877687857234096509853789402042907625910196252047952547031379835475348166220015919009126344684293045604886067960955560562802
2025-04-16T20:18:09
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-57.630763
[]
[]
null
0.006136
unknown
null
null
null
null
null
null
CO_1160975365309504278983863
11609753653095042789838632832530814838605523505337102661320920942215056207705759340792684488259601230277693845586701824130056429014112556222196326358143618
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[ [ 7.235418016504355, -2.1816061427397938e-20, 0 ], [ -3.6177090082521763, 6.339754223237135, 0 ], [ 6.4910571756832335e-21, 0, 18.927076814684476 ] ]
[ [ 0.005068652042061158, -0.006259966035853651, 9.448407766541479 ], [ 1.7961681989898284, 1.0680013613394281, 10.930017424955492 ], [ 1.81636195626796, 1.0516060686367483, 7.483657947827315 ], [ -1.8037858621316138, 3.1636171473333885, 9.478668975471125 ...
[ true, true, true ]
I4Se4Ti4
ISeTi
ABC
[ "I", "Se", "Ti" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 22, 34, 53, 22, 53, 34, 22, 53, 34, 22, 34, 53 ]
12
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_2396" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/2295/MD_1151206890845184045972295.json
null
{"efermi": -0.49809211435775336, "id": "MD_1151206890845184045972295", "wf": 4.353964534148034, "hash": "11512068908451840459722953656083038568720207498355450585106078219213490234269174142788937334619594545978527327927637024024023699561052097437244248479373257"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3479796862700805642765444
3479796862700805642765444439051871829241075196103584998379519846154626304833671908178164493095988558074768309266794576970246495224436333936074766696058556
2025-04-16T20:22:20
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-14.628724
[]
[]
null
1.321233
unknown
null
null
null
null
null
null
CO_8508498496730052095005775
8508498496730052095005775535329418897041245002683387566985694939704605838346654906670211796453636778126393137663410182179173640084940465418379690375830841
8374773974669161174267203031598971673834729877347943245224742043421990887143408145657122380213764123638389148421027004185942768740355363539577144008677717
[ [ 4.084707126435653, 0, 0 ], [ -2.0423535632178265, 3.53746013851261, 0 ], [ 0, 0, 20.355727981978042 ] ]
[ [ 0.00007237190362937612, 2.3587275051294414, 11.585312232859106 ], [ 2.042434252840019, 1.179214473845727, 7.5 ], [ -0.00008067663451340278, 0.00020256709824570415, 12.855727981978042 ], [ -0.00007236181683286228, 2.3589406698469144, 8.770407964688113 ]...
[ true, true, true ]
In2Se2
InSe
AB
[ "In", "Se" ]
[ 0.5, 0.5 ]
[ 49, 34, 34, 49 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_3149" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/1633/MD_8312321429723874341311633.json
null
{"efermi": -1.2780991339177215, "id": "MD_8312321429723874341311633", "wf": 5.233530013320683, "hash": "8312321429723874341311633475963123309571127806164638466916543507029435206509830108310235746623307574763078876448288812856595885507959130922150016134742201"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3479837663230311930649449
3479837663230311930649449687021179474716058394584197511539807411336697302686923637305643780529466626910317173364395597387428817579029624105552336614691076
2025-04-16T18:36:02
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-14.871776
[]
[]
null
0.03559
unknown
null
null
null
null
null
null
CO_7685991924126201507339346
7685991924126201507339346518414913647438158169630448355893525294088153766724129276337350166788071371280523699250172779276269713938989701417964354854548593
8753029050441063785264491077558916334349666404336939304029189832054291953040916003827083527234683784306391937434664136054451389183844156622335040936763187
[ [ 3.7367798434528083, 0, 0 ], [ -1.8683899217264042, 3.2361462727797696, 0 ], [ 0, 0, 18.566975638540967 ] ]
[ [ 0, 4.133642432549074e-18, 9.28348781926561 ], [ 1.8683899217264042, 1.0787154242599233, 11.072018007630817 ], [ 1.8683899217264042, 1.0787154242599233, 7.494957630904714 ] ]
[ true, true, true ]
Te2Ti
Te2Ti
A2B
[ "Te", "Ti" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 22, 52, 52 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_2452" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/3220/MD_1139761365246072078293220.json
null
{"efermi": -0.9998843544126965, "id": "MD_1139761365246072078293220", "wf": 5.15015808787692, "hash": "11397613652460720782932202003267702441819751432840430002674822426632386998226824209871249617667286365727429010033797074004422073448265054780348950363424612"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3494167525894813305821936
349416752589481330582193639268459559175785646604081045916439227386969643106284876840792693220910082693869239321010690564551983733136890422196923448520265
2025-04-16T18:29:13
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-5.533129
[]
[]
null
1.981669
unknown
null
null
null
null
null
null
CO_1200659211453283957162364
12006592114532839571623647147012716775592704568440174178652214388503120078163830284021103174300292742525042758579543880075086914618737569373869991939725503
6566426805584420180522599758262726897139006115004544101056292312242140345604215415431858782022644343581757736610324344099342819643235327162219515149444535
[ [ 4.143235406133898, 2.3517934906640548e-20, 0 ], [ -2.0716177030669494, 3.5881471155710916, 0 ], [ 0, 0, 18.1788151522616 ] ]
[ [ -5.88932258774664e-19, 2.1540774899538058e-17, 9.089407576130796 ], [ 2.0716177030669476, 1.1960490385236973, 10.678815152261599 ], [ -6.004448572878885e-16, 2.3920980770473945, 7.5 ] ]
[ true, true, true ]
Br2Hg
Br2Hg
A2B
[ "Br", "Hg" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 80, 35, 35 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_3319" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/2634/MD_1102909800965012867712634.json
null
{"efermi": -3.0230401938205986, "id": "MD_1102909800965012867712634", "wf": 5.915710553101928, "hash": "11029098009650128677126342781668000799418045155778726654239168755035496276257750251875930935952629772072697543734268914122161349008008422674590211410970569"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3491760476153428671535105
349176047615342867153510517727675591661804684610638260845605095950970360292636026807105617623126448207194840567147754722677790841367908334693875203426597
2025-04-16T16:29:45
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-19.984926
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_2507832989908093526562723
2507832989908093526562723147173920860469281412467937545228296280022920990634544717851248993290824298396349625857588813818563455476063124823379601972108368
11117812582036694032032349104195934907682006977557683371415767688271836672634356437014312224008333075075796702396197816939376548164527999157144903207934952
[ [ 4.0340522006851645, 1.3841192670378418e-18, 0 ], [ -2.0170260980382677, 3.495549141638447, 0 ], [ 9.941016895278722e-18, 0, 18.85580293064 ] ]
[ [ 0.00003918566140881828, 0.0002479401794705829, 7.394192199447043 ], [ -0.00003940701785277926, 2.330118125913947, 11.462935316391935 ], [ -0.00020904036050851222, 0.0004969237409313701, 10.26143717653542 ], [ 0.00020900699852768745, 2.329869332510427, 8....
[ true, true, true ]
Pt2Te2
PtTe
AB
[ "Pt", "Te" ]
[ 0.5, 0.5 ]
[ 52, 52, 78, 78 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_350" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/1545/MD_7787662526685586222991545.json
null
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PO_3496612747482146013542167
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2025-04-16T16:07:38
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-10.706555
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1112866253979172878038901
11128662539791728780389010726868883002831022279596640413057908826006103621306205498523419652949222996011536136404051394889657284816270919986785141660738548
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[ true, true, true ]
CSr2
CSr2
A2B
[ "C", "Sr" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 38, 6, 38 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1173" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/2113/MD_2229967194327791105512113.json
null
{"efermi": 0.17749698491396138, "id": "MD_2229967194327791105512113", "wf": 2.2742426339184805, "hash": "2229967194327791105512113743792873623342586639206332295469176181085238838117018262404004166827327050748686836480972852977696794452238321091829735677127520"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3495210489112843192263777
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2025-04-16T20:27:55
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-14.55893
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_9973824400160844227954647
9973824400160844227954647995238235489176709351072482423396173795028552773609265198759943274954213329651190181372740537328101360803903768604256815310326228
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[ [ -4.6209413803522435e-18, -1.8548555679487817e-17, 9.508181825472636 ], [ 4.622092184527973e-17, 1.651871801574237, 11.505344735287103 ], [ 1.6518717802954064, 1.8019855744116116e-18, 7.51101898766109 ] ]
[ true, true, true ]
Br2Nb
Br2Nb
A2B
[ "Br", "Nb" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 41, 35, 35 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_231" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/9008/MD_6467989951215002687109008.json
null
{"efermi": -0.5446516662566875, "id": "MD_6467989951215002687109008", "wf": 4.311562706820008, "hash": "6467989951215002687109008550471402109099666663789877657094406122768377053679635184692980729121837748077011325419257947937084172483816123354571690268890985"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3495317900078494294733746
3495317900078494294733746012844586208739437182745833734835996139575623783471545276686753581981188642944917078842047466838247213223758289109705658337189064
2025-04-16T20:41:25
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-21.748388
[]
[]
null
1.492925
unknown
null
null
null
null
null
null
CO_1409600830480341428693977
1409600830480341428693977829363555485446192833122617652118258990454203854733672170381737201604329904904541447768188310819551698971444457318546489008738198
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[ [ 5.212882903972459, 6.199001959248645e-20, 0 ], [ -4.455673772892299e-18, 3.7930407398517922, 0 ], [ 2.0649994501523888e-19, 0, 21.341805962036666 ] ]
[ [ 2.6064414519862287, 5.152275635196781e-16, 9.637389318834604 ], [ -4.839882022897912e-16, 1.8965203699258961, 11.7044178182611 ], [ 2.6064414519862287, 1.8965203699258961, 11.350839585318552 ], [ 1.4682478744915549e-16, -2.0833925624904837e-17, 9.9909673...
[ true, true, true ]
Al2I2Se2
AlISe
ABC
[ "Al", "I", "Se" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 13, 13, 34, 34, 53, 53 ]
6
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_3209" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/5643/MD_1224215409040232555785643.json
null
{"efermi": -1.0882053659568873, "id": "MD_1224215409040232555785643", "wf": 4.905950178506301, "hash": "12242154090402325557856433354941884883437087234747179144881848215906352937729748203865748240560513086722200489635761059461318534781417933250641544189611877"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3499405089354469647651885
3499405089354469647651885169574217084292204813684285017520260967191054995936328918531694220334034865100217881923872177712187772292943054815383793191069509
2025-04-17T18:26:41
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-28.2222
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_3730647898954567769621893
3730647898954567769621893373837240548771733682411146596609043368911479863027926932103085325816374003949927381906603746745638781477259416575614742067701548
5839791486569749612594976855701344150515482191459521767513614230313680722468524802829078470450727731270441571629775160636889795782581300640045754057147033
[ [ 3.5992710369940566, 8.04825437896469e-19, 0 ], [ 2.716675811359247e-19, 3.5992710063191686, 0 ], [ -3.739416427896529e-18, 0, 17.73678572 ] ]
[ [ -1.8697082106730282e-18, 0, 8.86839284446491 ], [ 1.7996355160352895, 1.7996355006978455, 8.868392870524344 ], [ 6.098286278390647e-20, 1.7996355006978455, 7.639168549997177 ], [ 1.7996355160352895, -6.426418562243918e-19, 10.097617166190933 ] ]
[ true, true, true ]
Fe2S2
FeS
AB
[ "Fe", "S" ]
[ 0.5, 0.5 ]
[ 26, 26, 16, 16 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_28" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/0780/MD_6478830021481442889210780.json
null
{"efermi": -1.5442499587875798, "id": "MD_6478830021481442889210780", "wf": 4.861071473319397, "hash": "6478830021481442889210780486596681443628667518419918905886339559752892899076949272630750462041961440780109624836720386932178328787195526513018570590236503"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3502951798183492079465064
350295179818349207946506444628401440456696236213558748295413182473745063967441916196744633032900830405046927627588355642132466262156654084198917150012105
2025-04-16T17:21:01
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-17.234858
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1122802509456028789707786
11228025094560287897077860052598503247238178458338155256039935654747016972597632938828242094357023640244356433003363020617605602644048688531237079457590562
2833642703755242489100947984600029098449147620908560457621968388156908313152568127566773732398249796308514763713536828176840491207409217897618886753120787
[ [ 3.691379272971508, 1.9955263443951736e-20, 0 ], [ -1.845689636485754, 3.196828225396658, 0 ], [ -2.029137670290512e-19, 0, 18.677324117126275 ] ]
[ [ -1.0145688351447651e-19, 6.151218833057242e-18, 9.338662058563086 ], [ 1.845689636485754, 1.0656094084655525, 11.16343289159157 ], [ 4.301899283327328e-18, 2.131218816931105, 7.513891225534312 ] ]
[ true, true, true ]
TaTe2
TaTe2
A2B
[ "Ta", "Te" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 73, 52, 52 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_2010" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/1557/MD_3771926188061216735931557.json
null
{"efermi": 0.114264757792295, "id": "MD_3771926188061216735931557", "wf": 4.380594031883712, "hash": "3771926188061216735931557740411406593823679117353894846209414418072398213214377046214204614753344573864718873489616736790775860325113156451472210339495752"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3505840463495772558973323
3505840463495772558973323348488077630901884135930696486815651887939087188856947814913705178110139719173105258685530148099962990987824565383146889875835903
2025-04-16T16:34:13
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-22.088677
[]
[]
null
0.478579
unknown
null
null
null
null
null
null
CO_1058045561586217799869226
10580455615862177998692268205566973622077887963611663533108062114827165481594139144223472263995967913920217962103124641214124018855820369003947085922593283
10367658761208207253735520471950009376124099099342160417806513688040393353600534155416877515903244713773940770715117749116286906462922265077032005551759411
[ [ 4.160722540660218, -1.8698236987770776e-17, 0 ], [ -2.0803612703301084, 3.643749881569846, 0 ], [ 1.3570913879027556e-15, 2.3375196961818432e-15, 22.162984280000003 ] ]
[ [ 2.4896720436066335, 1.64760388016786, 12.40894000528536 ], [ 2.661655840666753, 2.108681285356008, 7.967095423868637 ], [ 0.8463960205157196, 0.6968780478609181, 9.753551322773058 ], [ 0.38334665348628, 0.7598226862509962, 14.199076004651953 ], [ ...
[ true, true, true ]
OSb2Te2
OSb2Te2
A2B2C
[ "O", "Sb", "Te" ]
[ 0.2, 0.4, 0.4 ]
[ 51, 52, 51, 52, 8 ]
5
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_2756" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/4694/MD_6985335774351236984204694.json
null
{"efermi": -0.2989740340615761, "id": "MD_6985335774351236984204694", "wf": 4.598993897644689, "hash": "6985335774351236984204694893114313301082595857651788497056832301805962760230784901086143100499996609781903132866523125203780352512645198195554671767169193"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3505109703063127228758404
3505109703063127228758404792875528025827200533644692117642624606077305180879105433971775361818780147939749453783359738192919772492558516045836086778950352
2025-04-16T17:20:39
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-38.119634
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_7010943145739500765992082
7010943145739500765992082186971583709616262994348784713319848599688076495029042612214258469731693640952722799298985737779188837278585049514243247166195558
1429744179512759322529758302786834526895030054112061406034809956178305297593395276824823373106025170864638903082673458060487933127204148833579161295437504
[ [ 3.065115462962728, 1.05214380255333e-18, 0 ], [ -1.532557731481364, 2.6554797535366084, 0 ], [ 1.189777867343092e-15, 2.060363098890783e-15, 19.430547128714363 ] ]
[ [ -0.10397247030752324, 1.5901499589810044, 8.621321242748078 ], [ 1.4286148788970507, 0.7050706861422672, 10.809331789917048 ], [ 1.4284695942729397, 2.4751568456786655, 9.715293674776932 ], [ -0.10388807820874092, 1.5907867719672295, 12.391782447147856 ...
[ true, true, true ]
CS2V2
CS2V2
A2B2C
[ "C", "S", "V" ]
[ 0.2, 0.4, 0.4 ]
[ 23, 23, 6, 16, 16 ]
5
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_257" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/7535/MD_6437559638936049615647535.json
null
{"efermi": 0.39800007208313665, "id": "MD_6437559638936049615647535", "wf": 5.5640743118614635, "hash": "6437559638936049615647535106120524897262722596848905535007793643253770321005029428724957851349466430518904547316337444060983753445142924701765030880287628"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3516098572711009086194705
3516098572711009086194705163976413785859199514592850953967214900442085868097109071249499297586054585621617748752216158426474311341395826679831416099980320
2025-04-16T22:04:30
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-44.978149
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_5767932632239929128374426
5767932632239929128374426559300452058061636802968543502534705410695276044099963084651514874067270215274495566194557919158055396141253569852609274100307895
9356656312496324062710066785249509955228432854704336889989692587891324887148007615002035735947485390085434261076167697453115904869218877836260859697975235
[ [ 4.013242087638926, -9.042751799896638e-19, 0 ], [ -5.583888754204863e-19, 3.2500822064536297, 0 ], [ 1.7133966199834814e-17, 0, 21.341805962036666 ] ]
[ [ 2.0066210438194627, -7.733018772692049e-16, 10.038682103415624 ], [ 3.4559288621073133e-16, 1.6250411032268148, 11.303131446067587 ], [ 2.0066210438194627, 1.6250411032268148, 11.434393802738862 ], [ 6.194350648210317e-17, -2.5015005284082633e-17, 9.9074...
[ true, true, true ]
Br2Mo2N2
BrMoN
ABC
[ "Br", "Mo", "N" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 42, 42, 7, 7, 35, 35 ]
6
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_940" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/1452/MD_1897647438518642715261452.json
null
{"efermi": -0.796311487140738, "id": "MD_1897647438518642715261452", "wf": 5.3331287179290285, "hash": "1897647438518642715261452286591231502737682930472391204796323535742998588601425043614212190504239103448399861971018038550304491365542535441059959033194045"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3534668182225943934811849
3534668182225943934811849850033350530839855838926216329319781001269984450961613659300939874565975930392371112751019964341553532117815644303107420937910458
2025-04-16T17:11:55
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-19.175064
[]
[]
null
2.085253
unknown
null
null
null
null
null
null
CO_6499490588864315279555269
6499490588864315279555269010418725973809102153239510854003846438967681874207070246525528590139271882303607667033224408896926541896296246401477251614426347
9749000304355571906606857913562736311527559113123289670340382412697221426234300202130168510956994819709746884451578747078346579467108714690487888864846032
[ [ 3.584005211768305, 1.9082760849813474e-19, 0 ], [ -1.7920026058841525, 3.1038395606871783, 0 ], [ 0, 0, 19.736528799005836 ] ]
[ [ 1.7920026058841523, 1.034613186895726, 8.5691806254429 ], [ 1.7920026058841523, 1.034613186895726, 11.167348173562955 ], [ -1.141523389400119e-17, 2.069226373791452, 7.5 ], [ -1.0875187870490216e-17, 2.069226373791452, 12.236528799005836 ] ]
[ true, true, true ]
Al2S2
AlS
AB
[ "Al", "S" ]
[ 0.5, 0.5 ]
[ 13, 13, 16, 16 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_3331" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/8929/MD_8519373029393071326598929.json
null
{"efermi": -1.2951188644094667, "id": "MD_8519373029393071326598929", "wf": 5.16380939903685, "hash": "8519373029393071326598929053041750527576049150232186288039685642328882222113190500204738568379855663571656060375659739339002819569921573164494857552887026"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3542204660607444169152725
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2025-04-16T20:35:24
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-29.089774
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1230263452113756770143891
12302634521137567701438911048738897360879782651044242653223088313558554446076997216150967960105722706139055647383220810285642030000886533662773474472629493
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[ [ 1.5525537974897206, 0.8963673529120658, 9.284215236715799 ], [ 1.5525537974897206, 0.8963673529120658, 11.886842936272018 ], [ 1.2948407431938882e-18, 1.7927347058241316, 7.492979301570306 ], [ 1.944292587239849e-17, 1.7927347058241316, 13.67807896361271...
[ true, true, true ]
Se2W2
SeW
AB
[ "Se", "W" ]
[ 0.5, 0.5 ]
[ 74, 74, 34, 34 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1014" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/3636/MD_1323982650843380129923636.json
null
{"efermi": 1.7016856694208051, "id": "MD_1323982650843380129923636", "wf": 4.641537806794599, "hash": "13239826508433801299236368362704590022162577211000519978242941073481119970823296028649200797159140948437057825753144552995931989654409803127835303083329534"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3527178900120393321910914
3527178900120393321910914833332718286670738745249845774820125752204629869752402367354890248805002583187329965433032604577696146228557873447530981148915763
2025-04-16T16:01:29
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-7.416367
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_5208527613091959655981471
5208527613091959655981471818309766515684881237616335096441369910304544657309817485454052286623726902456861090216763531885216331210871869206564838997077864
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[ [ 3.872898606668923, -1.2032498210025215e-19, 0 ], [ -1.9364493033344614, 3.3540285796566436, 0 ], [ 5.3480307809045856e-20, 0, 17.92359234155863 ] ]
[ [ 2.674015375272102e-20, -6.842260568533315e-18, 8.961796139988897 ], [ 1.9364493033344614, 1.1180095265522143, 10.361170618507959 ], [ -1.9517078887238024e-18, 2.2360190531044286, 7.562421674225856 ] ]
[ true, true, true ]
HgS2
HgS2
A2B
[ "Hg", "S" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 80, 16, 16 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1333" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/1840/MD_3999771270711682747671840.json
null
{"efermi": -2.993609322424616, "id": "MD_3999771270711682747671840", "wf": 6.095241649023803, "hash": "3999771270711682747671840348364777291450830344606920934384719416184302539036460407872016957031836663757946860031657998974247854203067999851063334995067404"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3531111322589213939949490
3531111322589213939949490130894058409623666599027304262297818267732801752201203113802847357494141303237366275407964090418804921481654963103564293021090746
2025-04-16T21:30:02
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-63.321276
[]
[]
null
0.189283
unknown
null
null
null
null
null
null
CO_1132750230071322246066118
11327502300713222460661185858878655871927159958556010212442304315818998652763260435157847651557418300056769375663835321676042776907608589112016826122892423
4146573120972331906500509247864662028578282374972598693100623321599205968844381354822715175253737939839596353535860894758011029476803604946723506007518050
[ [ 7.764633465411194, 0, 0 ], [ 0, 6.710826125589804, 0 ], [ 0, 0, 18.76503504359178 ] ]
[ [ 0.006861660709341048, -0.0021288849776836655, 9.375451677696688 ], [ 3.8890313676871306, 0.018996966907180616, 9.381866671408286 ], [ 1.9377981725464861, 3.354157454218249, 9.382311503013884 ], [ 5.841830578922698, 3.3538555727369284, 9.382594868943091 ...
[ true, true, true ]
Te8TiZr3
Te8TiZr3
A8B3C
[ "Te", "Ti", "Zr" ]
[ 0.6666666666666666, 0.08333333333333333, 0.25 ]
[ 22, 40, 40, 40, 52, 52, 52, 52, 52, 52, 52, 52 ]
12
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_2585" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/3020/MD_9948296987626484338673020.json
null
{"efermi": -1.116460638892941, "id": "MD_9948296987626484338673020", "wf": 5.246992757283372, "hash": "9948296987626484338673020661976120626621281927572094072941852469272259141608292762845870197664248699788824897373548887764707148655457722399484896663757383"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3525102428846676511978159
3525102428846676511978159079345748617067792782340251071372249986660691346864205138903663271700595850797761426518211309355653135813551694957278977946579881
2025-04-16T21:13:01
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-19.154311
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_3475670295445692445685026
3475670295445692445685026448006241228412024240972096862747038388562572693596235422263374303130685952096185542832875555744874912316569956539600324006168657
11671442373607472266487658883320062932421530827412331391845711425412225673442378652988066749203616922768658269060662460680297688635230713747755494524819525
[ [ 4.408363572495112, 8.323678178654833e-18, 0 ], [ -2.204181786247556, 3.8177548428986907, 0 ], [ -9.407558729457735e-20, 0, 18.317612140180316 ] ]
[ [ 2.2041817862475557, 1.272584947632897, 7.8479083352278165 ], [ 2.2041817862475557, 1.272584947632897, 10.469703795489796 ], [ 5.0503332351110533e-17, 2.545169895265794, 7.52481508257334 ], [ 1.2905918227630401e-16, 2.545169895265794, 10.792797022970202 ...
[ true, true, true ]
Pt2Te2
PtTe
AB
[ "Pt", "Te" ]
[ 0.5, 0.5 ]
[ 78, 78, 52, 52 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1309" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/5854/MD_1136602508229024935075854.json
null
{"efermi": -0.8292235473795948, "id": "MD_1136602508229024935075854", "wf": 4.72178594782779, "hash": "11366025082290249350758548985463747056880873613422750181335514033175582939538364774585791237026447590025887762699213480399666671667483372125082599767544590"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3515448035996558621149728
351544803599655862114972819402787895104857000425278423670870517191016822233508829943896099948010761357866829994024324000408881544969083080369948744119221
2025-04-16T20:42:07
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-15.260134
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_3798980040516911839376094
3798980040516911839376094924471056153521571565600245682661437429031852808983721654333676140345467425126815235250035070345451388295623473632256623812643730
10717467136536458513364376430256986789459349430524019084365390929987586105064704586441070186400500813828976966483519754275348710110765082007233382530269288
[ [ 4.025930414467156, -2.374810696959761e-19, 0 ], [ -2.0129652049339026, 3.4886912106616137, 0 ], [ -9.500325330476822e-19, 0, 18.85580293064 ] ]
[ [ -0.0001549195640951401, 0.0003519923339424361, 7.695222260557955 ], [ 0.00015498374967151538, 2.325442166634526, 11.161865826028887 ], [ -0.0002618423650757708, 0.0005428255729850951, 10.254996774718828 ], [ 0.000261788858963491, 2.3252513232610714, 8.60...
[ true, true, true ]
Pd2Se2
PdSe
AB
[ "Pd", "Se" ]
[ 0.5, 0.5 ]
[ 34, 34, 46, 46 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1619" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/8037/MD_2755377390076773378408037.json
null
{"efermi": -1.2507320005006188, "id": "MD_2755377390076773378408037", "wf": 4.870755051345672, "hash": "2755377390076773378408037587011289777244383391646019066636731168434733842354838679713178308696813883843811795784670877611106955200074103324488171781665596"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3526083317261984261890414
3526083317261984261890414452550092611798605019132717100503687823556963035347845513401668360386044866835105263640610855303324977557874745917728842728086878
2025-04-16T16:44:56
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-22.028836
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1641588609427657729674677
1641588609427657729674677700106303101588456002674284392598251080684517398352404842960342146767956103306210561479843724117039911594538727222224266115670224
4480514058465563773037164087189816287381253450916863020297738180570349616260647399948684703301008660554017579386595318366922044510329448910753722818342963
[ [ 4.049970617311955, 1.2893945221407653e-18, 0 ], [ -1.1190447571755783e-18, 4.049970623812001, 0 ], [ -1.0232451196438443e-17, 0, 18.23333334 ] ]
[ [ -5.116225572424948e-18, 4.0504517799782773e-19, 9.116666634623236 ], [ 2.0249853086559777, 2.0249853119060006, 9.116666683854275 ], [ -4.273711731964046e-18, 2.0249853119060006, 7.473988214483213 ], [ 2.0249853086559777, 2.0062361008609654e-18, 10.759344...
[ true, true, true ]
Rh2Te2
RhTe
AB
[ "Rh", "Te" ]
[ 0.5, 0.5 ]
[ 45, 45, 52, 52 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_2117" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/8499/MD_3869945780051236533238499.json
null
{"efermi": -0.10375533117440747, "id": "MD_3869945780051236533238499", "wf": 3.802245452023591, "hash": "3869945780051236533238499288373545280126764581809560577825019307338649952540025347411201298249986259343095082087817485287137097265759964318085071868058674"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3541627272995441930645047
3541627272995441930645047472832834847050074812710666051046276807247394356498495176513578912656098230389923085804342967827767560813720483398753987637286555
2025-04-16T18:20:07
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-15.259474
[]
[]
null
1.33462
unknown
null
null
null
null
null
null
CO_1289797773432480117652959
12897977734324801176529597611644748995545934037123023168971444550020867857250736914026622740929102886846807294589178517444750840855504070469559050873743678
2933654087629866151049646428528632947025959123174096265551276075128349433208065287833097962829977043837027190219378984760712194412584381148038368223455588
[ [ 3.5791103187690747, -4.1914937226002954e-18, 0 ], [ -1.7895551573400927, 3.1033546049394363, 0 ], [ -9.459801974827075e-17, 0, 18.85580293064 ] ]
[ [ -0.0020797615711281832, 0.0014866661101080078, 6.65889734367138 ], [ 0.002073041959760859, 2.0674202124386722, 12.19833785329281 ], [ -0.0009670888231648218, 0.0005497169414719209, 11.01678149339415 ], [ 0.0009890640954510893, 2.0683393627236915, 7.84030...
[ true, true, true ]
F2In2
FIn
AB
[ "F", "In" ]
[ 0.5, 0.5 ]
[ 9, 9, 49, 49 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_3152" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/3474/MD_7958413158541059750023474.json
null
{"efermi": -1.6478462996696044, "id": "MD_7958413158541059750023474", "wf": 5.544825629292284, "hash": "7958413158541059750023474093783210128621377187872681330456494742313660990078318228241193092152308976518742067868938003400576005309009692647711034212005554"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3544014949749632411403643
3544014949749632411403643546576279570535648768796996027049042545036715703232896986517437903724063940513500230107645940150193330141109886955705738596359641
2025-04-16T15:43:08
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-11.593694
[]
[]
null
0.04224
unknown
null
null
null
null
null
null
CO_4543787998458865907946721
4543787998458865907946721342822565442375258479458904565072808190319877754230908668237114067741771456939100042981953199930716239710658280534562562048979620
7013262553254577528354942244308693131551868413867416667355039912739137169651345928052620160919975275550918506210419309143417815288734276924473192789010865
[ [ 3.629602799482785, 7.480951844520655e-20, 0 ], [ -1.8148013997413925, 3.1433282299992076, 0 ], [ -3.807185155058974e-18, 0, 18.2269952647966 ] ]
[ [ -1.9735943694190963e-18, -1.975667382762692e-17, 9.11349647783313 ], [ 1.814801399741392, 1.0477760766664024, 10.86565690829337 ], [ 1.814801399741392, 1.0477760766664024, 7.3613398371743335 ] ]
[ true, true, true ]
Br2Os
Br2Os
A2B
[ "Br", "Os" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 76, 35, 35 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_2469" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/1978/MD_1026015976649522702631978.json
null
{"efermi": -0.768075222483449, "id": "MD_1026015976649522702631978", "wf": 4.517008671256378, "hash": "10260159766495227026319786559713656248927301277685780331927813498889003944376179763429443020947169133800903870320516598618491050075054716515806140818975002"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3546661966456780531669026
3546661966456780531669026977817051187479988061066146025141493627861741087693975270900834716598296071434774253388943733642303733150574262838004387855186912
2025-04-16T18:16:44
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-27.760509
[]
[]
null
1.34393
unknown
null
null
null
null
null
null
CO_1116251992143244434937033
11162519921432444349370338722239144155732586491684178632414297618141926631828480404264897106535124765012211857458079787808179815419602416297241006410589071
4108601939202574364878657201793905948366874812114785472989804753121455862381505184458592559295853359716826740155840599177611644588356770117801800338441721
[ [ 6.437494179878033, -9.181686574292147e-19, 0 ], [ -3.2187470899390176, 5.575033496488847, 0 ], [ 0, 0, 17.81668971902228 ] ]
[ [ 3.218747089939016, 1.8583444988296163, 8.90831187000094 ], [ -8.56690894963473e-18, 3.7166889976592326, 8.908377849021342 ], [ 4.156650317456389, 0.000011219555671273897, 7.5 ], [ 1.140431647631062, 1.9752631171451407, 7.5 ], [ -2.078334875148412...
[ true, true, true ]
Br6Rh2
Br3Rh
A3B
[ "Br", "Rh" ]
[ 0.75, 0.25 ]
[ 45, 45, 35, 35, 35, 35, 35, 35 ]
8
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_3157" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/1216/MD_9482373607026611087971216.json
null
{"efermi": -2.3944663655457474, "id": "MD_9482373607026611087971216", "wf": 5.363146822129076, "hash": "94823736070266110879712165063223769684569063397668467833257336461710931279797250560245655858013391843008883146320684481651738938927169049939778592204827"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3548260420868760172054796
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2025-04-16T17:44:41
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-22.484605
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_3929206506012287101094907
3929206506012287101094907654257250757090033038767000949412617968041553255991222098108064503114522560203663437657279969763778029338398885801219751421056585
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[ true, true, true ]
Cl2Fe2
ClFe
AB
[ "Cl", "Fe" ]
[ 0.5, 0.5 ]
[ 17, 17, 26, 26 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_331" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/1505/MD_9449608079046747724951505.json
null
{"efermi": -0.6710361287768087, "id": "MD_9449608079046747724951505", "wf": 4.0136452892280605, "hash": "9449608079046747724951505012109521967022904809031618564602948082907061643243541313672442023960132307099131951574321476757166049390079438432186498060083015"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4006306258993064858342386
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2025-04-17T18:06:06
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-10.933981
[]
[]
null
1.568729
unknown
null
null
null
null
null
null
CO_1045012513570132826068487
10450125135701328260684876280629783480357953191493518153012901385690977100538345621161875991581909428383531856100311672884479603286196019104306610302570544
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[ [ 0.002289728040317014, 0.002600473283042633, 7.785436650843921 ], [ -0.002221888878099079, 2.5486090291147967, 11.07229319256252 ], [ -0.002281323939279134, 0.00476792965114078, 10.762938843176261 ], [ 0.002384981589540815, 2.54642277287763, 8.09348511118...
[ true, true, true ]
Ag2Cl2
AgCl
AB
[ "Ag", "Cl" ]
[ 0.5, 0.5 ]
[ 17, 17, 47, 47 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_3234" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/1680/MD_4892324498636553846631680.json
null
{"efermi": -2.4027685885458476, "id": "MD_4892324498636553846631680", "wf": 5.036211147915406, "hash": "4892324498636553846631680760613765209060619583881444074849404233324208708030552453467988462122869923573010562940251137499949425902942214373105481387557590"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4026421092180410189390328
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2025-04-16T21:09:01
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-20.009072
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1285451079319173211665585
12854510793191732116655858168415744802938447466567766092761554015458222974770731837480634085900954200281795636614059984819379628364278210621718822175692347
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[ [ 3.839966261907359, 2.6930239119295174, 11.398744102138632 ], [ 1.91998313095368, 5.905444945065811e-16, 9.672077723854537 ], [ 1.9199831309536801, 2.693023911929517, 9.571503821168376 ], [ 7.042778093767485e-16, 1.302101170087129e-15, 11.499318118925633 ...
[ true, true, true ]
Ge2I2Se2
GeISe
ABC
[ "Ge", "I", "Se" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 32, 32, 34, 34, 53, 53 ]
6
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_459" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/6736/MD_1946030370296855908836736.json
null
{"efermi": -1.6559371940146246, "id": "MD_1946030370296855908836736", "wf": 5.61687776423664, "hash": "1946030370296855908836736345773682445871001655488136286238136271303049586869617816115229515232339297625019165400691456913585685744417010752784703693422564"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3568369653887186066465213
3568369653887186066465213805334987245614251129713484908928134150479576470791964037965707011111652673937622865130899944661472574520603971886531257361929202
2025-04-16T16:07:30
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-11.3786
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_3133113753858069898062595
3133113753858069898062595019624500609707968619986159186477766103315304063724847016211896666191676139201238154420883232433481647198075209354819778598018397
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[ [ -0.001455519719695428, 0.0007193289488139729, 6.509014893225915 ], [ 0.0015344904499337928, 2.533598695107638, 12.347914570279293 ], [ -0.000541778168771514, 0.000476937707478483, 10.302468811594762 ], [ 0.0004598114901100368, 2.5339379500728487, 8.55470...
[ true, true, true ]
I2Sn2
ISn
AB
[ "I", "Sn" ]
[ 0.5, 0.5 ]
[ 53, 53, 50, 50 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_509" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/2866/MD_1107248397375356492622866.json
null
{"efermi": -0.2599252614688137, "id": "MD_1107248397375356492622866", "wf": 4.633220693262141, "hash": "1107248397375356492622866452200492641054667261295777385106879968094818232478229279616899870967384632511324143890855851545501766821511592037100144447409261"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3566398143938594710383718
3566398143938594710383718667540208521388280856678818606691021766043212238656091547481796662023813388802766106464186731504333392210877547853162913610081349
2025-04-16T21:13:01
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-15.78211
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_6663477313885274162770369
666347731388527416277036984435467708505079341849476098888314098469610957293138638998006149231513903141530288604409782983252172838655198607617330642824832
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[ [ 4.7932325361276435e-18, 5.0660460068945467e-17, 9.585974501253133 ], [ -9.10500921314236e-17, 2.1374235374710326, 11.069908824140468 ], [ 2.1374153798949442, 7.496858836888153e-19, 8.102016971001655 ] ]
[ true, true, true ]
S2Y
S2Y
A2B
[ "S", "Y" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 39, 16, 16 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1517" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/7939/MD_3337761776309192175687939.json
null
{"efermi": -4.509297855755191, "id": "MD_3337761776309192175687939", "wf": 6.880968825958695, "hash": "333776177630919217568793985713060406080962812604285683146252278819139240319864781938374200023976047002582247806979582106779906640798591046749445132240285"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3567765930222258190680059
3567765930222258190680059459088081408105459466581090891101764993264423248566429329425030393760570004401019739226273184951712428914619045953976351581139874
2025-04-16T16:32:30
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-29.642878
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_6909329100019012516547563
6909329100019012516547563361952307789405369183400974399224420221903887362060230042870202356129886758707428037012362176962969855794591249641456055574085986
9329925777241117253899151008395950513646442027150792579350501806252087950916726703932422550525673210031075401872328758463794923771611975916960301155637177
[ [ 4.050485625122626, 4.642676954336613e-19, 0 ], [ -2.0252428102476108, 3.508492801951619, 0 ], [ -1.4228852784322646e-18, 0, 18.85580293064 ] ]
[ [ -0.00007640532485986939, 0.00012021336649185952, 7.53385906251827 ], [ 0.00007637587560682468, 2.338874998223292, 11.323214657907554 ], [ -0.000052561897513296105, 0.00010453747068891317, 10.208777573675833 ], [ 0.000052559768481355844, 2.3388906765668365, ...
[ true, true, true ]
Nb2Se2
NbSe
AB
[ "Nb", "Se" ]
[ 0.5, 0.5 ]
[ 34, 34, 41, 41 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_2262" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/4586/MD_5475943587679304652774586.json
null
{"efermi": 0.13357957744567014, "id": "MD_5475943587679304652774586", "wf": 3.9863793376204173, "hash": "5475943587679304652774586281056175634797268721429504163662583646032141059334458138188470407603448004246703255023473906238709321749551549505801430289893327"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3565475921183036775429464
3565475921183036775429464274605740396657672886252031701466376505811498923754379380366805623626136217751771424221178252304635248117276757200614153403380063
2025-04-17T17:56:16
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-60.725611
[]
[]
null
0.080364
unknown
null
null
null
null
null
null
CO_2829671544087444647063290
282967154408744464706329089094095266293871998979055287151854596196114685946403199829946049746947694686891512480724310242989431506036706103412443103078694
10337270773328893294652566150861251233838808715623601472870153910724095653821336937949347726777259749685871848149765905738918899401643248229247521558090748
[ [ 7.580563102527215, 0, 0 ], [ 0, 6.549010283012654, 0 ], [ 0, 0, 18.646769778850853 ] ]
[ [ 0.014165579901332511, 0.01353495204125094, 9.320624826009501 ], [ 3.7804042003024456, 0.013465831622900326, 9.325990994996916 ], [ 1.8970867688538933, 3.2607496337234787, 9.323834263591731 ], [ 5.6875716365688245, 3.28775041509528, 9.32303841631411 ], ...
[ true, true, true ]
Te8Ti3Zr
Te8Ti3Zr
A8B3C
[ "Te", "Ti", "Zr" ]
[ 0.6666666666666666, 0.25, 0.08333333333333333 ]
[ 22, 22, 22, 40, 52, 52, 52, 52, 52, 52, 52, 52 ]
12
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_2504" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/4995/MD_1010926299671306826204995.json
null
{"efermi": -1.0429694738470994, "id": "MD_1010926299671306826204995", "wf": 5.1807473647961935, "hash": "10109262996713068262049957450478212309633243653571215877631426385683091661482267359776449115826326229233367799247111919804404304873071619029000413756022156"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3565552652301044664452544
3565552652301044664452544533070346975812056065670514404785150727563471761848708451465210250752111960665704996183255035414748555887766130203699398405975083
2025-04-16T17:32:26
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-43.888825
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_6996630603366014638570136
6996630603366014638570136207230822357023300943957202929697416792924592523395422642700745466571521255484528703075941554012369342262722643788545497038014682
4698730143020542908081234637712544918560336044714149590796745569228205922864265553743996864254732369241153364843656584377338190496136817601791879431122917
[ [ 2.970929397911636, -1.131545565690757e-20, 0 ], [ -1.4854646989558182, 2.572900331441484, 0 ], [ -8.76475606991129e-21, 0, 19.406028667384554 ] ]
[ [ 1.3946243026688394e-17, -2.1219652877873447e-19, 9.703044165161845 ], [ 1.4854646989558185, 0.8576334438138279, 11.91379423926886 ], [ 1.4854646989558185, 0.8576334438138279, 7.4922397898451685 ], [ -3.036060582369943e-15, 1.7152668876276558, 10.98322119...
[ true, true, true ]
C2V3
C2V3
A3B2
[ "C", "V" ]
[ 0.4, 0.6 ]
[ 23, 23, 23, 6, 6 ]
5
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_165" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/0901/MD_4537788151242237052170901.json
null
{"efermi": 0.9324591630064705, "id": "MD_4537788151242237052170901", "wf": 4.394605060866192, "hash": "4537788151242237052170901541151213396712273506299272106876120249618032572552612110849675438816154934753467144348843953557004251043068740283922709918491613"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3556953942836772322937849
3556953942836772322937849471873574854098668810011414810232512469985988155444818904368478608190001615342089712068463011562267524598104349483087167174267822
2025-04-16T22:03:29
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-34.557831
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1163299855464573359834034
1163299855464573359834034474360257940811327039418649341849561514524704249794045345881302713216597530953389074207279799853934482986301315666082858267403154
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[ [ 7.4268702746044655, 4.288338148728824, 0 ], [ 7.4268702746044655, -4.288338148728824, 0 ], [ 5.675206360145729e-19, 0, 15 ] ]
[ [ -0.21661455650364306, -1.9750491022544664e-16, 7.499999999999962 ], [ 2.4759199891306465, 4.242140053034225e-17, 7.499999999999943 ], [ 3.821764717778987, 2.3321544237650746, 7.499999999999995 ], [ 3.821764717778987, -2.3321544237650746, 7.49999999999999...
[ true, true, true ]
Bi2Si6
BiSi3
A3B
[ "Bi", "Si" ]
[ 0.25, 0.75 ]
[ 14, 83, 14, 14, 14, 14, 83, 14 ]
8
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_2035" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/0569/MD_2041193317735004250300569.json
null
{"efermi": -2.4008120240756523, "id": "MD_2041193317735004250300569", "wf": 4.505962227026659, "hash": "2041193317735004250300569395733368344856676370586806756952699519411252159350934359476369089804425103754388220249963971043566903582910879968525170932518317"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3554127500565581540059814
3554127500565581540059814099957582895840862956573681078737317238375329293055638882676991336023980566024788069466944446643663304172416068593466223139510293
2025-04-16T17:31:41
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-32.63303
[]
[]
null
0.695191
unknown
null
null
null
null
null
null
CO_1263529456309011252707153
12635294563090112527071536170729091063256870887412663813952595272587545534636813347340377199580901225019169486318772564438567094152830361709764449095152863
6892963047654255928641672244561848521691005402638895308219983502847620960425280992566706584928658813733605951981996876254929072399874815673757127698109434
[ [ 6.015950107153923, 1.150367858177885e-18, 0 ], [ 3.67220294509108e-16, 6.015949455781121, 0 ], [ 1.0784154530791323e-15, 1.0784154530791323e-15, 17.61186088641994 ] ]
[ [ 5.662148308519445, 5.8195849303533, 8.806163969392378 ], [ 5.662484863062719, 2.811418147624697, 8.805603679867712 ], [ 2.654358143419123, 5.819266913318714, 8.805604112049894 ], [ 0.9575962907148015, 4.508196954370848, 7.301309017666062 ], [ 4.3...
[ true, true, true ]
Ag2MoSe4
Ag2MoSe4
A4B2C
[ "Ag", "Mo", "Se" ]
[ 0.2857142857142857, 0.14285714285714285, 0.5714285714285714 ]
[ 42, 47, 47, 34, 34, 34, 34 ]
7
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_2853" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/2639/MD_5322102829008617150682639.json
null
{"efermi": -1.9833334873018793, "id": "MD_5322102829008617150682639", "wf": 4.750152416360441, "hash": "5322102829008617150682639965496130474805294979660420743220615628517284657606321666130403895190200264205438124912339149480156007486214126131538156465595526"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_3558567250769628953348999
3558567250769628953348999606413676766995492578900307871083241556622641744122650725961408009940619538223427544059330071789632132917025104621965885829083211
2025-04-16T17:32:29
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-30.031046
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_9450654368582165607862519
9450654368582165607862519953363510168563422023118735159898105141296589290323270643244037925587114508126101516554328431738831642965564787728062950287113885
515129996474738880192792720141052449918407037224576456695637127252572066631318382407817993255886811431719328316636062571426498061014393670428381292729185
[ [ 2.9310893374307456, -3.375481548824984e-17, 0 ], [ -1.4655446670410879, 2.533237852711333, 0 ], [ -2.880995414310065e-17, 0, 18.85580293064 ] ]
[ [ -0.05509033157314527, 0.03226483132660252, 6.7551842235260215 ], [ 0.055036927250771264, 1.6565974969801838, 12.101877767078427 ], [ 0.0638077060516271, -0.0382034333436331, 10.666057865492267 ], [ -0.06383943670102722, 1.7270487097998544, 8.190965527701...
[ true, true, true ]
F2Ta2
FTa
AB
[ "F", "Ta" ]
[ 0.5, 0.5 ]
[ 9, 9, 73, 73 ]
4
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1295" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/4708/MD_7925347654231101799294708.json
null
{"efermi": 1.4278485885163885, "id": "MD_7925347654231101799294708", "wf": 4.134706964327789, "hash": "792534765423110179929470898051106454392930322560085389263960495460626856371971754573426742652113779032178407795824099597596914981257205482018007573794659"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4010391539286388348636501
4010391539286388348636501041494337285580282751513074956294393421801407706610834642741016922453896538303792545297973467294902328588598679592953302913449686
2025-04-16T16:30:05
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-75.951743
[]
[]
null
0.758621
unknown
null
null
null
null
null
null
CO_4827841026356816825469942
4827841026356816825469942836728433420252995495097772017478072425246231956069926187305978688629198947777302785818629287870186816889489699260251475225290364
5397929014733934035867196174974025477763931650477693921608514401705834761908311574304849725488337694279353683828370238980842219264653000344668283517658357
[ [ 6.553247441230553, 0, 0 ], [ 0, 5.672890699703641, 0 ], [ 0, 0, 18.305807214876243 ] ]
[ [ 0.005987958160562879, 0.01161755631934819, 9.15196600945027 ], [ 3.2824596714505963, 0.011453445741458216, 9.151874770346645 ], [ 1.6434961905039567, 2.8345225124586437, 9.153221247726771 ], [ 4.920185061758898, 2.8346539639835022, 9.15327124284249 ], ...
[ true, true, true ]
Cr2Se8W2
CrSe4W
A4BC
[ "Cr", "Se", "W" ]
[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]
[ 24, 24, 74, 74, 34, 34, 34, 34, 34, 34, 34, 34 ]
12
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_2885" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/8964/MD_1224592344237476655388964.json
null
{"efermi": -0.21284006724915486, "id": "MD_1224592344237476655388964", "wf": 4.706449776138762, "hash": "12245923442374766553889649339642945813486540487008502816249039758804343557423616005847520131676773114510656482711965456390665339658346529542796188651958316"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4020394049360073045007686
4020394049360073045007686550907639595056871703558144805494460599294755614475338954205289218950846231365566496444622668519044990911610894229456541304964840
2025-04-16T22:03:29
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-36.604278
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_7525550741787044488001852
7525550741787044488001852310136557724930812801497048054590170792130900223068186202431138186695432103580622953990380366978832037239811335376591878952051290
13351122957966181755468743425090833186307355435923931757994296992009853482463855423961672783128207035067322655088466896946880772182377018228989891487640836
[ [ 3.4915712301488333, 1.0333002916891605e-18, 0 ], [ 1.2152982431572842e-17, 6.313538241538128, 0 ], [ -1.5059271131028522e-17, 0, 18.733935229540357 ] ]
[ [ -6.277316412932205e-18, 0.45326865001893807, 9.471099592592044 ], [ 1.745785615074416, 1.0776860708102203, 11.457043369899488 ], [ -2.271473563130183e-16, 2.079083311074324, 7.276891890098526 ], [ 1.7457856150744164, 2.7035007365186168, 9.262835674438774...
[ true, true, true ]
Te4W2
Te2W
A2B
[ "Te", "W" ]
[ 0.6666666666666666, 0.3333333333333333 ]
[ 74, 52, 52, 74, 52, 52 ]
6
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_736" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/8676/MD_4299970892179762616868676.json
null
{"efermi": 0.3713412663668366, "id": "MD_4299970892179762616868676", "wf": 4.379780596878096, "hash": "4299970892179762616868676524193883876766555593455839931676143041580821244768098043038091964967902206036909269497342508438606205154397993204357090899420789"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4003669369612170374310405
4003669369612170374310405409869792079136426696150870465326180684653885014893504485945538791338594982984527314283371009537466160168346722020188361760207818
2025-04-16T17:11:10
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-35.087244
[]
[]
null
0.894926
unknown
null
null
null
null
null
null
CO_7066167960575931037243523
7066167960575931037243523310785412596664070405955897812831261830322455861537057204036577201372162918700624955158406960340756609102333301522073863321809859
7377151777778296128113646078966618780964281989556510814425884109000583229647374870141331854996264090007396370392366897457228827321965596528409008382261847
[ [ 5.590721429219219, -5.78141343343818e-18, 0 ], [ 3.4811489874279485e-16, 5.590729943410679, 0 ], [ 1.0784154530791323e-15, 1.0784154530791323e-15, 17.61186088641994 ] ]
[ [ 0.13345452770038863, 0.23964913101864493, 8.806158202425458 ], [ 2.928565513024389, 0.24069139575951304, 8.805891873242757 ], [ 0.13240054328675302, 3.035260202039725, 8.805891836115698 ], [ 1.4815804490978817, 4.482247508929744, 10.223592997651542 ], ...
[ true, true, true ]
Cu2MoSe4
Cu2MoSe4
A4B2C
[ "Cu", "Mo", "Se" ]
[ 0.2857142857142857, 0.14285714285714285, 0.5714285714285714 ]
[ 42, 29, 29, 34, 34, 34, 34 ]
7
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_2970" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/3681/MD_2679236643975622580663681.json
null
{"efermi": -1.8086596574177958, "id": "MD_2679236643975622580663681", "wf": 4.757373010061714, "hash": "2679236643975622580663681549078522205840371663994429976119850267365673771820138250116519682310938556996705265672079955901354320502826502699421543928726247"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4009952869503970093265631
4009952869503970093265631041542132798778650734822217226886801602673707175942196679803824332677478220844280206705466375584341096426580135334102566622770104
2025-04-16T16:41:55
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-18.186314
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_2079159295216562213506469
2079159295216562213506469856652843807071722226269060001660778463032125064409035647478846952836129543728530659848937848199842130062796933452938808429299604
10855176326473825096233655449145920025839906961870765581684232587946262443695523517526070017744889982359543618615197543363540011879404736533722148410363028
[ [ 3.598101193132609, 2.80508004057284e-19, 0 ], [ -1.7990505965663044, 3.116047038639938, 0 ], [ -9.375117839591246e-18, 0, 19.5 ] ]
[ [ -4.876289322907724e-18, -2.80507691861557e-17, 9.849963601417112 ], [ 1.799050596566304, 1.0386823462133126, 11.435905556886624 ], [ -5.926968630370007e-17, 2.077364692426625, 7.964095666733401 ] ]
[ true, true, true ]
SeTaTe
SeTaTe
ABC
[ "Se", "Ta", "Te" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 73, 34, 52 ]
3
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_635" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/9647/MD_1168514646374422840079647.json
null
{"efermi": -0.296924180555577, "id": "MD_1168514646374422840079647", "wf": 4.465301837859891, "hash": "11685146463744228400796475900315347121170059676910396417356332207671603212803542330253763222872944929227071087610196099092762141356875568162236654454233192"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4027568300315426372132468
4027568300315426372132468507728450933523687249890306348006899878998529969120063966058107641991324385379686886819349559806039970084212582122708282907073793
2025-04-16T21:28:46
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-16.710495
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_8276226047823980905488417
8276226047823980905488417860849549904193498235605515597394172194583484870596637084360211323842137987865778267921201832252172352493617063652101241246343426
3066377038487101282717346095227116005449644032106069524256191034123187595647381867374218731248664319856756033420687748446928030646168350542721614845915749
[ [ 3.4981673372287423, -4.109125453811083e-19, 0 ], [ -1.7490836686143711, 3.029501780729056, 0 ], [ 3.0218839155461165e-19, -3.0886624222443797e-39, 19.5 ] ]
[ [ -1.7989312036806976e-19, 1.9067705974228202e-18, 9.8748764573823 ], [ 1.749083668614371, 1.0098339269096852, 11.329774860518997 ], [ -9.077538322570209e-17, 2.0196678538193704, 8.045373597902204 ] ]
[ true, true, true ]
SeTeV
SeTeV
ABC
[ "Se", "Te", "V" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 23, 34, 52 ]
3
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_1908" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/3224/MD_8502294858328058706203224.json
null
{"efermi": -0.8458905278512293, "id": "MD_8502294858328058706203224", "wf": 4.747813375095303, "hash": "8502294858328058706203224777497847435438498615690345836013009039336290682213907240696841988833713731078419718236493470708063985769334251312230450261401990"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4029710682946418077605649
4029710682946418077605649746470258295514805437422068476018280806250898000638424885179912961732159694241001900614991728955541455858206972242128640425167569
2025-04-16T15:44:43
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-10.063537
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_3500306054485672055012524
3500306054485672055012524429094942654367803270311953474022640646709308964882504559529098404098804380669295070462918089359938149049658182635112429660348044
8252980725305453114548329689933447699585579157082573945500676703328298347298978307006108537602295123132688364082250422304880413576873506994167532456395269
[ [ 4.339890500838172, -6.8704486595316185e-18, 0 ], [ 1.1059365347133826e-17, 4.339890500839559, 0 ], [ -1.8593790846936317e-17, 0, 18.917371567773472 ] ]
[ [ -9.296895423468792e-18, 2.8740756349229216e-17, 9.45868578388706 ], [ -7.423690871633054e-18, 2.169945250419779, 11.328857188497418 ], [ 2.1699452504190857, 1.0963982322991518e-18, 7.588514379276634 ] ]
[ true, true, true ]
SbTe2
SbTe2
A2B
[ "Sb", "Te" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 51, 52, 52 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_567" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/0201/MD_1104468638109371812320201.json
null
{"efermi": -1.833991756530978, "id": "MD_1104468638109371812320201", "wf": 4.71849226004932, "hash": "11044686381093718123202016072076483381514203830419442357761476861362926817357410393256184479673233774628854729346599953596890741144508453217837353001567385"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4040811453918423285551897
4040811453918423285551897361874180124764800339594352707902034507816197634684605789433707278818470441865690819602161123587365619387673894743016021830154756
2025-04-16T15:14:05
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-6.85624
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_6660534626592989263196126
6660534626592989263196126615450830911916547723670415444103395205213682287266198647156932635791003822842088212436817770471959304747190955689166302215048487
13005415383196205902544354390099904322011661491050969823121426437328398749101988511884564471501238566511867215507520505782825950722678463687444364106368016
[ [ 3.963884223069751, -1.172628614547187e-24, 0 ], [ -1.9819421115348759, 3.4328244348387473, 0 ], [ 3.4462816586189786e-18, 0, 17.56840664942794 ] ]
[ [ -2.838539867768376e-16, -5.920106450245881e-18, 8.784203324713982 ], [ 1.9819421115348745, 1.144274811612916, 10.106902560791209 ], [ -2.202279968848687e-16, 2.288549623225832, 7.461504088636681 ] ]
[ true, true, true ]
AuCl2
AuCl2
A2B
[ "Au", "Cl" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 79, 17, 17 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_55" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/2607/MD_1057133652405655755682607.json
null
{"efermi": -3.60301250241978, "id": "MD_1057133652405655755682607", "wf": 6.454786463425483, "hash": "10571336524056557556826074368830363124363193559845702860457743219781342405572932008454123970331291997709807719755793334447311543338966725493359958347571317"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4031506957989715919245767
403150695798971591924576720447129598192420329739467674254253684939819173298139377439204395655649334080749423759304170351316261182047006273044654264372228
2025-04-16T21:56:50
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-50.305263
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_9094284406233856883598773
9094284406233856883598773269785613833206083631004074095194067421754766005616192734590853585401148237070995254705251723600367802480621043866416053511163877
13154224846335840138541484784430742178112848209455081670632424085125566525138385851747127879412648153801236299869492364279981037041656330491223781246911647
[ [ 3.0154765333106996, -1.853772030179683e-19, 0 ], [ -1.5077382666553503, 2.6114792823628967, 0 ], [ 2.8692253856477526e-19, 0, 21.10045283672997 ] ]
[ [ 1.6611538349153003e-15, 1.7409861882419289, 9.478719894329053 ], [ 1.5077382666553512, 0.8704930941209644, 11.62173294240091 ], [ 2.5698227163001045e-19, 1.7053537206521546e-19, 10.550226418364982 ], [ 1.6615294682894992e-15, 1.7409861882419289, 12.85328...
[ true, true, true ]
CH2Mn2O2
CH2Mn2O2
A2B2C2D
[ "C", "H", "Mn", "O" ]
[ 0.14285714285714285, 0.2857142857142857, 0.2857142857142857, 0.2857142857142857 ]
[ 25, 25, 6, 8, 8, 1, 1 ]
7
4
0
[ 0, 0, 0 ]
[ "c2db_atoms_262" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/7142/MD_7082526701400419466307142.json
null
{"efermi": 1.4331111896138544, "id": "MD_7082526701400419466307142", "wf": 1.6058776546761135, "hash": "7082526701400419466307142702063436124171743557775092549323146406340671872781070997631168062434314545455516357298822804028222586233595266225102854580740513"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4032274266146572181495908
4032274266146572181495908230290907723178905161507442662675536804725786943306837341696570736325924420625821394371862581708230117781934874683476275015781746
2025-04-16T16:29:51
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-38.267917
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_4732159981361085587755029
4732159981361085587755029163445344799607585756372189952472177691195652848738166864501377047338640448668426127815046709536976961286846279978447092211312217
6513297966091078825876317578947659630456825609135750179579447673505706601977371127436197168199541021367244250480421818009571783771352829112391597511891686
[ [ 3.077671228905458, 2.5328428778292394e-18, 0 ], [ -1.5388356144527295, 2.668923518305655, 0 ], [ 1.189777867343092e-15, 2.0593730442064935e-15, 19.430547128714363 ] ]
[ [ -0.09652703890253025, 1.610832495133299, 8.665955774612847 ], [ 1.4410914487751174, 0.7210741095808504, 10.76432264677376 ], [ 1.4418826683699884, 2.500756740067984, 9.715057219321919 ], [ -0.09851786747799232, 1.6118348018465385, 12.338784485910342 ],...
[ true, true, true ]
NS2V2
NS2V2
A2B2C
[ "N", "S", "V" ]
[ 0.2, 0.4, 0.4 ]
[ 23, 23, 7, 16, 16 ]
5
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_2177" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/8406/MD_2867125243439006246138406.json
null
{"efermi": 0.574005636668357, "id": "MD_2867125243439006246138406", "wf": 5.372794696905954, "hash": "2867125243439006246138406436329269472562734025328765435741467149698619366283176143683710490119952301815364826394369791596910427390402105174490849216109897"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4032612912174811722109428
4032612912174811722109428686379843886502919055254977247649024822557445693878600740539163130894966712425459622658392483783533783563009781526859294384404593
2025-04-16T21:27:46
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-29.437806
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1251261864809170853242256
12512618648091708532422565214340478852641882913719618171562915697350364950556109249292555635712148628524416526625661296872879239048318205957239943325522449
12199078714892856194428255235842338069812303058242663845765390107961324766530608849527944937775141228325253760634694107235191633979864221017636814087681595
[ [ 4.625864676494989, 9.335754726018087e-18, 0 ], [ -1.716982116361902e-18, 3.937962849564227, 0 ], [ -4.1505878312614565e-17, 0, 21.341805962036666 ] ]
[ [ 2.3129323382474936, 7.394395511731498e-17, 9.430022651481321 ], [ 8.659862127236843e-17, 1.9689814247821136, 11.911783344554037 ], [ 2.3129323382474936, 1.9689814247821136, 10.962901696492644 ], [ -3.588716999174879e-17, -6.325579248218964e-18, 10.378904...
[ true, true, true ]
I2Ru2Se2
IRuSe
ABC
[ "I", "Ru", "Se" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 44, 44, 34, 34, 53, 53 ]
6
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_1263" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/9530/MD_2526078113355795196379530.json
null
{"efermi": -0.7910457071530329, "id": "MD_2526078113355795196379530", "wf": 5.210801891043785, "hash": "2526078113355795196379530485689533233257975602887283080149270479828192142314992531978478945981830277077690669516901638097960531158231654454236464027147015"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4041988232944055612123616
4041988232944055612123616392348140253778205432086037188219708579078697200978031014683960962718077225721581361117521262204100830310399069525976731756392298
2025-04-16T17:44:43
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-13.920498
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1335110165062307233728871
13351101650623072337288716409275514001319538831468068640948603676737941761999609508619183005622768611677259666092609052406328903652152420130200359828045442
9125755754113709482962109388853469481167783995484161561144746909648539069142471458442827411669999728705995479572278521006602077702335227680424357186832413
[ [ 3.3378170939758522, -1.0721476358282182e-18, 0 ], [ -1.6689085469879266, 2.8906343965690393, 0 ], [ 1.1202106426166324e-18, -2.1957467994030754e-38, 18.232485982860293 ] ]
[ [ 3.0871693448932647e-18, -3.249292063181854e-17, 9.055420839020064 ], [ 1.6689085469879257, 0.9635447988563464, 10.809987413008432 ], [ 1.6689085469879257, 0.9635447988563464, 7.571150319143686 ] ]
[ true, true, true ]
BrClV
BrClV
ABC
[ "Br", "Cl", "V" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 23, 35, 17 ]
3
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_608" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/6865/MD_5097675947432769225126865.json
null
{"efermi": -0.2910744190886697, "id": "MD_5097675947432769225126865", "wf": 3.9833656392653776, "hash": "5097675947432769225126865772656365103185730111892030073753787110215762658384177936751248977561125101899882036128285142243044330338959825216191401448479622"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4036480583044556845661437
4036480583044556845661437658630011712398526535859926721694951725377846575639907207739070117800297716446315651918486724943684126535562347693920016758254948
2025-04-16T15:45:10
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-17.507145
[]
[]
null
1.687572
unknown
null
null
null
null
null
null
CO_1949911822795047666465541
1949911822795047666465541985166373260398349961544604826280200846281150494886632696636619877535225825588758862724956146084440161661876780748473286304910285
9069064046473534013271457091905460297893232222725341797787128450485895628956601391548308836708818676365493016646828700649860776356696303157276432843144231
[ [ 4.009808442618778, -3.426408192845334e-18, 0 ], [ 4.0596347366580555e-18, 4.00980848303245, 0 ], [ -1.1633877636254225e-17, 0, 19.171930009000633 ] ]
[ [ -5.816938532581914e-18, 1.304208977890746e-16, 9.585964555637657 ], [ -7.319154347532734e-17, 2.004904241516225, 11.138505476167643 ], [ 2.004904221309389, -1.7312216200552954e-18, 8.033423595519166 ] ]
[ true, true, true ]
HfSe2
HfSe2
A2B
[ "Hf", "Se" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 34, 34 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_3264" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/0499/MD_3665497533237031568200499.json
null
{"efermi": -2.4259348983035007, "id": "MD_3665497533237031568200499", "wf": 5.25871571275043, "hash": "3665497533237031568200499064996863894316304437439874408632320643817321635899195640961376734029245418134683307768186781036558943908515203596753437064078825"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4045454558720699262874233
404545455872069926287423352822178565302690756996900871176567128140498671791335267116903031909833604102467231187652242046010875202116814008425824973162655
2025-04-16T17:47:31
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-30.15846
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_7561802178244368588625292
7561802178244368588625292702733853526798731317652311165922846557756369700363558704014493832833029953227912535426389176582130979341225969141632877502995632
10310999353759071132266904927579308025289720535459501751583508247226039214853897505988120666213634593155994448536376302847479236852117071312076636257975552
[ [ 7.08272406867607, -8.866092427309556e-19, 0 ], [ -3.541362034338036, 6.133818971468957, 0 ], [ 5.856856791574427e-19, 0, 18.448139263405174 ] ]
[ [ 3.5413620343380354, 2.044606323822985, 9.224072454963178 ], [ -7.696720440398822e-16, 4.08921264764597, 9.22406702497529 ], [ 4.690509165379475, -0.0000017004812241816504, 7.510737879266855 ], [ 1.1961059789883244, 2.0717197278071406, 7.510737879266855 ...
[ true, true, true ]
Hf2I6
HfI3
A3B
[ "Hf", "I" ]
[ 0.25, 0.75 ]
[ 72, 72, 53, 53, 53, 53, 53, 53 ]
8
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_2340" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/3544/MD_2153189552861827068463544.json
null
{"efermi": -0.37126512276217016, "id": "MD_2153189552861827068463544", "wf": 3.8340976254402204, "hash": "215318955286182706846354430450623156779885370590324936250227300573382803170800927247338258435334282771849309526367294494157947272189312994705740905003149"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4065346593055705074234059
4065346593055705074234059076685748924020668984290243487614276520088688718758580686014771695530958933950552748688381415477213359380760315337605121482952745
2025-04-16T18:47:29
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-46.847299
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_7994444031454100919102825
7994444031454100919102825741249197882523082310527396998578630894730690255772149853258267134617993242403312466129878876576488143047652540049571325884675126
2812381778954016783316531680590979126278660353171878160967934042153412312488862920495784812841635743372525956175361950052255372024195187224392734724538047
[ [ 4.270372923129403, -1.5030748140958672e-19, 0 ], [ -1.486525131161724e-19, 3.442984974736263, 0 ], [ 1.2059043747000447e-18, 0, 21.341805962036666 ] ]
[ [ 2.135186461564701, -1.9922102908635207e-16, 10.113525252657094 ], [ 1.2721922788258126e-16, 1.7214924873681314, 11.228276905549317 ], [ 2.135186461564701, 1.7214924873681314, 11.236017287698651 ], [ 1.1851064842058676e-16, 1.8306105022828384e-17, 10.1057...
[ true, true, true ]
Br2N2Nb2
BrNNb
ABC
[ "Br", "N", "Nb" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 41, 41, 7, 7, 35, 35 ]
6
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_613" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/3929/MD_5072552111938262287023929.json
null
{"efermi": -0.8144971585372782, "id": "MD_5072552111938262287023929", "wf": 4.9586517330777475, "hash": "5072552111938262287023929290402289837619340068503481569060894482853152588758162363413732389778372236184493553187474160980855993518646375922174138605401424"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4067930048177968356269833
4067930048177968356269833271807098670178442031360477196158968038688943259707764490552545831132209477176476782331558345712979892939168893456856368726062296
2025-04-16T18:13:42
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-11.853989
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_2697571469485517882692353
2697571469485517882692353987018828781131327188358352214180857629279469313676264783488559611920131062739680456323427708491248774633139616008272104221999945
4046593068136936789953921893702696321071957319147352427578319961548219592101864836399254570961390145687617682033339290343146913718839108923918947687589267
[ [ 3.3423891665553453, -7.389118695916238e-19, 0 ], [ -1.671194583277673, 2.894593927570825, 0 ], [ 1.1099586264072035e-15, 1.9225047352366393e-15, 18.127 ] ]
[ [ 1.1393415996020242e-15, 1.958494195244576e-15, 9.063499999999994 ], [ 1.6711945832776736, 0.9648646425236107, 10.716977605091845 ], [ 1.6711945832776731, 0.96486464252361, 7.410022394908132 ] ]
[ true, true, true ]
AsS2
AsS2
A2B
[ "As", "S" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 33, 16, 16 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1018" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/6270/MD_1330138487639076954136270.json
null
{"efermi": -2.0955646504677046, "id": "MD_1330138487639076954136270", "wf": 6.0583773321377095, "hash": "13301384876390769541362704095531458762986554406559133659830526704180856733336553126529109271894833543172201664047542967462565091034621186559316292623356546"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4063615861475965327336297
4063615861475965327336297384641569695306321808769759983631046970811365460532754345334204282477088074041348402191225777339267289418860922201747724378974077
2025-04-17T18:16:17
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-16.287765
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_5870728205888359323417709
5870728205888359323417709336536914443759560316865546506630403137037410460010887185497761128390140189758109573229712311906262014526077563551981192849315383
5777956089489900692518391212758577150673170825472664813293471494351680116074136266548094306050629243997940091946885368482584317628114881918702585582494564
[ [ 3.488202149898575, -4.547489605567814e-18, 0 ], [ -1.744101074949288, 3.02087167534766, 0 ], [ -3.2942590197765217e-18, 0, 18.232485982860293 ] ]
[ [ 4.289138070191175e-18, -1.8597930110994141e-16, 9.493873887523657 ], [ 1.7441010749492871, 1.0069572251158867, 10.91134737238692 ], [ 1.7441010749492871, 1.0069572251158867, 7.03157797547483 ] ]
[ true, true, true ]
AsBiTi
AsBiTi
ABC
[ "As", "Bi", "Ti" ]
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ 22, 33, 83 ]
3
3
0
[ 0, 0, 0 ]
[ "c2db_atoms_2191" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/5681/MD_1919457364553098389515681.json
null
{"efermi": -0.41704598938392945, "id": "MD_1919457364553098389515681", "wf": 4.751277546310569, "hash": "1919457364553098389515681996701420938737143403211062504699755254621436782157689737622148667026978386443187816066931081472012379297715111873281832648219690"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4054716885990475083151169
4054716885990475083151169887019251692254865404294256830370406636963685493747321848466410727482982639246379032544679918204054243603556495518480399391051106
2025-04-16T20:05:02
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-6.278012
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_1224392566401569235794306
12243925664015692357943065367573345783728382447866309460739441561308624236986431417086685310962916612887430145424718814589133607567234228490244128945518087
1878212892549059428188048655305999432441595764729442865085463552291157156988506416543697883821869206608924623066199694165060829876881397468240311834683012
[ [ 4.062594331804777, 0, 0 ], [ -2.031297165902389, 3.5183098966136033, 0 ], [ 0, 0, 17.963411700790395 ] ]
[ [ -2.2470183815822999e-29, -8.440519558086204e-19, 8.981705850395201 ], [ 2.031297165902391, 1.1727699655378685, 10.463411700790395 ], [ 1.0190359028130996e-16, 2.345539931075737, 7.5 ] ]
[ true, true, true ]
AuBr2
AuBr2
A2B
[ "Au", "Br" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 79, 35, 35 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1462" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/3406/MD_1241590236959451527963406.json
null
{"efermi": -3.120568938756678, "id": "MD_1241590236959451527963406", "wf": 6.04199522831036, "hash": "12415902369594515279634065281766090105353415563531938800731844756608375481148790849131560828680358053666289924806455083139147255769915511207603224830787367"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...
PO_4053366561037236173899371
4053366561037236173899371684242581182688759050373018160361417396700143866432926131629272029694247312243578317398781948277980015238226267669510755425945802
2025-04-16T19:49:49
DS_8hgxhsfkcfa7_0
1
GPAW
DFT-PBE
-10.391242
[]
[]
null
0
unknown
null
null
null
null
null
null
CO_8872865626020654585925816
8872865626020654585925816080087722206637635407821799502414720793280848591289077260764220350646370837511158579105373883630397813174033549005626451718351100
7962356378041566191954030920767246881025073404382176995343460018064401191880646928126447287651991656533909145384657801597807355277610393008496909516940541
[ [ 4.175304643733523, 3.2506528629975683e-19, 0 ], [ -3.4244168612034007e-19, 4.17530537483061, 0 ], [ -3.1023178888262052e-18, 0, 19.044650788387052 ] ]
[ [ -1.5511590128829672e-18, -5.15383924824517e-18, 9.522325655088725 ], [ -5.3132486307683977e-17, 2.087652687415305, 11.651826720345937 ], [ 2.0876523218667615, 1.6124723681691337e-18, 7.392824164730972 ] ]
[ true, true, true ]
BiTe2
BiTe2
A2B
[ "Bi", "Te" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 83, 52, 52 ]
3
2
0
[ 0, 0, 0 ]
[ "c2db_atoms_1635" ]
null
data/MD/3729/MD_1255765500113773397993729.json
data/MD/0407/MD_6068723596492032662140407.json
null
{"efermi": -1.7111342450335059, "id": "MD_6068723596492032662140407", "wf": 4.953384965366588, "hash": "6068723596492032662140407480908001491214836072605248366875187560665784733522977497120396645590085268632313438633910772899731967910423445107074244826174875"}
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa...