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_5380057015866468061858864 | 5380057015866468061858864126559395344585529773008520789670958681295889210159514914687676223120588964458591732008151174883194724916233760764038602520044859 | 2025-04-16T18:34:37 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.833703 | null | null | null | null | CO_8209239958096114785058901 | 8209239958096114785058901709986283632344425128047368900561445156575130343842525917892728318056655831387942022436240948278762684273166922415793053196100057 | 4854922271476192620548095018475562351777882682902981778642714158140396674863095675710908240834953494452245663002793657121168085761707154725415263483307316 | [
[
5.908015109400959,
0,
0
],
[
2.9540075547004796,
5.116491170683529,
0
],
[
0,
0,
22.235811205342845
]
] | [
[
0,
0,
7.499999999999998
],
[
2.9540075547004796,
0,
7.499999999999998
],
[
1.4770037773502398,
2.5582455853417647,
7.499999999999998
],
[
4.431011332050719,
2.5582455853417647,
7.499999999999998
],
[
1.4770037773502398,
0.8527485284472549,
... | [
true,
true,
true
] | HAu13Cu3O | Au13Cu3HO | A13B3CD | [
"Au",
"Cu",
"H",
"O"
] | [
0.7222222222222222,
0.16666666666666666,
0.05555555555555555,
0.05555555555555555
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
29,
29,
29,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_192"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/1051/MD_1083315355760837385251051.json | null | {"id": "MD_1083315355760837385251051", "hash": "10833153557608373852510510000010114185032783226103003115822498895748626701734863894933990866583047221445889760677798980507109227572526869152395983607636165"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5380478800307002196837188 | 5380478800307002196837188307244077275327026568883974894633611123668269569733477615512714499311944235229501598940121203390292186972897967653411285948751074 | 2025-04-16T15:44:09 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.481288 | null | null | null | null | CO_9875648795820258742110423 | 9875648795820258742110423747834045719842460573336669533504515025610263328135141617451506324831456444534747930790287524079880397703298261207701666103163108 | 6534449546404751857230407040635425195643582376396003575804376636535973700201841426203024537133655232393104972897709989832387067083053345431714778458110187 | [
[
5.439783016909327,
0,
0
],
[
2.7198915084546633,
4.710990283718631,
0
],
[
0,
0,
21.662346351442764
]
] | [
[
0,
0,
7.500000000000001
],
[
2.7198915084546633,
0,
7.500000000000001
],
[
1.3599457542273317,
2.3554951418593153,
7.500000000000001
],
[
4.079837262681995,
2.3554951418593153,
7.500000000000001
],
[
1.3599457542273317,
0.7851650472864384,
... | [
true,
true,
true
] | HOPt4Rh12 | HOPt4Rh12 | A12B4CD | [
"H",
"O",
"Pt",
"Rh"
] | [
0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.6666666666666666
] | [
45,
45,
45,
45,
45,
45,
45,
45,
78,
78,
78,
78,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_659"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2174/MD_4141461902089991045182174.json | null | {"id": "MD_4141461902089991045182174", "hash": "4141461902089991045182174066517247342727350791764189290485756237676860025604516960288485595810414233957965586777819204515383741960825575674888563400164386"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5360137739385056667763558 | 5360137739385056667763558959264884933042225301305862863689627236609197680213592772642969778441940539297261344376172784489878153864658737098031608526640244 | 2025-04-16T20:33:59 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.478063 | null | null | null | null | CO_3211322584912646591521865 | 3211322584912646591521865763281697295708711491130331283472376003614630553658171363970984056675808438438663588941812578325471476665870095163047194361611758 | 8204346806810059215302582915634206410243940996717327578235910889196719842392329317901423177034000731917647940658732793499376661308356777943776481832376354 | [
[
5.464971164037703,
0,
0
],
[
-2.732485582018852,
4.732803859006065,
0
],
[
0,
0,
21.6931954054581
]
] | [
[
0,
0,
7.499999999999999
],
[
2.7324855820188514,
0,
7.499999999999999
],
[
1.3662427910094255,
2.3664019295030325,
7.499999999999999
],
[
-1.366242791009426,
2.3664019295030325,
7.499999999999999
],
[
2.732485582018852,
1.577601286335355,
... | [
true,
true,
true
] | HNi4OPd12 | HNi4OPd12 | A12B4CD | [
"H",
"Ni",
"O",
"Pd"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
] | [
46,
46,
46,
28,
46,
46,
46,
28,
46,
46,
46,
28,
46,
46,
46,
28,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_319"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7701/MD_6730532335813589587787701.json | null | {"id": "MD_6730532335813589587787701", "hash": "6730532335813589587787701655897597640001219740165299030578902592593770630762027063908675461484080809540344928536270210772560495821769513448712159325213250"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5376084295672477888775179 | 5376084295672477888775179487221777070534604900346048943379224609363330666448117445607045820403222282226682095960472823464948502424866963432054402943675898 | 2025-04-16T16:25:53 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.721023 | null | null | null | null | CO_8188605202438134513871640 | 818860520243813451387164099650329235194824502618722588845062618883833891847741810044352593433790127882242416622942844267060591554003694560405411751747251 | 10268235601847367766975569805919792821419470462921287103620773650667348440475100666544267184694467144258526613782795818631325826326884798092445479058489549 | [
[
5.392816018283925,
0,
0
],
[
-2.6964080091419627,
4.670315669769525,
0
],
[
0,
0,
21.60482376075165
]
] | [
[
0,
0,
7.5
],
[
2.6964080091419627,
0,
7.5
],
[
1.3482040045709813,
2.3351578348847624,
7.5
],
[
-1.3482040045709813,
2.3351578348847624,
7.5
],
[
2.6964080091419627,
1.5567718899231748,
9.701607920250549
],
[
-9.992007221626409e-1... | [
true,
true,
true
] | HORh12V4 | HORh12V4 | A12B4CD | [
"H",
"O",
"Rh",
"V"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] | [
45,
45,
45,
23,
45,
45,
45,
23,
45,
45,
45,
23,
45,
45,
45,
23,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_137"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7469/MD_3559574829056624988917469.json | null | {"id": "MD_3559574829056624988917469", "hash": "3559574829056624988917469627455170924956243846800601530762289017583810852342288422169989832939520209532942474635784739815126184281152000410454159876429913"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1039269729625524940801476 | 10392697296255249408014767835560620823867360130576135200824524435084587689831183352340244813143497572576042282611854394190342008940973922579993440248346496 | 2025-04-16T16:57:01 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.182065 | null | null | null | null | CO_3259560895679536691712601 | 3259560895679536691712601673272061544488366818962821262009902286799801209371408216912710302927161198663955383755208467015941468220358955352995386219492222 | 9761710594519881204853055373171424088209963716305267125971303273480593782440966896913988894756936823954596209804884084634752266893466293885072423073937418 | [
[
5.439783016909327,
0,
0
],
[
2.7198915084546633,
4.710990283718631,
0
],
[
0,
0,
21.662346351442764
]
] | [
[
0,
0,
7.500000000000001
],
[
2.7198915084546633,
0,
7.500000000000001
],
[
1.3599457542273317,
2.3554951418593153,
7.500000000000001
],
[
4.079837262681995,
2.3554951418593153,
7.500000000000001
],
[
1.3599457542273317,
0.7851650472864384,
... | [
true,
true,
true
] | HORh12V4 | HORh12V4 | A12B4CD | [
"H",
"O",
"Rh",
"V"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] | [
45,
45,
45,
45,
45,
45,
45,
45,
23,
23,
23,
23,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_488"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6178/MD_1335338019702096291506178.json | null | {"id": "MD_1335338019702096291506178", "hash": "13353380197020962915061783505165426368765190465300863894816520556644023045993629035598527082182972428523749350292545833507273132483994790047412966205315102"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1096877019099293815404806 | 10968770190992938154048067729482013058271521600178287360689961842906652826271921596183532644269939925940760002648772032000808179781887116012285740618490403 | 2025-04-16T21:21:56 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.603703 | null | null | null | null | CO_6453002042944308970571894 | 6453002042944308970571894001242245434572027729317125812337399480182471991819162700176428467819321342420704379256444757734024341928106023850812992590879962 | 2186769259941733374301142344078050893484380979222771168470740896967723507623899301117894924231206486992815459972430712076220358689795067703667685296037291 | [
[
5.636187639174377,
0,
0
],
[
-2.8180938195871885,
4.881081676020852,
0
],
[
0,
0,
21.902891905279485
]
] | [
[
0,
0,
7.5
],
[
2.8180938195871885,
0,
7.5
],
[
1.4090469097935943,
2.440540838010426,
7.5
],
[
-1.4090469097935943,
2.440540838010426,
7.5
],
[
2.8180938195871885,
1.6270272253402838,
9.800963968426496
],
[
-5.551115123125783e-16,... | [
true,
true,
true
] | HORe13Sc3 | HORe13Sc3 | A13B3CD | [
"H",
"O",
"Re",
"Sc"
] | [
0.05555555555555555,
0.05555555555555555,
0.7222222222222222,
0.16666666666666666
] | [
75,
75,
75,
21,
75,
75,
75,
21,
75,
75,
75,
21,
75,
75,
75,
75,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_350"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7892/MD_1058097392637211387697892.json | null | {"id": "MD_1058097392637211387697892", "hash": "10580973926372113876978921729484091724232305219446770445400752156435632320293894418578069087827569561086005745731712324294692960516201841589558141142993966"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1038708842223942773704263 | 10387088422239427737042637760817913893587763416168277722083883773236472210867242013333950390786440811227125446203898605820797315997552751103703047090544534 | 2025-04-16T15:42:59 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.529193 | null | null | null | null | CO_9494917179394150235482085 | 9494917179394150235482085284147333616177698618462178486510828714658783131889598377855396083347271579201615892381305938617185815649457281998122571710895773 | 5518651165435148456728943861914626278443731934717513793972086566440075837397230146371208236685979258425449962449672547685842081364902551010817649206850603 | [
[
5.908015109400959,
0,
0
],
[
2.9540075547004796,
5.116491170683529,
0
],
[
0,
0,
22.235811205342845
]
] | [
[
0,
0,
7.499999999999998
],
[
2.9540075547004796,
0,
7.499999999999998
],
[
1.4770037773502398,
2.5582455853417647,
7.499999999999998
],
[
4.431011332050719,
2.5582455853417647,
7.499999999999998
],
[
1.4770037773502398,
0.8527485284472549,
... | [
true,
true,
true
] | HAg4Au12O | Ag4Au12HO | A12B4CD | [
"Ag",
"Au",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.05555555555555555,
0.05555555555555555
] | [
79,
79,
79,
79,
79,
79,
79,
79,
47,
47,
47,
47,
79,
79,
79,
79,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_479"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/3335/MD_1082781269340277986033335.json | null | {"id": "MD_1082781269340277986033335", "hash": "1082781269340277986033335197909734836307067246678749709762800731770922220502362393110410834053878821461952312286590219307468057966588963445517460256620758"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1098518002710379370290364 | 10985180027103793702903649483122150800084081315761411981504266699582540930632075616950136786001661176447309798071725207282539050988816000252201670319634259 | 2025-04-16T21:12:08 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.840491 | null | null | null | null | CO_1238596258084329655429654 | 12385962580843296554296544950754555122348239599486338408580325996995055366413148808298257137775379845478616879164149118729857238750852610066826435651331888 | 11004185226324830354260486852537829308331303014559786193668953090215928040791322920514073704056107897888825281973105638785014483338380114416699987663943461 | [
[
5.160336127687838,
0,
0
],
[
2.580168063843919,
4.468982178644286,
0
],
[
0,
0,
21.320095207042414
]
] | [
[
0,
0,
7.500000000000001
],
[
2.580168063843919,
0,
7.500000000000001
],
[
1.2900840319219595,
2.234491089322143,
7.500000000000001
],
[
3.8702520957658786,
2.234491089322143,
7.500000000000001
],
[
1.2900840319219595,
0.7448303631073809,
... | [
true,
true,
true
] | HAu2Cu14O | Au2Cu14HO | A14B2CD | [
"Au",
"Cu",
"H",
"O"
] | [
0.1111111111111111,
0.7777777777777778,
0.05555555555555555,
0.05555555555555555
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
79,
79,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_651"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6591/MD_9677317122588810132046591.json | null | {"id": "MD_9677317122588810132046591", "hash": "9677317122588810132046591317851504818494472388586224792756011643784846575156440724169762406970564320047808744286065590391618039075729931934667678861741546"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1039360247649091835758534 | 10393602476490918357585348606847265821722442562674433968640830576643205623537458266789451080113813190413709945718433731827126123473587997221302448719866700 | 2025-04-16T20:40:51 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.007613 | null | null | null | null | CO_4842749455546055844099199 | 4842749455546055844099199222339843137287295163515409083241990228912825601968345959442587335231356016358996458474070309418592852585276444729675323397035951 | 5628381124162748525247706957599008219204387362371724914972009275224245315754438970789412471940817281537556417263923875911119414145418010846753299223100377 | [
[
5.663656421481071,
0,
0
],
[
-2.831828210740535,
4.904870339309474,
0
],
[
0,
0,
21.936534155532982
]
] | [
[
0,
0,
7.500000000000001
],
[
2.831828210740536,
0,
7.5
],
[
1.4159141053702684,
2.452435169654737,
7.5
],
[
-1.4159141053702675,
2.452435169654737,
7.500000000000001
],
[
2.831828210740536,
1.6349567797698246,
9.812178051844327
],
[
... | [
true,
true,
true
] | HAu3OPd13 | Au3HOPd13 | A13B3CD | [
"Au",
"H",
"O",
"Pd"
] | [
0.16666666666666666,
0.05555555555555555,
0.05555555555555555,
0.7222222222222222
] | [
46,
46,
46,
79,
46,
46,
46,
79,
46,
46,
46,
79,
46,
46,
46,
46,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_135"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5834/MD_8146466634946005540995834.json | null | {"id": "MD_8146466634946005540995834", "hash": "8146466634946005540995834063550781149098439156002071667346883919072310277918660707316548560425880231029189285993893988665851276083536380465568522250410148"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5405620006132179890153130 | 5405620006132179890153130399056885703491768424126803234284822863100833380940964773115287441529356450028572880141323944539791909219745836910062737552274338 | 2025-04-16T19:00:55 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.672972 | null | null | null | null | CO_5369309614269552923188419 | 5369309614269552923188419354268818018703534510305851468869917329827290537532734925109191666735706440695530030103957797355007705210932777016304129046047737 | 5032038660300791956171038444096560461568074566899846908637671971172662645624796553270758440898781834948349576964157670404479087864836680709041723560260722 | [
[
5.446033603012578,
0,
0
],
[
2.723016801506289,
4.716403450072589,
0
],
[
0,
0,
21.670001724715913
]
] | [
[
0,
0,
7.5
],
[
2.723016801506289,
0,
7.5
],
[
1.3615084007531446,
2.3582017250362943,
7.5
],
[
4.084525202259433,
2.3582017250362943,
7.5
],
[
1.3615084007531446,
0.7860672416787647,
9.723333908238638
],
[
4.084525202259433,
0... | [
true,
true,
true
] | HORu12Zn4 | HORu12Zn4 | A12B4CD | [
"H",
"O",
"Ru",
"Zn"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] | [
44,
44,
44,
44,
44,
44,
44,
44,
30,
30,
30,
30,
44,
44,
44,
44,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_190"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6150/MD_3356680219159791847296150.json | null | {"id": "MD_3356680219159791847296150", "hash": "3356680219159791847296150201336403794666307698468342783734825482987807146918471668687522451525349188574633937175907540766235901143787316756531155565036839"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5418058395650808488637761 | 5418058395650808488637761281919836268177459524577253895111214691381328767396305859791447308917141499168587716928969782293330605194021716886222837853298323 | 2025-04-16T18:04:50 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.037789 | null | null | null | null | CO_6430209646078903433358640 | 6430209646078903433358640812306499285693496580855766756091840961513462754876087188177446297177981138215226264298605200544551116982441325521228288132027905 | 9970730825096358439972015284591327215620712196569111853907230481524425933567721323226186039159252658363614632224409555317525706780305520306549250022931368 | [
[
5.908015109400959,
0,
0
],
[
2.9540075547004796,
5.116491170683529,
0
],
[
0,
0,
22.235811205342845
]
] | [
[
0,
0,
7.499999999999998
],
[
2.9540075547004796,
0,
7.499999999999998
],
[
1.4770037773502398,
2.5582455853417647,
7.499999999999998
],
[
4.431011332050719,
2.5582455853417647,
7.499999999999998
],
[
1.4770037773502398,
0.8527485284472549,
... | [
true,
true,
true
] | HAu12OTa4 | Au12HOTa4 | A12B4CD | [
"Au",
"H",
"O",
"Ta"
] | [
0.6666666666666666,
0.05555555555555555,
0.05555555555555555,
0.2222222222222222
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
73,
73,
73,
73,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_260"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/4353/MD_2322672017773637336764353.json | null | {"id": "MD_2322672017773637336764353", "hash": "2322672017773637336764353162388560259891274783293676452587378074125992898025280199281898512853462253064019779861316286777841213455584428218381713438435596"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5417624782906937341413390 | 5417624782906937341413390197918572889764617807246601845435340930330803590082137791275585200105187822212944670816744739184568083029467058341106103860283494 | 2025-04-16T19:07:41 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.036332 | null | null | null | null | CO_7570865144782578075439657 | 7570865144782578075439657913769393698082104137795192884937428196793375323590032309256726183982233362947902612994081950115191296847539366281562371323079433 | 10648791904998790435963239020461366363582638842410879653933901324041847300629318326701195555607363733959859096193351993623236050343449538253320739035754170 | [
[
5.762323678472901,
0,
0
],
[
-2.8811618392364506,
4.990318690386126,
0
],
[
0,
0,
22.057376372508003
]
] | [
[
0,
0,
7.5
],
[
2.8811618392364506,
1.1102230246251565e-16,
7.5
],
[
1.440580919618225,
2.4951593451930636,
7.5
],
[
-1.4405809196182253,
2.4951593451930636,
7.5
],
[
2.8811618392364506,
1.6634395634620425,
9.852458790836002
],
[
4... | [
true,
true,
true
] | HOPt13Sn3 | HOPt13Sn3 | A13B3CD | [
"H",
"O",
"Pt",
"Sn"
] | [
0.05555555555555555,
0.05555555555555555,
0.7222222222222222,
0.16666666666666666
] | [
78,
78,
78,
50,
78,
78,
78,
50,
78,
78,
78,
50,
78,
78,
78,
78,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_661"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2573/MD_4797821264093163141412573.json | null | {"id": "MD_4797821264093163141412573", "hash": "4797821264093163141412573971093876271257872006905264248115635842324518534903237400829768092804320553995818530133103477460573519433611284288692552145193306"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5416603006928916909953663 | 5416603006928916909953663451998515165873484795561075854207820467010400939117073041464517411035593648154195677470504464473135287446847832017470081563743399 | 2025-04-16T21:43:25 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.846206 | null | null | null | null | CO_2390213379465112144524343 | 2390213379465112144524343695723708130025036094208583796535852355637373988435513061849917000738898586955160269727007636683857173483880990409746875759829962 | 5336132428462899077524706335593565569065686367790040250348935197022305616027962948110364311973621675326873102693708222657255820162367389159849944756845646 | [
[
5.107969367920855,
0,
0
],
[
-2.553984683960428,
4.423631234372202,
0
],
[
0,
0,
21.255959286586403
]
] | [
[
0,
0,
7.499999999999999
],
[
2.5539846839604277,
0,
7.499999999999999
],
[
1.2769923419802136,
2.211815617186101,
7.499999999999999
],
[
-1.276992341980214,
2.211815617186101,
7.5
],
[
2.5539846839604268,
1.474543744790734,
9.585319762195... | [
true,
true,
true
] | HNi12OTi4 | HNi12OTi4 | A12B4CD | [
"H",
"Ni",
"O",
"Ti"
] | [
0.05555555555555555,
0.6666666666666666,
0.05555555555555555,
0.2222222222222222
] | [
28,
28,
28,
22,
28,
28,
28,
22,
28,
28,
28,
22,
28,
28,
28,
22,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_288"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2426/MD_8357579656261975228632426.json | null | {"id": "MD_8357579656261975228632426", "hash": "8357579656261975228632426779462434149558582111917494604598670268243168802079958376031500737767171174386426413435689535160316388086905937965682594258840927"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1099026656478519889840549 | 1099026656478519889840549165817568474951453239024668071956765614332302035257430125462377847839333457439288439792802696014047477091626594984579137357352283 | 2025-04-16T21:37:22 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.302028 | null | null | null | null | CO_1051395994750425525062811 | 10513959947504255250628115264982444062209980642599179631997186413968846197778269432649244637650497287038492972925306354971327125350068813617306282778693414 | 2643191883807221969336710253620883732010195296315885243667697098879245191467861918574569156012727345439633611527324011930431985812932166958370612228151478 | [
[
5.6998129550630265,
0,
0
],
[
-2.849906477531513,
4.936182815904232,
0
],
[
0,
0,
21.980816684604783
]
] | [
[
0,
0,
7.5
],
[
2.8499064775315133,
0,
7.5
],
[
1.4249532387657569,
2.468091407952116,
7.5
],
[
-1.4249532387657564,
2.468091407952116,
7.5
],
[
2.8499064775315133,
1.6453942719680772,
9.82693889486826
],
[
4.440892098500626e-16,
... | [
true,
true,
true
] | HAu4OPt12 | Au4HOPt12 | A12B4CD | [
"Au",
"H",
"O",
"Pt"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
] | [
78,
78,
78,
79,
78,
78,
78,
79,
78,
78,
78,
79,
78,
78,
78,
79,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_115"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5804/MD_4261234617701378383625804.json | null | {"id": "MD_4261234617701378383625804", "hash": "4261234617701378383625804414726423700661235087648090566255150747522603458721184329213700928968243680963261763276259548669242269623776764681859257189208085"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1099593302951898657961021 | 1099593302951898657961021867047185613932425110459423676366031857092608251043447222045183701144060325915416214180951058545298248445278415378004183183174540 | 2025-04-16T21:27:46 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.859147 | null | null | null | null | CO_6532683026794135593951447 | 6532683026794135593951447220053295034575097158863636224541478051407107388416683211894531210685195830110850158214734373348592055015272233039985076852462939 | 1739856224243880304051958289768392780426580961311702008610693516675008494834804288985995931437612065600354638675124855790037660063622268615938082314170424 | [
[
5.472138489376453,
0,
0
],
[
-2.736069244688226,
4.739010944826611,
0
],
[
0,
0,
21.70197355040833
]
] | [
[
0,
0,
7.5
],
[
2.7360692446882267,
0,
7.5
],
[
1.3680346223441138,
2.369505472413305,
7.5
],
[
-1.3680346223441129,
2.369505472413305,
7.5
],
[
2.7360692446882275,
1.5796703149422036,
9.733991183469444
],
[
1.6653345369377348e-15,... | [
true,
true,
true
] | HIr12OOs4 | HIr12OOs4 | A12B4CD | [
"H",
"Ir",
"O",
"Os"
] | [
0.05555555555555555,
0.6666666666666666,
0.05555555555555555,
0.2222222222222222
] | [
77,
77,
77,
76,
77,
77,
77,
76,
77,
77,
77,
76,
77,
77,
77,
76,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_632"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7145/MD_4253972845849670316987145.json | null | {"id": "MD_4253972845849670316987145", "hash": "4253972845849670316987145548420817061042653561104490776627146049228275302843771130754777766761170592567152872944966318067194271384354377706502755309851175"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1099556670764265861802125 | 10995566707642658618021258668570350525948584246231891789854033935523138596267303294789522314934390571277254837311520194159467776484636482044870210992356643 | 2025-04-16T21:44:51 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.94079 | null | null | null | null | CO_1681587491048338931475378 | 1681587491048338931475378254606644442534686241114802910185858965688813871428520942153695734879982342840455618734267438394497882220835362503767476639052255 | 5444947327845637501952196840373306907999705915248169770289394087005979158120304689296194048961472459245754070485992013691950104703320723333805561604014132 | [
[
5.598183579031005,
0,
0
],
[
-2.799091789515502,
4.84816919448974,
0
],
[
0,
0,
21.856346627526833
]
] | [
[
0,
0,
7.5
],
[
2.7990917895155025,
0,
7.5
],
[
1.3995458947577517,
2.4240845972448697,
7.5
],
[
-1.3995458947577508,
2.4240845972448697,
7.5
],
[
2.7990917895155025,
1.6160563981632468,
9.785448875842278
],
[
6.661338147750939e-16... | [
true,
true,
true
] | HOPt13Ti3 | HOPt13Ti3 | A13B3CD | [
"H",
"O",
"Pt",
"Ti"
] | [
0.05555555555555555,
0.05555555555555555,
0.7222222222222222,
0.16666666666666666
] | [
78,
78,
78,
22,
78,
78,
78,
22,
78,
78,
78,
22,
78,
78,
78,
78,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_153"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7949/MD_3072909656446930032437949.json | null | {"id": "MD_3072909656446930032437949", "hash": "3072909656446930032437949159421082977612028729860210456680699811633078087756764098677509301264063762219297970029062880482625587879219246953953802376179328"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1041730258828170177949553 | 1041730258828170177949553971295097674817246929113570946957029404233722978382158885853298680853385850205060119281677506840376321775069621484125078548662925 | 2025-04-16T16:33:14 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.33977 | null | null | null | null | CO_7005664782643259447724830 | 7005664782643259447724830262218914101324047799789279593945876839893896633984252080159935222849797351187627663667070652368431812902941821374581461157677529 | 7157412944375031251443321071933703477887812637449826117544518370052149169316749165401998107043988334419448094146719438700827361821579054412485047805334069 | [
[
5.539472599721293,
0,
0
],
[
-2.769736299860647,
4.797323994926466,
0
],
[
0,
0,
21.784440656722886
]
] | [
[
0,
0,
7.499999999999999
],
[
2.7697362998606465,
0,
7.499999999999999
],
[
1.384868149930323,
2.398661997463233,
7.499999999999999
],
[
-1.3848681499303235,
2.398661997463233,
7.499999999999999
],
[
2.769736299860646,
1.599107998308822,
9... | [
true,
true,
true
] | HORe13Ti3 | HORe13Ti3 | A13B3CD | [
"H",
"O",
"Re",
"Ti"
] | [
0.05555555555555555,
0.05555555555555555,
0.7222222222222222,
0.16666666666666666
] | [
75,
75,
75,
22,
75,
75,
75,
22,
75,
75,
75,
22,
75,
75,
75,
75,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_404"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7483/MD_8762007991170171548867483.json | null | {"id": "MD_8762007991170171548867483", "hash": "8762007991170171548867483114886785266318279527431170219007282221877043844884561454070629768785041999478309459291511602378982783615389361400840941114635061"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1100511549626478147865041 | 1100511549626478147865041755047856962184166140918587360417494316060386361835350034005968515719967571379040006881543475850764740402354944935229668704370522 | 2025-04-16T16:07:11 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.328925 | null | null | null | null | CO_9268102137134649425878017 | 9268102137134649425878017455177609428791942649928332212090845741243286815797334551143242768015131640160208832883791664579368958750285193149503179703441882 | 2018410152636738488869611112011181002954179292821095117963747341963995065881669271019196085588790131760845050884532919387567905326928358372198139370652400 | [
[
5.490886429026748,
0,
0
],
[
2.745443214513374,
4.755247136832383,
0
],
[
0,
0,
21.724934993344185
]
] | [
[
0,
0,
7.499999999999999
],
[
2.745443214513374,
0,
7.499999999999999
],
[
1.372721607256687,
2.3776235684161917,
7.499999999999999
],
[
4.118164821770061,
2.3776235684161917,
7.499999999999999
],
[
1.372721607256687,
0.7925411894720639,
9... | [
true,
true,
true
] | HIr16O | HIr16O | A16BC | [
"H",
"Ir",
"O"
] | [
0.05555555555555555,
0.8888888888888888,
0.05555555555555555
] | [
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
8,
1
] | 18 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_OH_26"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/4592/MD_4433083012274188430844592.json | null | {"id": "MD_4433083012274188430844592", "hash": "4433083012274188430844592063779441727477058956999867252074465482028208024439637916688014989481790902355706579050783570328116055545732703320617057110271585"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1040859848363407878788043 | 10408598483634078787880430898033499232357597576042201632110853022106202087749261803524050686270598105786658769911976214792256319277962235616241447540199887 | 2025-04-16T16:08:56 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.542337 | null | null | null | null | CO_9959898426273106572798188 | 9959898426273106572798188317465285169125481803520522294793416267236627474677741588666235447423876949760788253459248452169367551828471765239835304262681279 | 2444556032635731186562745174518524804351225201148849980734417361132588511583403292757786888407125520481492039834160762175069450709801687450535865799717017 | [
[
4.986636285729179,
0,
0
],
[
2.4933181428645894,
4.318553702874745,
0
],
[
0,
0,
21.107357216442015
]
] | [
[
0,
0,
7.5
],
[
2.4933181428645894,
0,
7.5
],
[
1.2466590714322947,
2.1592768514373724,
7.5
],
[
3.739977214296884,
2.1592768514373724,
7.5
],
[
1.2466590714322945,
0.7197589504791241,
9.535785738814004
],
[
3.739977214296884,
... | [
true,
true,
true
] | HCo4Ni12O | Co4HNi12O | A12B4CD | [
"Co",
"H",
"Ni",
"O"
] | [
0.2222222222222222,
0.05555555555555555,
0.6666666666666666,
0.05555555555555555
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
27,
27,
27,
27,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_136"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/1931/MD_5946626900981432600421931.json | null | {"id": "MD_5946626900981432600421931", "hash": "5946626900981432600421931729571217549271802276521126853190152805230760031551524653010128779891155963187433792598829024473728191531830282162499808904597807"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5450210620606452057637547 | 5450210620606452057637547053576534742308527862956531343641989242105435245584438792218040789245231349053881422796664781557450646752106966524569680233408651 | 2025-04-16T17:20:39 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.523902 | null | null | null | null | CO_6433558147112425530711657 | 6433558147112425530711657492204730996881417141277914157241917297497798579576493242092828016690701613866729534489494514365228945751805418978804064209526116 | 6800830704960277617742642248832130044245323102732121632994860106906370194496812847461362253240395056635883409163120210155713384679555480759458196500124520 | [
[
5.908015109400959,
0,
0
],
[
2.9540075547004796,
5.116491170683529,
0
],
[
0,
0,
22.235811205342845
]
] | [
[
0,
0,
7.499999999999998
],
[
2.9540075547004796,
0,
7.499999999999998
],
[
1.4770037773502398,
2.5582455853417647,
7.499999999999998
],
[
4.431011332050719,
2.5582455853417647,
7.499999999999998
],
[
1.4770037773502398,
0.8527485284472549,
... | [
true,
true,
true
] | HAu12La4O | Au12HLa4O | A12B4CD | [
"Au",
"H",
"La",
"O"
] | [
0.6666666666666666,
0.05555555555555555,
0.2222222222222222,
0.05555555555555555
] | [
79,
79,
79,
79,
79,
79,
79,
79,
57,
57,
57,
57,
79,
79,
79,
79,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_39"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5940/MD_9634022536419422106245940.json | null | {"id": "MD_9634022536419422106245940", "hash": "9634022536419422106245940089887650236478508698673011089829028313401148872532618965304910058194702234611716942674549040564868685689012968715186962578130292"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1101585034794258189024873 | 11015850347942581890248734516248633436604825439322799891031543786875414220997278084072311597153123452695438777048140934704953318756042272501038503875367213 | 2025-04-16T16:47:21 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.283658 | null | null | null | null | CO_1084204377348947154955751 | 10842043773489471549557514830336338091092432088641538564952652038330858164837279294616732477140226330378051577320720710937105093056431622875043633379083224 | 11529888562024670587286750290116807134677811581405985658324581380393754029890276596402671950109722451513808837457136286776190268898809608990491524239715135 | [
[
5.446033603012578,
0,
0
],
[
2.723016801506289,
4.716403450072589,
0
],
[
0,
0,
21.670001724715913
]
] | [
[
0,
0,
7.5
],
[
2.723016801506289,
0,
7.5
],
[
1.3615084007531446,
2.3582017250362943,
7.5
],
[
4.084525202259433,
2.3582017250362943,
7.5
],
[
1.3615084007531446,
0.7860672416787647,
9.723333908238638
],
[
4.084525202259433,
0... | [
true,
true,
true
] | HORu12W4 | HORu12W4 | A12B4CD | [
"H",
"O",
"Ru",
"W"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] | [
44,
44,
44,
44,
44,
44,
44,
44,
74,
74,
74,
74,
44,
44,
44,
44,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_562"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/0623/MD_1284761379947685364500623.json | null | {"id": "MD_1284761379947685364500623", "hash": "12847613799476853645006231993917023181860122880210669346939682527553203453330995577221089840576688273082555555148016973508191613327146504767496263227916171"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1101296541838559963048000 | 11012965418385599630480002195710438366355417822768248241439205467643337098336349416142507818753118557422151085836363364214429283824564721189389327601302800 | 2025-04-16T21:43:16 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.450031 | null | null | null | null | CO_1121499540880903139905322 | 11214995408809031399053228639707580689301400435129549987465390270068415736250879535829733458196907135102323391121894241611454889248404755747089950014174262 | 10012677975719789198811301995155340148887859464045353503083951948666436532607770959221197843946282685380454043629877075661245308791608003227041473001016358 | [
[
5.1297989863755085,
0,
0
],
[
-2.5648994931877542,
4.442536238508854,
0
],
[
0,
0,
21.282694999833176
]
] | [
[
0,
0,
7.499999999999999
],
[
2.5648994931877542,
0,
7.499999999999999
],
[
1.2824497465938773,
2.2212681192544266,
7.499999999999999
],
[
-1.282449746593877,
2.2212681192544266,
7.499999999999999
],
[
2.5648994931877542,
1.4808454128362845,
... | [
true,
true,
true
] | HNi12ORh4 | HNi12ORh4 | A12B4CD | [
"H",
"Ni",
"O",
"Rh"
] | [
0.05555555555555555,
0.6666666666666666,
0.05555555555555555,
0.2222222222222222
] | [
28,
28,
28,
45,
28,
28,
28,
45,
28,
28,
28,
45,
28,
28,
28,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_635"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5073/MD_2295939573953692787365073.json | null | {"id": "MD_2295939573953692787365073", "hash": "2295939573953692787365073757248681628811845728708394342007496499025191008660504019136974412208252763833534485492875154287297298720993893763811765626230527"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5500777172506613819212100 | 5500777172506613819212100344613936271746055612391327767167086070511033305385270513280218328452334858745242917135696754455756608617467824100691925461828340 | 2025-04-16T16:22:12 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.756664 | null | null | null | null | CO_8564552756591819105175899 | 8564552756591819105175899656188029838583954537153853140960350349502975168637527503566038314597199654389369795775961927377838917785151412229530874585716813 | 12845983365643545800028785264656982117447973185424857443412720853686581494250202790143459200387347386804421913284015570412342275522140096870658683801165401 | [
[
5.599477201867523,
0,
0
],
[
-2.7997386009337615,
4.8492895047290805,
0
],
[
0,
0,
21.857930985461373
]
] | [
[
0,
0,
7.5
],
[
2.7997386009337615,
0,
7.5
],
[
1.399869300466881,
2.4246447523645407,
7.5
],
[
-1.3998693004668807,
2.4246447523645407,
7.5
],
[
2.7997386009337615,
1.6164298349096937,
9.785976995153792
],
[
-7.771561172376096e-16... | [
true,
true,
true
] | HMo4OPd12 | HMo4OPd12 | A12B4CD | [
"H",
"Mo",
"O",
"Pd"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
] | [
46,
46,
46,
42,
46,
46,
46,
42,
46,
46,
46,
42,
46,
46,
46,
42,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_16"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/8488/MD_9443256386112135852978488.json | null | {"id": "MD_9443256386112135852978488", "hash": "944325638611213585297848869243523421137040766255783957402420683245285232700444421563885925442184626808108177568398084134194507951793583172957312942622285"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5499559745772458423224106 | 5499559745772458423224106126241345493226428261199050341943879438454806374948536782714983670500990358250647462318280029043583340897348365066089868016803050 | 2025-04-17T18:06:06 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.950629 | null | null | null | null | CO_9316916562452304781577314 | 931691656245230478157731455330079162076900493335527371545519723131580294269402270628822967849758654112008910793697926994007725476484141230595345057762091 | 13137144025587068251030481188511230228444952325144973489498139575720272480730503198911419749474389497149676664856268381612099634378352232485275006590705288 | [
[
5.160336127687838,
0,
0
],
[
2.580168063843919,
4.468982178644286,
0
],
[
0,
0,
21.320095207042414
]
] | [
[
0,
0,
7.500000000000001
],
[
2.580168063843919,
0,
7.500000000000001
],
[
1.2900840319219595,
2.234491089322143,
7.500000000000001
],
[
3.8702520957658786,
2.234491089322143,
7.500000000000001
],
[
1.2900840319219595,
0.7448303631073809,
... | [
true,
true,
true
] | HCu14OPd2 | Cu14HOPd2 | A14B2CD | [
"Cu",
"H",
"O",
"Pd"
] | [
0.7777777777777778,
0.05555555555555555,
0.05555555555555555,
0.1111111111111111
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
46,
46,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_108"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/3168/MD_6827795203968323166413168.json | null | {"id": "MD_6827795203968323166413168", "hash": "6827795203968323166413168043651563870775523188772040573135175738281445044640604137225200328578422054910982002861152940664077591870745644261733093138952064"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5523247201073897481873240 | 5523247201073897481873240647721619222276937981621264405345026177848471090008878276234654698550512741612451817133170576540266315063469263779621682238237868 | 2025-04-16T20:47:45 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.633918 | null | null | null | null | CO_7742775134871164894996815 | 7742775134871164894996815600636272441248680587315831481955119181880355769474283118443457313088893241747263329167812289826479220324256306303576446424154720 | 2372738377636250710190209753605856068975836620766311863689792868385823177847439226938080915908010587434993659844620848760875081290685347717231239277570436 | [
[
5.589876706255519,
0,
0
],
[
-2.794938353127759,
4.840975231640164,
0
],
[
0,
0,
21.846172827697753
]
] | [
[
0,
0,
7.5
],
[
1.3322676295501878e-15,
4.840975231640163,
7.5
],
[
1.3974691765638803,
2.4204876158200817,
7.5
],
[
-1.3974691765638796,
2.420487615820082,
7.5
],
[
2.79493835312776,
1.6136584105467209,
9.782057609232584
],
[
9.99... | [
true,
true,
true
] | HOPt12Re4 | HOPt12Re4 | A12B4CD | [
"H",
"O",
"Pt",
"Re"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] | [
78,
78,
78,
75,
78,
78,
78,
75,
78,
78,
78,
75,
78,
78,
78,
75,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_620"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/8887/MD_8804573958351535896878887.json | null | {"id": "MD_8804573958351535896878887", "hash": "8804573958351535896878887803901436431368976744846443116645823992479405713705482227425460366691534373925652381547437701187852025782326433026331000612281121"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5549602765998844812811398 | 554960276599884481281139886019570718363204954338368373028247485537551748019097769143083082664897459893958233515014395313300489647904462254741351961746681 | 2025-04-16T21:21:56 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.611652 | null | null | null | null | CO_1244593302898520719083871 | 12445933028985207190838716321337569394438578399121680425896380569094388628860431454129888222879224895501777803646885898052563535115771711427913039484739738 | 1601068636459201446458844361448564336936871356656066922358028686274584060001211567676953401741133594617766113014956273415862150545100918139367607435314328 | [
[
5.43710350357356,
0,
0
],
[
-2.71855175178678,
4.708669757100078,
0
],
[
0,
0,
21.659064631226958
]
] | [
[
0,
0,
7.5
],
[
2.71855175178678,
1.1102230246251565e-16,
7.5
],
[
1.3592758758933896,
2.354334878550039,
7.5
],
[
-1.35927587589339,
2.354334878550039,
7.5
],
[
2.718551751786779,
1.5695565857000262,
9.719688210408986
],
[
0,
... | [
true,
true,
true
] | HORh12Ru4 | HORh12Ru4 | A12B4CD | [
"H",
"O",
"Rh",
"Ru"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] | [
45,
45,
45,
44,
45,
45,
45,
44,
45,
45,
45,
44,
45,
45,
45,
44,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_231"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7191/MD_5152006344691534358727191.json | null | {"id": "MD_5152006344691534358727191", "hash": "5152006344691534358727191682209851437790300186399449635907251274449620145815525814687780913253222258117551326202414276204671258878969070278220645773434575"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5549431065345922591280172 | 5549431065345922591280172377607856090140888243042193350729429437762912386113616061150271585590937911426541158489417347497847518584530171600007517039519932 | 2025-04-16T21:51:46 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.434026 | null | null | null | null | CO_6844724886241434411497469 | 6844724886241434411497469432503559185531133901693600042832201446976784688285241130959701755727132935188428025786825583837875809448049496121561216731114425 | 3895032047495876578224789172742191956485852435032036669876076095490184159107824068002162434505509775080690154622740053457241212446234013632005511817997404 | [
[
5.065800980594736,
0,
0
],
[
-2.532900490297368,
4.387112339711162,
0
],
[
0,
0,
21.204313770473888
]
] | [
[
0,
0,
7.500000000000001
],
[
2.532900490297368,
0,
7.500000000000001
],
[
1.266450245148684,
2.193556169855581,
7.500000000000001
],
[
-1.266450245148684,
2.193556169855581,
7.500000000000002
],
[
2.532900490297368,
1.4623707799037209,
9.... | [
true,
true,
true
] | HNi13OZn3 | HNi13OZn3 | A13B3CD | [
"H",
"Ni",
"O",
"Zn"
] | [
0.05555555555555555,
0.7222222222222222,
0.05555555555555555,
0.16666666666666666
] | [
28,
28,
28,
30,
28,
28,
28,
30,
28,
28,
28,
30,
28,
28,
28,
28,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_554"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5754/MD_8335624398145123884005754.json | null | {"id": "MD_8335624398145123884005754", "hash": "8335624398145123884005754109777800213187274799748449453246958316305633285361070556692839416603878371725100607377429857405798533189699344380237369655510604"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5551790382865805884237619 | 5551790382865805884237619236411702425988964177955822008730262257232165198198176978211312783069676037815889241032187198230589453273279775175563481456784484 | 2025-04-16T15:43:54 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.358233 | null | null | null | null | CO_1118512871657547519021385 | 11185128716575475190213852943101929241786019799523462652405035812303330665345983448822157361432463985736974930773742384527468581466885017482924835335195000 | 3569040882889459196613239685572917885342239424408742115044617029922632319070891380093887249740533745768806711875102144129804975058905792791340342570471582 | [
[
5.439783016909327,
0,
0
],
[
2.7198915084546633,
4.710990283718631,
0
],
[
0,
0,
21.662346351442764
]
] | [
[
0,
0,
7.500000000000001
],
[
2.7198915084546633,
0,
7.500000000000001
],
[
1.3599457542273317,
2.3554951418593153,
7.500000000000001
],
[
4.079837262681995,
2.3554951418593153,
7.500000000000001
],
[
1.3599457542273317,
0.7851650472864384,
... | [
true,
true,
true
] | HAu4ORh12 | Au4HORh12 | A12B4CD | [
"Au",
"H",
"O",
"Rh"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
] | [
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
79,
79,
79,
79,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_698"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7744/MD_1249665916360296349717744.json | null | {"id": "MD_1249665916360296349717744", "hash": "12496659163602963497177443099401465504110937759172429128579536060507545411112746274270220052121792602916730203136704907860350864000541060190678194949381682"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1048788529070256403743470 | 10487885290702564037434707754767156971882238234802445074810083795382957681366251885570608359797332324003133318133600057139142846552668338057709790271253592 | 2025-04-16T16:05:10 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.631478 | null | null | null | null | CO_3871881046788238453757080 | 3871881046788238453757080055938537933550448976282702592000620239711460253777572865320967208938146608658169407541753785187059675213904091536074793503537760 | 5427542774726087708920050001775473685438799028306842408846390385410858727441203408392849169980684142934360837473184101590221165824760382727695267461128132 | [
[
5.1202895716889225,
0,
0
],
[
-2.5601447858444613,
4.43430084381515,
0
],
[
0,
0,
21.271048392965845
]
] | [
[
0,
0,
7.500000000000001
],
[
2.5601447858444613,
0,
7.500000000000001
],
[
1.280072392922231,
2.217150421907575,
7.500000000000001
],
[
-1.2800723929222304,
2.217150421907575,
7.500000000000001
],
[
2.5601447858444613,
1.4781002812717166,
... | [
true,
true,
true
] | HNi12ORu4 | HNi12ORu4 | A12B4CD | [
"H",
"Ni",
"O",
"Ru"
] | [
0.05555555555555555,
0.6666666666666666,
0.05555555555555555,
0.2222222222222222
] | [
28,
28,
28,
44,
28,
28,
28,
44,
28,
28,
28,
44,
28,
28,
28,
44,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_44"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7072/MD_2668349333060855936147072.json | null | {"id": "MD_2668349333060855936147072", "hash": "2668349333060855936147072409400649437030243826199576241181726420413262811976495387680223564182777759489563669242968985808910547987972866199212835398134325"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5571201340657861856384227 | 5571201340657861856384227608563289569526893551701053920212383476915543205687757718579137811461235088345663825745357677134175064969561732443129489406798789 | 2025-04-16T16:24:37 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.499809 | null | null | null | null | CO_2107568406892946529014086 | 2107568406892946529014086466453754967101077032484969326449789970432105200398290089567744261617426744932811234142619938720287840233812395636540462709899864 | 5300108630894175214732178064124893980247442208555015008735657009465483280845942979184233645596138139523410683060897044618641851160894544946861647801887179 | [
[
4.986636285729179,
0,
0
],
[
2.4933181428645894,
4.318553702874745,
0
],
[
0,
0,
21.107357216442015
]
] | [
[
0,
0,
7.5
],
[
2.4933181428645894,
0,
7.5
],
[
1.2466590714322947,
2.1592768514373724,
7.5
],
[
3.739977214296884,
2.1592768514373724,
7.5
],
[
1.2466590714322945,
0.7197589504791241,
9.535785738814004
],
[
3.739977214296884,
... | [
true,
true,
true
] | HAl4Ni12O | Al4HNi12O | A12B4CD | [
"Al",
"H",
"Ni",
"O"
] | [
0.2222222222222222,
0.05555555555555555,
0.6666666666666666,
0.05555555555555555
] | [
28,
28,
28,
28,
28,
28,
28,
28,
13,
13,
13,
13,
28,
28,
28,
28,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_387"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6505/MD_1121676794523407484706505.json | null | {"id": "MD_1121676794523407484706505", "hash": "11216767945234074847065054806747774770981705731366316160916480657812539678055753737567149845997344484670706128872844619438610939460057801416414106934088456"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1104821402890289385409549 | 11048214028902893854095497219234006032541263957442575438106454706843549074318276822609745835552174100813016691310364476172419537063404444328536952095451783 | 2025-04-16T19:57:30 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.673883 | null | null | null | null | CO_1123434387278241040442344 | 11234343872782410404423446108573199003288465102936402789568975761689396071539044898826936223053775519124469555844786917025648907190646493849836067746442870 | 4923182943427045295341631523708383136561647815794922378746798951484429381952503434770371116810407639856006385957427226484760383041392621067169033650211007 | [
[
5.640579177924422,
0,
0
],
[
2.820289588962211,
4.884884860140094,
0
],
[
0,
0,
21.908270419841124
]
] | [
[
0,
0,
7.500000000000002
],
[
2.820289588962211,
0,
7.500000000000002
],
[
1.4101447944811054,
2.442442430070047,
7.500000000000002
],
[
4.230434383443316,
2.442442430070047,
7.500000000000002
],
[
1.4101447944811052,
0.8141474766900156,
9... | [
true,
true,
true
] | HAg4OPt12 | Ag4HOPt12 | A12B4CD | [
"Ag",
"H",
"O",
"Pt"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
] | [
78,
78,
78,
78,
78,
78,
78,
78,
47,
47,
47,
47,
78,
78,
78,
78,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_41"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6302/MD_1071049606901961956566302.json | null | {"id": "MD_1071049606901961956566302", "hash": "10710496069019619565663027520784772604539967741686252450154737123017920253366386064751287831960241961699045967410150073223136735236846012897354677354923027"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1107665996449181908069278 | 11076659964491819080692785284542236591790316954735322875639467739609271231260816692803358373018212751113509636105234634694499145033762892173659934267504245 | 2025-04-16T18:47:35 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.211493 | null | null | null | null | CO_3186909173064884460756562 | 318690917306488446075656282899940785914688102190795763127570251765915542432972815880654921963187429610688173629342601246204852173625280326034906294413383 | 7337546813943443165852721077628687609717072450987484779768499327924686645472348124105021519786220407115337056556812354312879177129161074263083038377072827 | [
[
5.268298128111449,
0,
0
],
[
-2.6341490640557246,
4.56248001365452,
0
],
[
0,
0,
21.452321113366406
]
] | [
[
0,
0,
7.500000000000001
],
[
2.634149064055724,
0,
7.500000000000002
],
[
1.3170745320278618,
2.28124000682726,
7.500000000000001
],
[
-1.3170745320278623,
2.28124000682726,
7.500000000000001
],
[
2.6341490640557237,
1.5208266712181733,
9... | [
true,
true,
true
] | HCu12Mn4O | Cu12HMn4O | A12B4CD | [
"Cu",
"H",
"Mn",
"O"
] | [
0.6666666666666666,
0.05555555555555555,
0.2222222222222222,
0.05555555555555555
] | [
29,
29,
29,
25,
29,
29,
29,
25,
29,
29,
29,
25,
29,
29,
29,
25,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_682"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/4256/MD_8823941396048205645564256.json | null | {"id": "MD_8823941396048205645564256", "hash": "8823941396048205645564256654407293228761506273808306649404322187407484683865802229172079673621758497976693054737305432521397010890583066590513054728897927"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1108597598336124908942674 | 11085975983361249089426748491960008878018144683604954576372089761885365260510036517847689748982514347184192407528220255728573868683669009127682761106304928 | 2025-04-16T16:29:11 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.948622 | null | null | null | null | CO_1260017591050666811415062 | 12600175910506668114150622972870566855163044951656839813289385769274169081217391653909087980183794423899522814130328525932834174059037968096203587655841476 | 5500639516459223061197840572803598141875780929044654253379843178837913342978991670411694808525739246804087172574536914287810414550853118413519776212781925 | [
[
5.562135602235721,
0,
0
],
[
-2.7810678011178607,
4.816950730829992,
0
],
[
0,
0,
21.812197052822768
]
] | [
[
0,
0,
7.5
],
[
2.7810678011178607,
0,
7.5
],
[
1.3905339005589303,
2.408475365414996,
7.5
],
[
-1.3905339005589303,
2.408475365414996,
7.5
],
[
2.7810678011178607,
1.6056502436099973,
9.770732350940921
],
[
3.3306690738754696e-16,... | [
true,
true,
true
] | HOPt13V3 | HOPt13V3 | A13B3CD | [
"H",
"O",
"Pt",
"V"
] | [
0.05555555555555555,
0.05555555555555555,
0.7222222222222222,
0.16666666666666666
] | [
78,
78,
78,
23,
78,
78,
78,
23,
78,
78,
78,
23,
78,
78,
78,
78,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_211"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7290/MD_3671421001848590814867290.json | null | {"id": "MD_3671421001848590814867290", "hash": "3671421001848590814867290958554274250235117828801958235355189960268760385350472952801415373855996501671142867750779099079079666648422913967725872003247949"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1108103001229618680666023 | 11081030012296186806660233530984469614424631288230135334033336247033875103899455688600196693987767136850790486384616145105942064802232599000826401758884006 | 2025-04-16T18:21:24 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.55837 | null | null | null | null | CO_1183340839735157516550672 | 11833408397351575165506726522245613934421124104272827766292644768261183565773929945178303339473384607916253983634388202921991771935557287414479554896327047 | 9623715058257561238377259607036649155081297541048942395302581288686437696345959099667491104585456137255148523822826988281947411203808737827062382885369968 | [
[
5.490886429026748,
0,
0
],
[
2.745443214513374,
4.755247136832383,
0
],
[
0,
0,
21.724934993344185
]
] | [
[
0,
0,
7.499999999999999
],
[
2.745443214513374,
0,
7.499999999999999
],
[
1.372721607256687,
2.3776235684161917,
7.499999999999999
],
[
4.118164821770061,
2.3776235684161917,
7.499999999999999
],
[
1.372721607256687,
0.7925411894720639,
9... | [
true,
true,
true
] | HCr4Ir12O | Cr4HIr12O | A12B4CD | [
"Cr",
"H",
"Ir",
"O"
] | [
0.2222222222222222,
0.05555555555555555,
0.6666666666666666,
0.05555555555555555
] | [
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
24,
24,
24,
24,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_291"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/3507/MD_5470693537294605290133507.json | null | {"id": "MD_5470693537294605290133507", "hash": "5470693537294605290133507583287408702468066549459384842104678742148398213978431172311626727109376361500709757780181942031102396688741010066143129381346710"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1106342131505607737076742 | 11063421315056077370767426978512357906184896356888737185104663896215905949378506699817724632627624316395460932399702519674264046611063301813578248731585528 | 2025-04-16T18:47:34 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.458599 | null | null | null | null | CO_1084353439485359661681020 | 10843534394853596616810206136898449426110323925587217413729136499015286974774915705678813779703134532817325580029072106916586067193281690585413790498075122 | 10327256070142759239160817148713897331516180431632832646530521078189184249982675167404883207530022370102721127001760743842485292067669231592924193513153118 | [
[
5.35146871150101,
0,
0
],
[
-2.675734355750505,
4.634507851717451,
0
],
[
0,
0,
21.55418385882342
]
] | [
[
0,
0,
7.500000000000001
],
[
2.675734355750505,
0,
7.500000000000002
],
[
1.3378671778752524,
2.3172539258587257,
7.500000000000002
],
[
-1.3378671778752524,
2.3172539258587257,
7.500000000000001
],
[
2.675734355750505,
1.5448359505724838,
... | [
true,
true,
true
] | HMn4ORh12 | HMn4ORh12 | A12B4CD | [
"H",
"Mn",
"O",
"Rh"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
] | [
45,
45,
45,
25,
45,
45,
45,
25,
45,
45,
45,
25,
45,
45,
45,
25,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_402"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/0824/MD_2489107464165843818810824.json | null | {"id": "MD_2489107464165843818810824", "hash": "2489107464165843818810824054046976468090711285093706587129710376427182474721568408837869602420226723025122022598549299453395664529805733945618720806956048"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1106571466907888936552438 | 11065714669078889365524386421804363882316994371363889140261396807688124060276053258724908450604833632528832516169774109270119175113408413612878182800189796 | 2025-04-16T21:28:46 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.295458 | null | null | null | null | CO_1094906071251710213652200 | 1094906071251710213652200393316186330810059450315025312788840113717966689562616895608147217007225162870871413174926042496013865220854930228630739654442233 | 559833576865140080534065266384481568159310182502768105951231027376072424052622358833807560107580898021517665296625733932744450908534198159367146521942766 | [
[
5.497327484665272,
0,
0
],
[
-2.748663742332636,
4.760825254642534,
0
],
[
0,
0,
21.732823643203815
]
] | [
[
0,
0,
7.5
],
[
2.748663742332636,
0,
7.5
],
[
1.374331871166318,
2.380412627321267,
7.5
],
[
-1.374331871166318,
2.380412627321267,
7.5
],
[
2.748663742332636,
1.5869417515475115,
9.744274547734605
],
[
4.440892098500626e-16,
... | [
true,
true,
true
] | HGa3Ir13O | Ga3HIr13O | A13B3CD | [
"Ga",
"H",
"Ir",
"O"
] | [
0.16666666666666666,
0.05555555555555555,
0.7222222222222222,
0.05555555555555555
] | [
77,
77,
77,
31,
77,
77,
77,
31,
77,
77,
77,
31,
77,
77,
77,
77,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_386"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6169/MD_2939570542509485135216169.json | null | {"id": "MD_2939570542509485135216169", "hash": "2939570542509485135216169921781840191145714914120986551553057655918235793466722911600435510818492114356284372154688263197452280947181726954866774949870484"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1107423184914498268192481 | 11074231849144982681924819917425045818725842644948972375543826432381483456489241947455856127753947297870861915412938128150298460755133954424742357985507129 | 2025-04-16T19:07:41 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.804955 | null | null | null | null | CO_6591242181219454371405542 | 6591242181219454371405542146880741989119757939374194330684015712247804546042014636484212906076645768056523452187561428817197249556662946926837089787190117 | 7769367328809002587848298104968706387807367719799661157851944928170787285704936127763918571326066529059087592477177861107430223048031895064978578641636228 | [
[
5.8815161295883795,
0,
0
],
[
2.9407580647941898,
5.093542380991464,
0
],
[
0,
0,
22.203356715720272
]
] | [
[
0,
0,
7.499999999999999
],
[
2.9407580647941898,
0,
7.499999999999999
],
[
1.4703790323970949,
2.546771190495732,
7.499999999999999
],
[
4.411137097191284,
2.546771190495732,
7.499999999999999
],
[
1.4703790323970949,
0.848923730165244,
9... | [
true,
true,
true
] | HAg12Ir4O | Ag12HIr4O | A12B4CD | [
"Ag",
"H",
"Ir",
"O"
] | [
0.6666666666666666,
0.05555555555555555,
0.2222222222222222,
0.05555555555555555
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
77,
77,
77,
77,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_305"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9763/MD_1112592547676631658279763.json | null | {"id": "MD_1112592547676631658279763", "hash": "11125925476766316582797632071270935120654624166293979057494210626297110261072131763158419972074970657109249656987989149089466810402548558082434549778153011"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5617988896855166547532760 | 5617988896855166547532760860715134807394611576759175428127675067571439397805872664437096634352807597490419129850744349367496666421238318547055370543807930 | 2025-04-16T16:41:55 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.472532 | null | null | null | null | CO_1018885700370310742199033 | 10188857003703107421990333902550165159664988301170672418539021698556456234211531943019039755840500709542921293427468823870792903724442897606361222597563877 | 7322362832242726183591838041770624160113050842574556529745015235825667752282102658323946733865601012441671778397458725408901470748386208824414101518150132 | [
[
5.357671703802455,
0,
0
],
[
-2.6788358519012276,
4.639879800629982,
0
],
[
0,
0,
21.56178094183189
]
] | [
[
0,
0,
7.499999999999998
],
[
2.6788358519012276,
0,
7.499999999999998
],
[
1.3394179259506138,
2.319939900314991,
7.499999999999998
],
[
-1.3394179259506138,
2.319939900314991,
7.499999999999998
],
[
2.678835851901228,
1.5466266002099942,
... | [
true,
true,
true
] | HCr4ORh12 | Cr4HORh12 | A12B4CD | [
"Cr",
"H",
"O",
"Rh"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
] | [
45,
45,
45,
24,
45,
45,
45,
24,
45,
45,
45,
24,
45,
45,
45,
24,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_42"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5839/MD_1229644265650488370815839.json | null | {"id": "MD_1229644265650488370815839", "hash": "12296442656504883708158393304986525598714152016939115746572943880510530987640774189852887271127236692263982193826516720153917317548480366956827547106472778"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5613378638959407575021190 | 5613378638959407575021190145733664175345512082732340688346861413564840558105953164353876389284159316487972532231032893665908618622137544127127983731673301 | 2025-04-16T16:50:24 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.458953 | null | null | null | null | CO_1187491621446245982972475 | 11874916214462459829724751911349462125110566403878218473846282491259304944830831104343917598792704688116386482304634448656235725223632793415610553744904497 | 12183292242959425302233991758721063569333066615693700080376513279094331246826683796715609099604308172807067108997659380856057626272457965962981506622316349 | [
[
5.908015109400959,
0,
0
],
[
2.9540075547004796,
5.116491170683529,
0
],
[
0,
0,
22.235811205342845
]
] | [
[
0,
0,
7.499999999999998
],
[
2.9540075547004796,
0,
7.499999999999998
],
[
1.4770037773502398,
2.5582455853417647,
7.499999999999998
],
[
4.431011332050719,
2.5582455853417647,
7.499999999999998
],
[
1.4770037773502398,
0.8527485284472549,
... | [
true,
true,
true
] | HAu12Cd4O | Au12Cd4HO | A12B4CD | [
"Au",
"Cd",
"H",
"O"
] | [
0.6666666666666666,
0.2222222222222222,
0.05555555555555555,
0.05555555555555555
] | [
79,
79,
79,
79,
79,
79,
79,
79,
48,
48,
48,
48,
79,
79,
79,
79,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_180"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/4166/MD_2234132708241417588374166.json | null | {"id": "MD_2234132708241417588374166", "hash": "2234132708241417588374166080103078582309408077709844468780556820911047871251919856725066943106660699255472480904955485099928492318778999111416445069601122"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5613002538939889917952015 | 5613002538939889917952015746481638674232612567246923383600518382050557072283772622713306942806797772175894236140453488342520386715986662311500623202502958 | 2025-04-16T21:57:13 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.05331 | null | null | null | null | CO_1767483845348188850757694 | 1767483845348188850757694700111790610601329109677854210046457839897137687572099643736286617727311148824906557067409399236805756239894240901623169606921583 | 7477538934769597341269116626327715923450568525359312783294032221764171346615112083040002473591847185294440145814413987659916607606062897037962885714113033 | [
[
5.8531168768386,
0,
0
],
[
-2.9265584384193,
5.068947906661661,
0
],
[
0,
0,
22.168574876563632
]
] | [
[
0,
0,
7.500000000000002
],
[
2.9265584384193,
0,
7.500000000000002
],
[
1.46327921920965,
2.5344739533308305,
7.500000000000002
],
[
-1.46327921920965,
2.5344739533308305,
7.500000000000002
],
[
2.9265584384193,
1.6896493022205537,
9.8895... | [
true,
true,
true
] | HAg12OV4 | Ag12HOV4 | A12B4CD | [
"Ag",
"H",
"O",
"V"
] | [
0.6666666666666666,
0.05555555555555555,
0.05555555555555555,
0.2222222222222222
] | [
47,
47,
47,
23,
47,
47,
47,
23,
47,
47,
47,
23,
47,
47,
47,
23,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_739"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7791/MD_7095217997910304731617791.json | null | {"id": "MD_7095217997910304731617791", "hash": "7095217997910304731617791560732722156243667870015119753996946575665831085266317720221761824118800531893820786860278730947088023708780463406943849005600051"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1109125576283002854705183 | 11091255762830028547051830300938137635572736744503456298203190037464794213800656391776936735140183767727516983696140837628989281948934043705913029598639960 | 2025-04-16T20:14:25 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.516822 | null | null | null | null | CO_1330594813761586830986949 | 13305948137615868309869492787096861420963453898925710334515105194697739898575904027266400928669701995760639111544706991365543647786375817759946294711312320 | 2145724939348563161415056090465739117683419373341889742219937853814249897585342606709588702735087553038908673937893970068451824186271637183023825405966187 | [
[
5.718766523104774,
0,
0
],
[
2.859383261552387,
4.952597087320742,
0
],
[
0,
0,
22.004029969858482
]
] | [
[
0,
0,
7.5
],
[
2.859383261552387,
0,
7.5
],
[
1.4296916307761935,
2.476298543660371,
7.5
],
[
4.28907489232858,
2.476298543660371,
7.5
],
[
1.4296916307761935,
0.8254328478867903,
9.834676656619493
],
[
4.28907489232858,
0.825... | [
true,
true,
true
] | HOTl4W12 | HOTl4W12 | A12B4CD | [
"H",
"O",
"Tl",
"W"
] | [
0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.6666666666666666
] | [
74,
74,
74,
74,
74,
74,
74,
74,
81,
81,
81,
81,
74,
74,
74,
74,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_736"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7352/MD_1600529375980225176187352.json | null | {"id": "MD_1600529375980225176187352", "hash": "1600529375980225176187352090662644557300173889776985076400154867893012151148103292050238909720124510601575798352070378635928867408574314455257406988761759"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1109567112165118497133517 | 11095671121651184971335179456780921542974820895613214070675626105753641742286626297070714193537480400693743133077866626244223741346279306137772255196621277 | 2025-04-16T16:52:26 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.295309 | null | null | null | null | CO_2779624062262765745624119 | 2779624062262765745624119567677593045168590140965428496015363833581731347468430066584714535892322507516537430358678375728192652953713595614094244749094053 | 9989795185155323140051007784353641667244310414336270808729027943916553406121125340268411788628544823128065930672108317194912029499097612638733933496960565 | [
[
5.640579177924422,
0,
0
],
[
2.820289588962211,
4.884884860140094,
0
],
[
0,
0,
21.908270419841124
]
] | [
[
0,
0,
7.500000000000002
],
[
2.820289588962211,
0,
7.500000000000002
],
[
1.4101447944811054,
2.442442430070047,
7.500000000000002
],
[
4.230434383443316,
2.442442430070047,
7.500000000000002
],
[
1.4101447944811054,
0.8141474766900156,
9... | [
true,
true,
true
] | HFe2OPt14 | Fe2HOPt14 | A14B2CD | [
"Fe",
"H",
"O",
"Pt"
] | [
0.1111111111111111,
0.05555555555555555,
0.05555555555555555,
0.7777777777777778
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
26,
26,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_36"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/4535/MD_1944208120791946010784535.json | null | {"id": "MD_1944208120791946010784535", "hash": "1944208120791946010784535776468321257222239622711444703565252328674479032230133972527217680593110673271204196318714138267211228500394984286527904217152164"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1110814059378197693423406 | 1110814059378197693423406649303067974435714278494335596006605716118711091928011433245126011701474688604510546379132861349846249395135946538062262372075712 | 2025-04-17T17:35:57 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.123806 | null | null | null | null | CO_6833501176651522750036457 | 6833501176651522750036457328077287324985108783662147445251694713711917337716869479960558511631807662082533198998305807761202531379404223608088211161354902 | 12760174871660257949954770567761692441116994122026067314620430350243055533379454633396231518479819239687354968018529100458972758576358116558483505223719881 | [
[
5.829413370245331,
0,
0
],
[
-2.9147066851226655,
5.048420067793118,
0
],
[
0,
0,
22.139544128429527
]
] | [
[
0,
0,
7.499999999999998
],
[
2.9147066851226655,
0,
7.499999999999998
],
[
1.4573533425613325,
2.5242100338965585,
7.499999999999998
],
[
-1.4573533425613325,
2.5242100338965585,
7.499999999999998
],
[
2.9147066851226655,
1.6828066892643725,
... | [
true,
true,
true
] | HAu12OPt4 | Au12HOPt4 | A12B4CD | [
"Au",
"H",
"O",
"Pt"
] | [
0.6666666666666666,
0.05555555555555555,
0.05555555555555555,
0.2222222222222222
] | [
79,
79,
79,
78,
79,
79,
79,
78,
79,
79,
79,
78,
79,
79,
79,
78,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_258"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5863/MD_1326918579045463268785863.json | null | {"id": "MD_1326918579045463268785863", "hash": "13269185790454632687858639834645542153388147537885312676932090241279472969870259946904785615675546671633240370889893514071161953593322440636001731615568802"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5633550883762614432847124 | 5633550883762614432847124201148993128174326293285887974236531979511180136952166770991893670699972540608394068697413313997083270914543575568193431013019357 | 2025-04-16T17:11:09 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.360821 | null | null | null | null | CO_4213600045111543574856189 | 4213600045111543574856189611926909443841250170473954468414180369534461673090391591867773220404157209188176035481678562726222414871615034288858724507744253 | 2778657818539410852579992920399271361880780716703531502371641764712196704786578114480742019673725020797013393014201051642491259217673398230932969098948995 | [
[
5.605703266313705,
0,
0
],
[
-2.8028516331568527,
4.854681434705073,
0
],
[
0,
0,
21.86555632596079
]
] | [
[
0,
0,
7.5
],
[
2.802851633156852,
0,
7.5
],
[
1.4014258165784255,
2.4273407173525365,
7.5
],
[
-1.4014258165784264,
2.4273407173525365,
7.5
],
[
2.802851633156851,
1.618227144901691,
9.788518775320263
],
[
-1.6653345369377348e-15,... | [
true,
true,
true
] | HORh13Zr3 | HORh13Zr3 | A13B3CD | [
"H",
"O",
"Rh",
"Zr"
] | [
0.05555555555555555,
0.05555555555555555,
0.7222222222222222,
0.16666666666666666
] | [
45,
45,
45,
40,
45,
45,
45,
40,
45,
45,
45,
40,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_347"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/3555/MD_8672985037055042279563555.json | null | {"id": "MD_8672985037055042279563555", "hash": "8672985037055042279563555744979760161859040345153788961777291799435754838054283137467341958060403443845722772804035871579168599844380087025144750095883554"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5625880728963870819919766 | 5625880728963870819919766449770448228637825045322068940219164720743048618636780776882029277608791030670904150389548908104172709788792928131437904416614476 | 2025-04-16T16:20:57 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.740319 | null | null | null | null | CO_1158541335547799212529877 | 11585413355477992125298778917254788715475771275660228206171721714441991220540495118212524985893466704228360247996901155832947140033522043544458720668747872 | 2132489145869229706362792628983244667306144561141129349709539330931003576797083394955136382390873233302374800733577985403608591833896109748762145083346022 | [
[
5.908015109400959,
0,
0
],
[
2.9540075547004796,
5.116491170683529,
0
],
[
0,
0,
22.235811205342845
]
] | [
[
0,
0,
7.499999999999998
],
[
2.9540075547004796,
0,
7.499999999999998
],
[
1.4770037773502398,
2.5582455853417647,
7.499999999999998
],
[
4.431011332050719,
2.5582455853417647,
7.499999999999998
],
[
1.4770037773502398,
0.8527485284472549,
... | [
true,
true,
true
] | HAu12Ir4O | Au12HIr4O | A12B4CD | [
"Au",
"H",
"Ir",
"O"
] | [
0.6666666666666666,
0.05555555555555555,
0.2222222222222222,
0.05555555555555555
] | [
79,
79,
79,
79,
79,
79,
79,
79,
77,
77,
77,
77,
79,
79,
79,
79,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_515"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5100/MD_1311614114247874707995100.json | null | {"id": "MD_1311614114247874707995100", "hash": "13116141142478747079951007359377662211514098570140938812457545947796993308264740334970823822472047303872252365679667395017148055051772565097929528377067496"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1113978036235876047601410 | 11139780362358760476014101472388668693192770960218554284184337597220173218032148887877122947835919170997283919755219139234307235235129758849223434227134133 | 2025-04-16T21:30:02 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.449151 | null | null | null | null | CO_5237271580903839860613594 | 5237271580903839860613594457232745418553071838994482089262538930395967173557180184059377063677114212812815698786419818480259220626432174762229364185967287 | 947086369638037451139373468740731257974717260908517811340853287942456447953397056096598623983535656168577366730472964393719799802569344342006225223543410 | [
[
5.160336127687838,
0,
0
],
[
2.580168063843919,
4.468982178644286,
0
],
[
0,
0,
21.320095207042414
]
] | [
[
0,
0,
7.500000000000001
],
[
2.580168063843919,
0,
7.500000000000001
],
[
1.2900840319219595,
2.234491089322143,
7.500000000000001
],
[
3.8702520957658786,
2.234491089322143,
7.500000000000001
],
[
1.2900840319219595,
0.7448303631073809,
... | [
true,
true,
true
] | HCu12Ni4O | Cu12HNi4O | A12B4CD | [
"Cu",
"H",
"Ni",
"O"
] | [
0.6666666666666666,
0.05555555555555555,
0.2222222222222222,
0.05555555555555555
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_382"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9119/MD_1207946109268689110919119.json | null | {"id": "MD_1207946109268689110919119", "hash": "12079461092686891109191191393619593947785779952069644685041109052748172260307655954000055692923174484703502558344725329520204206158014552002372703694990791"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5661309720144646423202337 | 5661309720144646423202337201482631982084031450702473286427681351989031928879102407287604401669547105946090822663636118521949736436973140886385130758451477 | 2025-04-16T21:37:22 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.788013 | null | null | null | null | CO_2919776875297562572459101 | 2919776875297562572459101133597682607933541560450213605597017155269608907124951331714701365976036382761966849436621063438873292631041796583488483777678587 | 3461330821852691639028991029555368387222911482189446434965055600600087481122068133409595920336629159739863440959163316571885454228734284296054282930148120 | [
[
5.620831368326884,
0,
0
],
[
-2.810415684163442,
4.867782755359528,
0
],
[
0,
0,
21.88408439131532
]
] | [
[
0,
0,
7.5
],
[
2.8104156841634413,
3.3306690738754696e-16,
7.5
],
[
1.4052078420817202,
2.4338913776797644,
7.5
],
[
-1.405207842081721,
2.433891377679764,
7.5
],
[
2.8104156841634413,
1.62259425178651,
9.794694797105107
],
[
-2.2... | [
true,
true,
true
] | HOPd4Pt12 | HOPd4Pt12 | A12B4CD | [
"H",
"O",
"Pd",
"Pt"
] | [
0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.6666666666666666
] | [
78,
78,
78,
46,
78,
78,
78,
46,
78,
78,
78,
46,
78,
78,
78,
46,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_235"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/1651/MD_9693269736978448346141651.json | null | {"id": "MD_9693269736978448346141651", "hash": "9693269736978448346141651250989444212579269083995328278418587657584957394051646752565186888271678310227007688847631141804406178011348703296772144954892201"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1112693396608836767599518 | 11126933966088367675995189971416557008432510086683448007421194012135830815775342205458518307093966894895146139101043367265375422409000151762398954958110146 | 2025-04-16T21:57:13 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.526743 | null | null | null | null | CO_8798874450437210443065831 | 8798874450437210443065831060764937167656271288311739322696699766004347285883101574974730294632434652048650794884771497837267843524562586477967394670059269 | 10014338193181461966935413268959219147195250153641710766700310899209942195272496492432158293987703640166535670602094586486685736475323219426419998615396082 | [
[
4.986636285729179,
0,
0
],
[
2.4933181428645894,
4.318553702874745,
0
],
[
0,
0,
21.107357216442015
]
] | [
[
0,
0,
7.5
],
[
2.4933181428645894,
0,
7.5
],
[
1.2466590714322947,
2.1592768514373724,
7.5
],
[
3.739977214296884,
2.1592768514373724,
7.5
],
[
1.2466590714322947,
0.7197589504791241,
9.535785738814004
],
[
3.739977214296884,
... | [
true,
true,
true
] | HFe2Ni14O | Fe2HNi14O | A14B2CD | [
"Fe",
"H",
"Ni",
"O"
] | [
0.1111111111111111,
0.05555555555555555,
0.7777777777777778,
0.05555555555555555
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_430"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/4781/MD_2711030497203589547814781.json | null | {"id": "MD_2711030497203589547814781", "hash": "2711030497203589547814781219578631490005585640486055403148909048033370032178588893209332509632391698571720176140184927369822090694549036719629828777874815"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1117069311267852491205205 | 11170693112678524912052059466662968296667120137278497703113593716176729433630090029108819475396455695241304184777629281200554703390766355691935474530956377 | 2025-04-16T19:57:36 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.024292 | null | null | null | null | CO_9257916139772437642400039 | 9257916139772437642400039151853127726748123600033574559928899805372735729169198042787240461048532331078697727752742264146115064396215294906897208528869497 | 11749280525516577927273362126478469262158606970361846185373525818433867895421306628780568846298676446447213110768424422346390451102051428365489021509175221 | [
[
5.599477201867523,
0,
0
],
[
-2.7997386009337615,
4.8492895047290805,
0
],
[
0,
0,
21.857930985461373
]
] | [
[
0,
0,
7.5
],
[
2.7997386009337615,
0,
7.5
],
[
1.399869300466881,
2.4246447523645407,
7.5
],
[
-1.3998693004668807,
2.4246447523645407,
7.5
],
[
2.7997386009337615,
1.6164298349096937,
9.785976995153792
],
[
-7.771561172376096e-16... | [
true,
true,
true
] | HMo3OPd13 | HMo3OPd13 | A13B3CD | [
"H",
"Mo",
"O",
"Pd"
] | [
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.7222222222222222
] | [
46,
46,
46,
42,
46,
46,
46,
42,
46,
46,
46,
42,
46,
46,
46,
46,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_55"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/0033/MD_1271797745467095027980033.json | null | {"id": "MD_1271797745467095027980033", "hash": "12717977454670950279800338899474211701388257261612313047289361212370176864668101215891015917552728450171761315673287634660998298018880851514697157863309198"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1116989988429901424307007 | 11169899884299014243070079346266510574505375682050735455804057149156471222706386946555157756496774104897389578090978939530088278109974122309733482231786223 | 2025-04-16T21:14:40 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.742215 | null | null | null | null | CO_6851738124719216722303496 | 6851738124719216722303496448832130008814199179703979416152721375701730870779705419472094582301276028008183062585848999834432034591361927313533598412171714 | 8304378355432385699395334973689728788457949296857173645529366026727978781920867173846775988612357618680088007762128750008158834171209942963645311130360793 | [
[
5.718766523104774,
0,
0
],
[
2.859383261552387,
4.952597087320742,
0
],
[
0,
0,
22.004029969858482
]
] | [
[
0,
0,
7.5
],
[
2.859383261552387,
0,
7.5
],
[
1.4296916307761935,
2.476298543660371,
7.5
],
[
4.28907489232858,
2.476298543660371,
7.5
],
[
1.4296916307761935,
0.8254328478867903,
9.834676656619493
],
[
4.28907489232858,
0.825... | [
true,
true,
true
] | HOPd4W12 | HOPd4W12 | A12B4CD | [
"H",
"O",
"Pd",
"W"
] | [
0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.6666666666666666
] | [
74,
74,
74,
74,
74,
74,
74,
74,
46,
46,
46,
46,
74,
74,
74,
74,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_508"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/1530/MD_6269841087254640291321530.json | null | {"id": "MD_6269841087254640291321530", "hash": "6269841087254640291321530534051027707087845614207290501029559724596039891232252870596352795882612635385611009971639425098733296484291963651811446178798312"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1117651004449100532532378 | 11176510044491005325323780707566416163728623569458511833986557391670140923871425055701298991363594947222556375824635772415266331733995714157004228516061755 | 2025-04-16T17:49:49 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.062201 | null | null | null | null | CO_4721079636114820399568611 | 4721079636114820399568611880185754674995798410483110021613600720830360579733158783200715132883711722222962490634078758574894812680117480376813380114744135 | 9510317146791063944777746006761535539277762507181840686848831558136793459198040070357724095365367329278500224573872311603853764182995772197529267245852223 | [
[
5.490886429026748,
0,
0
],
[
2.745443214513374,
4.755247136832383,
0
],
[
0,
0,
21.724934993344185
]
] | [
[
0,
0,
7.499999999999999
],
[
2.745443214513374,
0,
7.499999999999999
],
[
1.372721607256687,
2.3776235684161917,
7.499999999999999
],
[
4.118164821770061,
2.3776235684161917,
7.499999999999999
],
[
1.372721607256687,
0.7925411894720639,
9... | [
true,
true,
true
] | HIr12OTi4 | HIr12OTi4 | A12B4CD | [
"H",
"Ir",
"O",
"Ti"
] | [
0.05555555555555555,
0.6666666666666666,
0.05555555555555555,
0.2222222222222222
] | [
77,
77,
77,
77,
77,
77,
77,
77,
22,
22,
22,
22,
77,
77,
77,
77,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_493"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/8802/MD_1218535731923738478808802.json | null | {"id": "MD_1218535731923738478808802", "hash": "12185357319237384788088024377317856727205671337146152499564858498295889488851582787949671187729300065670817761484526514850046440119944133046888600670463545"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5708185113590230388248627 | 5708185113590230388248627341661229734740000216107419289788976322368456323082308803223638682983937312316624005411907714105551279931336023534597662156330520 | 2025-04-16T19:57:46 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.867272 | null | null | null | null | CO_1882988486431199211064984 | 1882988486431199211064984349534525759879987697784450483740634362852934036736073723596809755575750581582525091944434365108143311068453139396258116670210841 | 7003257282567465678441211259977183500199146601135461094777719757055500399681188632501584485818553888245342742836995953605470376171972163431155646360376103 | [
[
5.446033603012578,
0,
0
],
[
2.723016801506289,
4.716403450072589,
0
],
[
0,
0,
21.670001724715913
]
] | [
[
0,
0,
7.5
],
[
2.723016801506289,
0,
7.5
],
[
1.3615084007531446,
2.3582017250362943,
7.5
],
[
4.084525202259433,
2.3582017250362943,
7.5
],
[
1.3615084007531446,
0.7860672416787647,
9.723333908238638
],
[
4.084525202259433,
0... | [
true,
true,
true
] | HOOs4Ru12 | HOOs4Ru12 | A12B4CD | [
"H",
"O",
"Os",
"Ru"
] | [
0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.6666666666666666
] | [
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
76,
76,
76,
76,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_48"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/0012/MD_6293709324733828756270012.json | null | {"id": "MD_6293709324733828756270012", "hash": "6293709324733828756270012671577492505550316480584118767129615725000942151437885992773835995191252419633512520351303595627314229262696573206367410025488841"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5700081881601392193547675 | 5700081881601392193547675520925428959441104920399214217295815590327713611025584622706585043483194537386081169001506935206548478874886724843412732970751537 | 2025-04-16T21:38:17 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.861536 | null | null | null | null | CO_5234176708822097336697405 | 5234176708822097336697405019288608944031021880710104081118620813804839273015822264337829879875853547117110271345738690586961074374685601796972269633146620 | 6130494849273770394316568649616286490527851980972175883380932766158438893732860895049194612424384212268213321945849056317979995758238546805443838427645707 | [
[
5.439783016909327,
0,
0
],
[
2.7198915084546633,
4.710990283718631,
0
],
[
0,
0,
21.662346351442764
]
] | [
[
0,
0,
7.500000000000001
],
[
2.7198915084546633,
0,
7.500000000000001
],
[
1.3599457542273317,
2.3554951418593153,
7.500000000000001
],
[
4.079837262681995,
2.3554951418593153,
7.500000000000001
],
[
1.3599457542273317,
0.7851650472864384,
... | [
true,
true,
true
] | HAl4ORh12 | Al4HORh12 | A12B4CD | [
"Al",
"H",
"O",
"Rh"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
] | [
45,
45,
45,
45,
45,
45,
45,
45,
13,
13,
13,
13,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_333"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/1413/MD_7733594962672407141081413.json | null | {"id": "MD_7733594962672407141081413", "hash": "7733594962672407141081413728036794716249964453700490398714632849563414383375383316030257016527679190983788429884516026860495050264226864455789277269576122"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1118582482842917623701012 | 11185824828429176237010129232144367514127471552663411547935045560078177542627327693739737844304244849173881210491413792998924314180778822132215587727469128 | 2025-04-16T15:44:32 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.08296 | null | null | null | null | CO_6576075327123701893344699 | 6576075327123701893344699728908169006376404291292021541285413450103775430446262591814632156852345866046856102311462271797798327947958323046410138289825383 | 5700524398795950078204056914170109814077516007643212599507712940128300572074569024874730268276484704723211644704464646897282368373901600483559059452498000 | [
[
5.490886429026748,
0,
0
],
[
2.745443214513374,
4.755247136832383,
0
],
[
0,
0,
21.724934993344185
]
] | [
[
0,
0,
7.499999999999999
],
[
2.745443214513374,
0,
7.499999999999999
],
[
1.372721607256687,
2.3776235684161917,
7.499999999999999
],
[
4.118164821770061,
2.3776235684161917,
7.499999999999999
],
[
1.372721607256687,
0.7925411894720639,
9... | [
true,
true,
true
] | HCd4Ir12O | Cd4HIr12O | A12B4CD | [
"Cd",
"H",
"Ir",
"O"
] | [
0.2222222222222222,
0.05555555555555555,
0.6666666666666666,
0.05555555555555555
] | [
77,
77,
77,
77,
77,
77,
77,
77,
48,
48,
48,
48,
77,
77,
77,
77,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_494"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/8863/MD_7531848240672092312078863.json | null | {"id": "MD_7531848240672092312078863", "hash": "7531848240672092312078863624724548604583845418871215000126271808977708713872830586844792097996772186946332362043355112459124172504124360944874517275911921"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1120699257777739019619754 | 11206992577777390196197545679961119450607596925679005660316822225406670279967963152024323413549613117279087125186384145503131340313907273172297700961584266 | 2025-04-16T15:42:40 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.692658 | null | null | null | null | CO_1049672073574643264565646 | 10496720735746432645656460408355430208309742355379087126313590584678063020360824785637461638102422916388266067924158038502594934602682170793516696926980234 | 5915572654634926498985085353343248261942120291884086450364087144299652533428386454504452077710338638136832964293617247095607663285060275650859511900570860 | [
[
5.488747113579283,
0,
0
],
[
-2.744373556789641,
4.753394435308171,
0
],
[
0,
0,
21.72231487772161
]
] | [
[
0,
0,
7.500000000000001
],
[
2.7443735567896415,
1.1102230246251565e-16,
7.5
],
[
1.372186778394821,
2.3766972176540855,
7.5
],
[
-1.3721867783948205,
2.3766972176540855,
7.500000000000001
],
[
2.744373556789642,
1.5844648117693905,
9.740... | [
true,
true,
true
] | HIr12OTi4 | HIr12OTi4 | A12B4CD | [
"H",
"Ir",
"O",
"Ti"
] | [
0.05555555555555555,
0.6666666666666666,
0.05555555555555555,
0.2222222222222222
] | [
77,
77,
77,
22,
77,
77,
77,
22,
77,
77,
77,
22,
77,
77,
77,
22,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_540"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2597/MD_3042397302076195044302597.json | null | {"id": "MD_3042397302076195044302597", "hash": "3042397302076195044302597425354863181365056557277648854062141714957721993566945409793569187430664933292609467912299183621620980609054941821225772063289676"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1119435938312555912799847 | 11194359383125559127998478746792991448132038359410958039113145426598224967770688208237010424157663621917719202772954886636839694858806006236969496965151283 | 2025-04-16T21:28:46 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.599263 | null | null | null | null | CO_7708481964927170383955404 | 7708481964927170383955404272133765665930198694224551616887435284629881480963623926391205947091503668417855096687036158003553586486869917838035286350171229 | 5305050311974754001928749127723178548741177934504421380186127792366470280756356256976696627169341298230628837588621299260622790342442142138171003571597906 | [
[
5.890447658061918,
0,
0
],
[
-2.945223829030959,
5.101277311544173,
0
],
[
0,
0,
22.21429555941193
]
] | [
[
0,
0,
7.5
],
[
2.945223829030959,
1.1102230246251565e-16,
7.5
],
[
1.4726119145154795,
2.5506386557720866,
7.5
],
[
-1.4726119145154795,
2.5506386557720866,
7.5
],
[
2.945223829030959,
1.7004257705147245,
9.904765186470643
],
[
1.... | [
true,
true,
true
] | HAg4Au12O | Ag4Au12HO | A12B4CD | [
"Ag",
"Au",
"H",
"O"
] | [
0.2222222222222222,
0.6666666666666666,
0.05555555555555555,
0.05555555555555555
] | [
79,
79,
79,
47,
79,
79,
79,
47,
79,
79,
79,
47,
79,
79,
79,
47,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_90"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2884/MD_4254261664852047472502884.json | null | {"id": "MD_4254261664852047472502884", "hash": "4254261664852047472502884239014414773700789224741228346927625484614576284380656098195033454233744570286384123306598960778213346869295180691492124624569332"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5736014186993740610563445 | 5736014186993740610563445403524703666127199005946358863649084779325912884325165136333806108120397718605367783991356392618746715326524557361797799112916191 | 2025-04-16T18:49:16 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.708348 | null | null | null | null | CO_5784017584719979544654727 | 5784017584719979544654727335587133295097565811524725243363437906545622490032932045514223784545728598620220107080312411700940786727681602692735895707308962 | 2400379174138606553915852236997793067034055466048112998369747154596177699654844761783056868872085970439156315244938247002917232125013493519153076413253974 | [
[
5.554226130047356,
0,
0
],
[
-2.7771130650236775,
4.810100926984342,
0
],
[
0,
0,
21.80250996732465
]
] | [
[
0,
0,
7.5
],
[
2.777113065023678,
0,
7.5
],
[
1.3885565325118392,
2.405050463492171,
7.5
],
[
-1.3885565325118387,
2.405050463492171,
7.5
],
[
2.777113065023679,
1.603366975661447,
9.76750332244155
],
[
-4.440892098500626e-16,
... | [
true,
true,
true
] | HOPd12Re4 | HOPd12Re4 | A12B4CD | [
"H",
"O",
"Pd",
"Re"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] | [
46,
46,
46,
75,
46,
46,
46,
75,
46,
46,
46,
75,
46,
46,
46,
75,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_79"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5341/MD_1093145032451954691885341.json | null | {"id": "MD_1093145032451954691885341", "hash": "10931450324519546918853410480757813418609574670400656086077475584811057558610783493599721461855028493599018228737791597136800091813040136644578050425827409"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1122361452879316889439275 | 11223614528793168894392759417540363771937882769034478450087808983205774231423164106161706916117981038138084750826532983340012101121259685934885284875928922 | 2025-04-16T17:19:09 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.415273 | null | null | null | null | CO_6088805024927839724796948 | 6088805024927839724796948261889301331758982190626529196446990236409253116931372548409915444215986619187161386935560821491432793912365265392125788065214295 | 8547419803770714106505347170655760105761199268293201450736771413944380509201389166576298119883135687640975540088030769945031179839425859293153489662337511 | [
[
5.7309493910664475,
0,
0
],
[
-2.8654746955332233,
4.963147760466503,
0
],
[
0,
0,
22.018950874913383
]
] | [
[
0,
0,
7.5
],
[
2.8654746955332238,
1.1102230246251565e-16,
7.5
],
[
1.4327373477666123,
2.481573880233252,
7.5
],
[
-1.4327373477666117,
2.481573880233252,
7.5
],
[
2.865474695533224,
1.6543825868221682,
9.839650291637794
],
[
-9.... | [
true,
true,
true
] | HORh12Y4 | HORh12Y4 | A12B4CD | [
"H",
"O",
"Rh",
"Y"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] | [
45,
45,
45,
39,
45,
45,
45,
39,
45,
45,
45,
39,
45,
45,
45,
39,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_159"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2965/MD_1255480712750350959942965.json | null | {"id": "MD_1255480712750350959942965", "hash": "12554807127503509599429659606271231970784334067033444067247351724982959478348527138123011653532074214487006908872422809431297558911113630764149732468118680"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1123828695267807446386558 | 11238286952678074463865582182556722399819832235070529363704456675765375248112198493526592959308775639716141252269961350918618490554196266690542893814969180 | 2025-04-16T15:09:29 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.357662 | null | null | null | null | CO_5134543607994173358257833 | 5134543607994173358257833022381814823445951500423590448079456924582705386308067837984535955641789709055990465790746972280929542821003559573634987137279017 | 2387482089695753713979305060794404095257815685630678827661023933118657133996731357523613445156981146146938729038692424150798591945311362141866168150004575 | [
[
5.649570961031538,
0,
0
],
[
-2.8247854805157684,
4.892671972736177,
0
],
[
0,
0,
21.91928306008623
]
] | [
[
0,
0,
7.5
],
[
2.824785480515769,
0,
7.500000000000001
],
[
1.4123927402578846,
2.4463359863680885,
7.500000000000001
],
[
-1.4123927402578842,
2.4463359863680885,
7.5
],
[
2.8247854805157693,
1.6308906575787256,
9.80642768669541
],
[... | [
true,
true,
true
] | HAg4OPd12 | Ag4HOPd12 | A12B4CD | [
"Ag",
"H",
"O",
"Pd"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
] | [
46,
46,
46,
47,
46,
46,
46,
47,
46,
46,
46,
47,
46,
46,
46,
47,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_726"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2531/MD_1204824121659516402332531.json | null | {"id": "MD_1204824121659516402332531", "hash": "12048241216595164023325318508680830663479408598016070215682784011951608323238320605022853835636572051568415994480923515205121388228430973151172012510287890"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1124338747323144015904062 | 11243387473231440159040620566981900981447992709652227549166661934235384997381400307412875192567065542413295373895985612663302812788955642470477196649059680 | 2025-04-16T17:12:12 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.893664 | null | null | null | null | CO_1015038588409764316872097 | 10150385884097643168720978006371103654869802162796475997199014720046433680054341353472601999133657881646857678479357201283404377797685232559965153561314495 | 9852583672336967627320278504824266554709383002415086951260266469546041718067773670369685989821686530702958957841087756226070895012104006462955260304115952 | [
[
5.908015109400959,
0,
0
],
[
2.9540075547004796,
5.116491170683529,
0
],
[
0,
0,
22.235811205342845
]
] | [
[
0,
0,
7.499999999999998
],
[
2.9540075547004796,
0,
7.499999999999998
],
[
1.4770037773502398,
2.5582455853417647,
7.499999999999998
],
[
4.431011332050719,
2.5582455853417647,
7.499999999999998
],
[
1.4770037773502398,
0.8527485284472549,
... | [
true,
true,
true
] | HAu12Ir4O | Au12HIr4O | A12B4CD | [
"Au",
"H",
"Ir",
"O"
] | [
0.6666666666666666,
0.05555555555555555,
0.2222222222222222,
0.05555555555555555
] | [
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
77,
77,
77,
77,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_364"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2430/MD_9147492413700819965902430.json | null | {"id": "MD_9147492413700819965902430", "hash": "9147492413700819965902430559547105185135311333958893673658263477366676807616824501150886874951490036440643022969864134256724960892420908108834269783738149"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5765029389906599166781324 | 5765029389906599166781324265551060550092225790800753416065146207469583666504301604911752143482951608793145584929189493581099286135554795284584814905110638 | 2025-04-16T18:49:16 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.081157 | null | null | null | null | CO_1184433958346246591149351 | 11844339583462465911493512250443263105796429557216989580991138831470814807691095347848920296812716440573511773216730064421265450329273286902730480055906695 | 2032285895823638933582664546951624156872247116935104736418852203913869652263504925862456353392811079858024008854679104509363369061427127531889406628650295 | [
[
5.640579177924422,
0,
0
],
[
2.820289588962211,
4.884884860140094,
0
],
[
0,
0,
21.908270419841124
]
] | [
[
0,
0,
7.500000000000002
],
[
2.820289588962211,
0,
7.500000000000002
],
[
1.4101447944811054,
2.442442430070047,
7.500000000000002
],
[
4.230434383443316,
2.442442430070047,
7.500000000000002
],
[
1.4101447944811052,
0.8141474766900156,
9... | [
true,
true,
true
] | HMo4OPt12 | HMo4OPt12 | A12B4CD | [
"H",
"Mo",
"O",
"Pt"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
] | [
78,
78,
78,
78,
78,
78,
78,
78,
42,
42,
42,
42,
78,
78,
78,
78,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_745"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/4234/MD_2247009126431979878854234.json | null | {"id": "MD_2247009126431979878854234", "hash": "2247009126431979878854234503073111861714923397823417018505280041104932841640466186449461377723000194628534105725714097280036341700074376908935531988349768"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1124804647536848821099989 | 11248046475368488210999894872654213287413607188316670710781315181515782499372493850843778089621829923174122216673376126596102194339893544093385923054849931 | 2025-04-16T21:37:22 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.153532 | null | null | null | null | CO_1278072560966346139384185 | 12780725609663461393841852387491247858143357838386215445641174452015257730915070513884750304490753052267288669181979774027695026914515408809849536810261178 | 9947136095076655436913543545706786475262864854158138334693677263092608933947167324588263918047690408561798049706996073406774264901268714090172195032855827 | [
[
5.160336127687838,
0,
0
],
[
2.580168063843919,
4.468982178644286,
0
],
[
0,
0,
21.320095207042414
]
] | [
[
0,
0,
7.500000000000001
],
[
2.580168063843919,
0,
7.500000000000001
],
[
1.2900840319219595,
2.234491089322143,
7.500000000000001
],
[
3.8702520957658786,
2.234491089322143,
7.500000000000001
],
[
1.2900840319219595,
0.7448303631073809,
... | [
true,
true,
true
] | HAg2Cu14O | Ag2Cu14HO | A14B2CD | [
"Ag",
"Cu",
"H",
"O"
] | [
0.1111111111111111,
0.7777777777777778,
0.05555555555555555,
0.05555555555555555
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
47,
47,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_75"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/8683/MD_1137508125778652836628683.json | null | {"id": "MD_1137508125778652836628683", "hash": "11375081257786528366286832809219907264261531173065525284796631141741180959386559532121808643438929356847358288931993890647863504155435862843467290190127540"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1125579819092028109385678 | 11255798190920281093856789338036442918666968292912636089553654474544737608575474101713908029066067250857941010499436113769691368362680696221050932482657564 | 2025-04-16T18:03:02 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.231354 | null | null | null | null | CO_1123429446130923582271982 | 11234294461309235822719827399484809483449797324652393683808183090364550267019748328201294151446982953434738592505454695176643118454949719571854319258224103 | 10290891272347379753494391012817765379624072726148223325499659016635219332397315206452000279881823488658710791620517659611612771107278669803444078089638372 | [
[
5.3880764683472435,
0,
0
],
[
-2.6940382341736218,
4.6662110991218535,
0
],
[
0,
0,
21.59901902127399
]
] | [
[
0,
0,
7.499999999999999
],
[
2.6940382341736218,
1.1102230246251565e-16,
7.499999999999999
],
[
1.3470191170868109,
2.3331055495609268,
7.499999999999999
],
[
-1.3470191170868109,
2.3331055495609268,
7.499999999999999
],
[
2.694038234173622,
... | [
true,
true,
true
] | HMn4ORe12 | HMn4ORe12 | A12B4CD | [
"H",
"Mn",
"O",
"Re"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
] | [
75,
75,
75,
25,
75,
75,
75,
25,
75,
75,
75,
25,
75,
75,
75,
25,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_229"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7328/MD_9525089596033540713767328.json | null | {"id": "MD_9525089596033540713767328", "hash": "9525089596033540713767328936433485376127930686571502420362697462555823123256252340037537703572352658249612432580105288180521368439399058334982083188618094"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5817177784267902100330685 | 5817177784267902100330685651303484214394577373520903107959144333492360944991335967724144695178558189132538789435686547494995805642948287557246718068022210 | 2025-04-16T18:06:12 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.940994 | null | null | null | null | CO_7514980035053492295840548 | 7514980035053492295840548917101375077748250007040352603742750197068206834638076372809208543854517885346923488028843950736273449951864867512260273905130541 | 1591843461700623091859909301174973053378563963506868551499466357577582662886544498399999391276548417705003552391829262173734834517412349847677264242499111 | [
[
5.464971164037703,
0,
0
],
[
-2.732485582018852,
4.732803859006065,
0
],
[
0,
0,
21.6931954054581
]
] | [
[
0,
0,
7.499999999999999
],
[
2.7324855820188514,
0,
7.499999999999999
],
[
1.3662427910094255,
2.3664019295030325,
7.499999999999999
],
[
-1.366242791009426,
2.3664019295030325,
7.499999999999999
],
[
2.732485582018852,
1.577601286335355,
... | [
true,
true,
true
] | HNi4OPd12 | HNi4OPd12 | A12B4CD | [
"H",
"Ni",
"O",
"Pd"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
] | [
46,
46,
46,
28,
46,
46,
46,
28,
46,
46,
46,
28,
46,
46,
46,
28,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_267"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7565/MD_1566642884441413247947565.json | null | {"id": "MD_1566642884441413247947565", "hash": "1566642884441413247947565814430186342793351366557334185841260616822730627883665400769539115735842567869814996521226565544933857192702782486535800045175272"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1126499049619286295443121 | 11264990496192862954431219021720467523146481078371520288179019396001626818717577137171108705669670547701065642316762797940413757838284247225207516436158621 | 2025-04-16T20:20:45 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.39161 | null | null | null | null | CO_7143214144431768595249778 | 71432141444317685952497788101447080169434936275678066086581405590373191958509699286920094915444586523186078614562596005632148408341293281699444974466748 | 8908230883035699050091663236051806625138546423083073432139840391584166403649173690494776935837429022159468057054325268348642877520670580959598188193450778 | [
[
5.160336127687838,
0,
0
],
[
2.580168063843919,
4.468982178644286,
0
],
[
0,
0,
21.320095207042414
]
] | [
[
0,
0,
7.500000000000001
],
[
2.580168063843919,
0,
7.500000000000001
],
[
1.2900840319219595,
2.234491089322143,
7.500000000000001
],
[
3.8702520957658786,
2.234491089322143,
7.500000000000001
],
[
1.2900840319219595,
0.7448303631073809,
... | [
true,
true,
true
] | HCu14Nb2O | Cu14HNb2O | A14B2CD | [
"Cu",
"H",
"Nb",
"O"
] | [
0.7777777777777778,
0.05555555555555555,
0.1111111111111111,
0.05555555555555555
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
41,
41,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_710"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/8470/MD_1195625102280935676478470.json | null | {"id": "MD_1195625102280935676478470", "hash": "11956251022809356764784703636158710760823329065325416218409565166210983313306931307956348112637981554279823757935051396658862471522740848964297823440649280"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1127319525931259298989024 | 11273195259312592989890243345954486493589604465704844067753227120604178433180694824328606920456456613572990357638373838725872082384168907820143070382292625 | 2025-04-16T19:02:01 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.703649 | null | null | null | null | CO_9674902878587091402875996 | 9674902878587091402875996103707599026992431218307321749743756585561611252587921838688822547076151072590021364319453486339490708344319291200261557031346237 | 4373709348153932616139423796955718942866018151767711437041497560101281527609463436401520056795372128980016515063358850341817045736171961270635465443676077 | [
[
5.160336127687838,
0,
0
],
[
2.580168063843919,
4.468982178644286,
0
],
[
0,
0,
21.320095207042414
]
] | [
[
0,
0,
7.500000000000001
],
[
2.580168063843919,
0,
7.500000000000001
],
[
1.2900840319219595,
2.234491089322143,
7.500000000000001
],
[
3.8702520957658786,
2.234491089322143,
7.500000000000001
],
[
1.2900840319219595,
0.7448303631073809,
... | [
true,
true,
true
] | HCu12OPd4 | Cu12HOPd4 | A12B4CD | [
"Cu",
"H",
"O",
"Pd"
] | [
0.6666666666666666,
0.05555555555555555,
0.05555555555555555,
0.2222222222222222
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
46,
46,
46,
46,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_694"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9983/MD_3615146165577912008569983.json | null | {"id": "MD_3615146165577912008569983", "hash": "3615146165577912008569983452343601076623598639966893963128307743213318545933586597178576410757783536989685536606076872576864393622332602272681599420464283"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1128744337677323030262563 | 11287443376773230302625639181352000571619705322356894744085434643272626000527180409000928031760247018075314811926012141142109838887239676647669481597557698 | 2025-04-16T15:09:30 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.249738 | null | null | null | null | CO_7892397329945761050997964 | 789239732994576105099796459774921870870421713926730243543617004696320205728039814219588939064456142214194300007330522661125833532700164064395732430884669 | 10573893856391499589629663625080739658622376345768091712120339857609309709034525271675206417449709571938509001567259610671661125543679306963834204713831134 | [
[
5.573595041298662,
0,
0
],
[
-2.786797520649331,
4.826874896171619,
0
],
[
0,
0,
21.82623194204413
]
] | [
[
0,
0,
7.499999999999999
],
[
2.7867975206493307,
1.1102230246251565e-16,
7.5
],
[
1.393398760324665,
2.41343744808581,
7.499999999999999
],
[
-1.3933987603246656,
2.4134374480858094,
7.499999999999999
],
[
2.7867975206493307,
1.60895829872387... | [
true,
true,
true
] | HAg4Ir12O | Ag4HIr12O | A12B4CD | [
"Ag",
"H",
"Ir",
"O"
] | [
0.2222222222222222,
0.05555555555555555,
0.6666666666666666,
0.05555555555555555
] | [
77,
77,
77,
47,
77,
77,
77,
47,
77,
77,
77,
47,
77,
77,
77,
47,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_590"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5439/MD_9128859786056938719745439.json | null | {"id": "MD_9128859786056938719745439", "hash": "9128859786056938719745439566197744936175106641763071565295691550441614926407799208751637928170364581829885137191849568350758374124029157029407009765335315"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1129429252869372725995534 | 11294292528693727259955345986584580472810166441034246799418539567712734883348835510935193057092606383010777122778688423332196670000399694807807225753238293 | 2025-04-17T18:26:41 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.769776 | null | null | null | null | CO_4741069727046438719619333 | 4741069727046438719619333946553819893586932056920342326578738678025989301630426335355271993868370898179265252572110653212081193743806191815365772193284537 | 3516766914448857913018973136649240488808837046249722690532235558678249780558267899760216116265142603720763636814660345163947329617667981709576611021875323 | [
[
5.718766523104774,
0,
0
],
[
2.859383261552387,
4.952597087320742,
0
],
[
0,
0,
22.004029969858482
]
] | [
[
0,
0,
7.5
],
[
2.859383261552387,
0,
7.5
],
[
1.4296916307761935,
2.476298543660371,
7.5
],
[
4.28907489232858,
2.476298543660371,
7.5
],
[
1.4296916307761935,
0.8254328478867903,
9.834676656619493
],
[
4.28907489232858,
0.825... | [
true,
true,
true
] | HORe4W12 | HORe4W12 | A12B4CD | [
"H",
"O",
"Re",
"W"
] | [
0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.6666666666666666
] | [
74,
74,
74,
74,
74,
74,
74,
74,
75,
75,
75,
75,
74,
74,
74,
74,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_124"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6466/MD_9411344777151693832356466.json | null | {"id": "MD_9411344777151693832356466", "hash": "941134477715169383235646635817144066289214978175055899222079595997388789014687104687092963014730471563181966336436826820789225975288146451058923114691709"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1134174018254340404526662 | 11341740182543404045266623686212068685103609643909079046273855137998899649140189575092966011557998077390380185831557606987124426026697021330570522243874484 | 2025-04-16T16:07:46 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.45432 | null | null | null | null | CO_1027486114567733897188720 | 10274861145677338971887208975330549399817032078733452212787218745501016244249037393620161126261186041070586091075539145121730785771666814749710789768657809 | 1156396903867613958626249608859306016416894073683520688171602239943223692999953875707801961531741820769372339842077535278610899433030639271780079083364548 | [
[
5.8815161295883795,
0,
0
],
[
2.9407580647941898,
5.093542380991464,
0
],
[
0,
0,
22.203356715720272
]
] | [
[
0,
0,
7.499999999999999
],
[
2.9407580647941898,
0,
7.499999999999999
],
[
1.4703790323970949,
2.546771190495732,
7.499999999999999
],
[
4.411137097191284,
2.546771190495732,
7.499999999999999
],
[
1.4703790323970949,
0.848923730165244,
9... | [
true,
true,
true
] | HAg12Au4O | Ag12Au4HO | A12B4CD | [
"Ag",
"Au",
"H",
"O"
] | [
0.6666666666666666,
0.2222222222222222,
0.05555555555555555,
0.05555555555555555
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_118"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5447/MD_2298520621491901681305447.json | null | {"id": "MD_2298520621491901681305447", "hash": "2298520621491901681305447311859198987158676117668966386170308788509921968884926835390675699780144425008361719783325191719072249377448555629340513804668575"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1134001725804538936025734 | 11340017258045389360257347586698776423064580136505595771399223405670054869168706793956132422041874072036574756218124989258926645449002123971981705630961775 | 2025-04-16T18:47:35 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.472822 | null | null | null | null | CO_2767389180319288579212948 | 2767389180319288579212948625525925877312318045580199490969465070606570148069026653989165315307707720590069913662428960701848152577680252247771641105291598 | 11056699180717488474269899427521142574410257677257382251301918118084842910024195204713836415514484731222176242055643672551811254099812045369487220424322617 | [
[
5.547167226819721,
0,
0
],
[
-2.7735836134098606,
4.803987737466354,
0
],
[
0,
0,
21.79386461179896
]
] | [
[
0,
0,
7.499999999999999
],
[
2.7735836134098606,
1.1102230246251565e-16,
7.5
],
[
1.3867918067049303,
2.401993868733177,
7.5
],
[
-1.3867918067049303,
2.401993868733177,
7.499999999999999
],
[
2.773583613409861,
1.6013292458221182,
9.7646... | [
true,
true,
true
] | HAg4ORh12 | Ag4HORh12 | A12B4CD | [
"Ag",
"H",
"O",
"Rh"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
] | [
45,
45,
45,
47,
45,
45,
45,
47,
45,
45,
45,
47,
45,
45,
45,
47,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_316"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6699/MD_8329213967374987640756699.json | null | {"id": "MD_8329213967374987640756699", "hash": "8329213967374987640756699782204903815251749771681203156093122601823964737874435822798672600935079960946107755682766078672540507277212512688109331827164881"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1134511779644739133811401 | 11345117796447391338114015984528246334032086702848496376207434502885706970945282962587712457281995927282199287941001789388870693583414087316098292681222985 | 2025-04-16T16:49:28 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.896423 | null | null | null | null | CO_1274764292874844232888442 | 1274764292874844232888442943741734683746860105260861796608660115333182295356155667955004723564567713384986840568697423367697698882793765003210721299008751 | 2021010430051646939368239124532456655953819483094302864771698842736211975000889032616316825036983288069315662879496181569687049722464801650902680134596907 | [
[
5.464971164037703,
0,
0
],
[
-2.732485582018852,
4.732803859006065,
0
],
[
0,
0,
21.6931954054581
]
] | [
[
0,
0,
7.499999999999999
],
[
2.7324855820188514,
0,
7.499999999999999
],
[
1.3662427910094255,
2.3664019295030325,
7.499999999999999
],
[
-1.366242791009426,
2.3664019295030325,
7.499999999999999
],
[
2.732485582018852,
1.577601286335355,
... | [
true,
true,
true
] | HNi3OPd13 | HNi3OPd13 | A13B3CD | [
"H",
"Ni",
"O",
"Pd"
] | [
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.7222222222222222
] | [
46,
46,
46,
28,
46,
46,
46,
28,
46,
46,
46,
28,
46,
46,
46,
46,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_742"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2235/MD_5166394032872721399982235.json | null | {"id": "MD_5166394032872721399982235", "hash": "5166394032872721399982235023128135625261254270182823228306538996584847939422467183256654061751567178960394582831672997469534813815650668531926170201566386"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5865903572219622828506542 | 5865903572219622828506542949969041752523711215459193849413454611919944866953816815694093096530840559304615314113002018480307490021456405276408767805769389 | 2025-04-16T18:47:54 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.75602 | null | null | null | null | CO_6464087209487355237247452 | 6464087209487355237247452767815043431597887707719352278712412380737531224491227638787232802032469500034979457088624710284305501678608490925733273217412770 | 7017361293546457009541532797681297391892060090469141389908111594986548000949048552898400679690639105080179890858005106118356729526716170843921397973541373 | [
[
5.583507403344235,
0,
0
],
[
2.7917537016721177,
4.835459253514593,
0
],
[
0,
0,
21.83837205662282
]
] | [
[
0,
0,
7.5
],
[
2.7917537016721177,
0,
7.5
],
[
1.3958768508360588,
2.4177296267572963,
7.5
],
[
4.1876305525081765,
2.4177296267572963,
7.5
],
[
1.3958768508360588,
0.8059098755857654,
9.779457352207608
],
[
4.1876305525081765,
... | [
true,
true,
true
] | HCu4OPd12 | Cu4HOPd12 | A12B4CD | [
"Cu",
"H",
"O",
"Pd"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
] | [
46,
46,
46,
46,
46,
46,
46,
46,
29,
29,
29,
29,
46,
46,
46,
46,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_555"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2820/MD_8871452044094338272832820.json | null | {"id": "MD_8871452044094338272832820", "hash": "8871452044094338272832820523294374561655040375729087451576588218660227958219625306657559092898654986102474552944359757802042197275560302604538529008010353"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5886331609391563722685666 | 5886331609391563722685666547054916375768659543102557636776431813893082809341010942376205125502647080733538490194567686204613008647913037001099411194845494 | 2025-04-16T18:36:30 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.493267 | null | null | null | null | CO_1122641898563119543897809 | 11226418985631195438978091520149332461226496478402666613595659491777407920025277070452747350144128738475094339613721080724314360894324311314554253136393086 | 12741528107071192928090825246036187078170405375489663644156409480374263258238909439157296207653082251891676804638968446440815142221930168279104146576159796 | [
[
5.640579177924422,
0,
0
],
[
2.820289588962211,
4.884884860140094,
0
],
[
0,
0,
21.908270419841124
]
] | [
[
0,
0,
7.500000000000002
],
[
2.820289588962211,
0,
7.500000000000002
],
[
1.4101447944811054,
2.442442430070047,
7.500000000000002
],
[
4.230434383443316,
2.442442430070047,
7.500000000000002
],
[
1.4101447944811052,
0.8141474766900156,
9... | [
true,
true,
true
] | HOPt12Rh4 | HOPt12Rh4 | A12B4CD | [
"H",
"O",
"Pt",
"Rh"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_294"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/3019/MD_1025347461634751701283019.json | null | {"id": "MD_1025347461634751701283019", "hash": "1025347461634751701283019177857446556838169965590286132862279095845819529538963175192066389200243188918264067327852051803832434490141864954149513910296517"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1137504293483829688854289 | 11375042934838296888542897664018744399157714935847268780115453944891048463786623710154406980490807167976834259739764041636481063395609870748097563187622433 | 2025-04-16T16:28:13 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.848194 | null | null | null | null | CO_1209846012947376680951203 | 12098460129473766809512034997206888437112380890173917306248720974252180568735135848824667218495704698007546735654363614006592529862841666946140082764643055 | 7276749504014890329880109563866174695755142782517292168260351185038570667562368339381112606499632845002560843926440382023359982709874691871309962697556837 | [
[
5.490886429026748,
0,
0
],
[
2.745443214513374,
4.755247136832383,
0
],
[
0,
0,
21.724934993344185
]
] | [
[
0,
0,
7.499999999999999
],
[
2.745443214513374,
0,
7.499999999999999
],
[
1.372721607256687,
2.3776235684161917,
7.499999999999999
],
[
4.118164821770061,
2.3776235684161917,
7.499999999999999
],
[
1.372721607256687,
0.7925411894720639,
9... | [
true,
true,
true
] | HIr12OZr4 | HIr12OZr4 | A12B4CD | [
"H",
"Ir",
"O",
"Zr"
] | [
0.05555555555555555,
0.6666666666666666,
0.05555555555555555,
0.2222222222222222
] | [
77,
77,
77,
77,
77,
77,
77,
77,
40,
40,
40,
40,
77,
77,
77,
77,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_323"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6901/MD_8064400911603781796826901.json | null | {"id": "MD_8064400911603781796826901", "hash": "806440091160378179682690139431487830907349695468597647695603592043504030645669219049806634691024920172975555999593830266292867933286867416934513670077469"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5957570348404345979953517 | 5957570348404345979953517663116611795388556992027381920485061939572164825553077163456429188227839539758210194567630070765398573380957441986526415136297263 | 2025-04-16T16:41:55 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.505079 | null | null | null | null | CO_7992095005131771170668340 | 7992095005131771170668340703684428939347885400884107181237761742347625199093337084195998689155847406707117628988469554667912077087132956155765252464624078 | 2847593197991583612028143093672981614406055702794317063710948573384014534098856837187561371096886567276633571161559446900118396055352402035746688149019476 | [
[
5.544838006164764,
0,
0
],
[
-2.7724190030823816,
4.801970573208142,
0
],
[
0,
0,
21.79101191074746
]
] | [
[
0,
0,
7.5
],
[
2.772419003082382,
0,
7.5
],
[
1.3862095015411908,
2.400985286604071,
7.5
],
[
-1.3862095015411908,
2.400985286604071,
7.5
],
[
2.7724190030823825,
1.6006568577360474,
9.763670636915819
],
[
-5.551115123125783e-16,
... | [
true,
true,
true
] | HMo4ORe12 | HMo4ORe12 | A12B4CD | [
"H",
"Mo",
"O",
"Re"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
] | [
75,
75,
75,
42,
75,
75,
75,
42,
75,
75,
75,
42,
75,
75,
75,
42,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_19"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5477/MD_5068112320724513524515477.json | null | {"id": "MD_5068112320724513524515477", "hash": "5068112320724513524515477772223098736302958230896626134313097790063322035394253671307078950130363272376458457710785293788547357839959254082855259699340531"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1143508663107977257598579 | 11435086631079772575985793999593001143841907203875672428870363488017164445335904489187098230783741480160608521150846830482297098518465675184052149317764812 | 2025-04-16T15:44:43 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.873319 | null | null | null | null | CO_6760258931125450123838654 | 6760258931125450123838654373124609909634627337931177375423898747560442068923797174636985241302149492375893589248584011081957409092749271560939392972155591 | 8349211483424171765062649733634516930736338293550660052893217821018067102509835982509329286339398944147978781168881785433686024509271630065510401176430916 | [
[
5.589876706255519,
0,
0
],
[
-2.794938353127759,
4.840975231640164,
0
],
[
0,
0,
21.846172827697753
]
] | [
[
0,
0,
7.5
],
[
1.3322676295501878e-15,
4.840975231640163,
7.5
],
[
1.3974691765638803,
2.4204876158200817,
7.5
],
[
-1.3974691765638796,
2.420487615820082,
7.5
],
[
2.79493835312776,
1.6136584105467209,
9.782057609232584
],
[
9.99... | [
true,
true,
true
] | HOPt12Re4 | HOPt12Re4 | A12B4CD | [
"H",
"O",
"Pt",
"Re"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] | [
78,
78,
78,
75,
78,
78,
78,
75,
78,
78,
78,
75,
78,
78,
78,
75,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_307"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9306/MD_8836796703605860177539306.json | null | {"id": "MD_8836796703605860177539306", "hash": "883679670360586017753930624623158462713727184147678693543770604177715842896438897763087695121019684772186684170261124627028696580563774926411092028123338"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1144594714276271020539529 | 11445947142762710205395295935687948405848047682213144917306151410734381440214829307315243897188911549406476831840442384387541769675150506127100422610692846 | 2025-04-16T16:33:01 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.088744 | null | null | null | null | CO_1516790085046229669110837 | 1516790085046229669110837318695375979525468612934507186978381910154855387888172037730106077207244323491091989246700223328728012996644742353823045693625030 | 1209392115344777284820081088086849144899151943752913897370254718046112561477820631451524708505370542344292674159488319465395667051067336758120140656892864 | [
[
5.583507403344235,
0,
0
],
[
2.7917537016721177,
4.835459253514593,
0
],
[
0,
0,
21.83837205662282
]
] | [
[
0,
0,
7.5
],
[
2.7917537016721177,
0,
7.5
],
[
1.3958768508360588,
2.4177296267572963,
7.5
],
[
4.1876305525081765,
2.4177296267572963,
7.5
],
[
1.3958768508360588,
0.8059098755857654,
9.779457352207608
],
[
4.1876305525081765,
... | [
true,
true,
true
] | HOPd12V4 | HOPd12V4 | A12B4CD | [
"H",
"O",
"Pd",
"V"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] | [
46,
46,
46,
46,
46,
46,
46,
46,
23,
23,
23,
23,
46,
46,
46,
46,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_398"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5305/MD_3508534827037863935435305.json | null | {"id": "MD_3508534827037863935435305", "hash": "3508534827037863935435305301438788141769006612324353810681091488478891721914352268796805215579945307121068423344224414927652088648260718985570773688281886"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1147875411317648101649720 | 11478754113176481016497200306041171763270257562269110410169298513954271366156697920347855555173134442047612825383435711364682648363201580273530841852951158 | 2025-04-16T18:46:02 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.680666 | null | null | null | null | CO_8096843217675470228044171 | 809684321767547022804417194709537555710544483720729507205975946988381521520117015846163887199182842162763620065028580285589632848650506701591755867206020 | 9064694577774384891289401604447612376004316762239308123488831878030411316338986163869062118975798719180796636503723919612565117470114057745156696353210545 | [
[
5.718766523104774,
0,
0
],
[
2.859383261552387,
4.952597087320742,
0
],
[
0,
0,
22.004029969858482
]
] | [
[
0,
0,
7.5
],
[
2.859383261552387,
0,
7.5
],
[
1.4296916307761935,
2.476298543660371,
7.5
],
[
4.28907489232858,
2.476298543660371,
7.5
],
[
1.4296916307761935,
0.8254328478867903,
9.834676656619493
],
[
4.28907489232858,
0.825... | [
true,
true,
true
] | HOW16 | HOW16 | A16BC | [
"H",
"O",
"W"
] | [
0.05555555555555555,
0.05555555555555555,
0.8888888888888888
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
8,
1
] | 18 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_OH_163"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/1015/MD_1017196029317723998681015.json | null | {"id": "MD_1017196029317723998681015", "hash": "10171960293177239986810150166099776465236293710243364184178635926913861071617899035083682802395729242378661462846187069104323502800759161187356762957606216"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1146128788732314443276728 | 11461287887323144432767280017929218389437477814657022548303209792001354760349182943120583918506634439476641310545716220457494239177852125311960914664426177 | 2025-04-16T21:51:46 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.965158 | null | null | null | null | CO_5463548840191249953393292 | 5463548840191249953393292696180176252266785274690588668590023073821916253337330489369633037782094760260436064253448103719442046235326343443082317858423685 | 7253116275462343337440887993548988123731509497300321686044950344985028513511296452333234280415576201251433915334393471156762620027709132104393449703683826 | [
[
5.589876706255519,
0,
0
],
[
-2.794938353127759,
4.840975231640164,
0
],
[
0,
0,
21.846172827697753
]
] | [
[
0,
0,
7.5
],
[
1.3322676295501878e-15,
4.840975231640163,
7.5
],
[
1.3974691765638803,
2.4204876158200817,
7.5
],
[
-1.3974691765638796,
2.420487615820082,
7.5
],
[
2.79493835312776,
1.6136584105467209,
9.782057609232584
],
[
9.99... | [
true,
true,
true
] | HOPt13Re3 | HOPt13Re3 | A13B3CD | [
"H",
"O",
"Pt",
"Re"
] | [
0.05555555555555555,
0.05555555555555555,
0.7222222222222222,
0.16666666666666666
] | [
78,
78,
78,
75,
78,
78,
78,
75,
78,
78,
78,
75,
78,
78,
78,
78,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_214"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/1537/MD_1017117111392521157511537.json | null | {"id": "MD_1017117111392521157511537", "hash": "1017117111392521157511537935908910112150628470027994185926799920166669851373780454932459884571263347991929108879034789256038561753277633853402581672707557"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_6010880852666547819239173 | 6010880852666547819239173915153527024698778760109369602757072769357392212663949396729829850633858716618975106153493834583567321329726964106567142627710001 | 2025-04-16T17:57:27 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.707249 | null | null | null | null | CO_1898100852288047322832509 | 1898100852288047322832509888421141972763489568924774747939766341427544894786679140026310096838014870682415377185927555522195039771642645444124123056501652 | 10987907389392036382283572924525898256082999046836634792146548065357105872836925302630327751831236755726243309149485189697423261304926538408072402187622258 | [
[
5.598183579031005,
0,
0
],
[
-2.799091789515502,
4.84816919448974,
0
],
[
0,
0,
21.856346627526833
]
] | [
[
0,
0,
7.5
],
[
2.7990917895155025,
0,
7.5
],
[
1.3995458947577517,
2.4240845972448697,
7.5
],
[
-1.3995458947577508,
2.4240845972448697,
7.5
],
[
2.7990917895155025,
1.6160563981632468,
9.785448875842278
],
[
6.661338147750939e-16... | [
true,
true,
true
] | HOPt12Ti4 | HOPt12Ti4 | A12B4CD | [
"H",
"O",
"Pt",
"Ti"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] | [
78,
78,
78,
22,
78,
78,
78,
22,
78,
78,
78,
22,
78,
78,
78,
22,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_407"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/8810/MD_1229733966819732741978810.json | null | {"id": "MD_1229733966819732741978810", "hash": "12297339668197327419788103552142289379748464510267354646113735855680547090963468878919685910749407718811128774977968733544967697355470966092664459444161081"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_6016545195347625324901204 | 6016545195347625324901204425226943478288274471761365938729702654406114147225924748339323456825601908843187956983391195732192873947881242176368602853604899 | 2025-04-16T16:30:52 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.566698 | null | null | null | null | CO_5307773582625717186465659 | 5307773582625717186465659704120155626464657939171526024037652475850173074113955740376182074146486057725963302283386924109965205682833151235643516050950904 | 12529725124383397190630056936681018310375156037010316285844100449208979135090010030311092650769105844998636540364821591620388283830952763720036253485069603 | [
[
5.8815161295883795,
0,
0
],
[
2.9407580647941898,
5.093542380991464,
0
],
[
0,
0,
22.203356715720272
]
] | [
[
0,
0,
7.499999999999999
],
[
2.9407580647941898,
0,
7.499999999999999
],
[
1.4703790323970949,
2.546771190495732,
7.499999999999999
],
[
4.411137097191284,
2.546771190495732,
7.499999999999999
],
[
1.4703790323970949,
0.848923730165244,
9... | [
true,
true,
true
] | HAg12ORh4 | Ag12HORh4 | A12B4CD | [
"Ag",
"H",
"O",
"Rh"
] | [
0.6666666666666666,
0.05555555555555555,
0.05555555555555555,
0.2222222222222222
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_529"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/1443/MD_1241227562087837194911443.json | null | {"id": "MD_1241227562087837194911443", "hash": "12412275620878371949114439673115934205624620912913167597224680830035601054677218347171726079431667949182684244283027536000635990565086578479412512382769776"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_6005427452309491544968646 | 6005427452309491544968646042505905719373590044157379389900638430545428687173197754068178769294180652292158750605536703334597825298697056343108390296562621 | 2025-04-16T15:43:17 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.176083 | null | null | null | null | CO_2002580923805594311753641 | 2002580923805594311753641325064105115070613604598128254332533166269260656084894755173000099006754983416295316047594685386765962026448430663248513650349797 | 3551145106404768994581738049466343493912827142028900926610351870002150252300955335242542798557165157314868182163728862942043645728093533758658132308280988 | [
[
5.561584033122856,
0,
0
],
[
-2.780792016561428,
4.816473057966308,
0
],
[
0,
0,
21.81152152138057
]
] | [
[
0,
0,
7.5
],
[
2.780792016561428,
1.1102230246251564e-16,
7.500000000000001
],
[
1.390396008280714,
2.408236528983154,
7.500000000000001
],
[
-1.390396008280714,
2.408236528983154,
7.5
],
[
2.7807920165614286,
1.605491019322103,
9.7705071... | [
true,
true,
true
] | HCr4OPt12 | Cr4HOPt12 | A12B4CD | [
"Cr",
"H",
"O",
"Pt"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
] | [
78,
78,
78,
24,
78,
78,
78,
24,
78,
78,
78,
24,
78,
78,
78,
24,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_481"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/8480/MD_7069582156900526992828480.json | null | {"id": "MD_7069582156900526992828480", "hash": "7069582156900526992828480985264341269943582670285688975007044774671140446164115141364708296583194472049560106327722040204600601960068712760498048264331158"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5919632670504686280273959 | 5919632670504686280273959674186740651042981360149910824325948985330899957799430977428667128446877769595171296157903084951972549397343353241301029529358612 | 2025-04-16T17:31:19 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.269866 | null | null | null | null | CO_6205521467219687417301875 | 6205521467219687417301875524029823102193137148606130145266478100580657753942210062710985290921794201009622840901161788756403932782051175051732558263090112 | 10146086960041096203203795519077372687882898051779524687665870782526711783184349363802763115299545710060714170965694886149177242363921071514107817568489794 | [
[
5.439783016909327,
0,
0
],
[
2.7198915084546633,
4.710990283718631,
0
],
[
0,
0,
21.662346351442764
]
] | [
[
0,
0,
7.500000000000001
],
[
2.7198915084546633,
0,
7.500000000000001
],
[
1.3599457542273317,
2.3554951418593153,
7.500000000000001
],
[
4.079837262681995,
2.3554951418593153,
7.500000000000001
],
[
1.3599457542273317,
0.7851650472864384,
... | [
true,
true,
true
] | HNi4ORh12 | HNi4ORh12 | A12B4CD | [
"H",
"Ni",
"O",
"Rh"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
] | [
45,
45,
45,
45,
45,
45,
45,
45,
28,
28,
28,
28,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_735"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6006/MD_8825096796451831798526006.json | null | {"id": "MD_8825096796451831798526006", "hash": "8825096796451831798526006613031722363828592130080605414256091657076807890128487876000808432863688530553756484972361659854470604612864353177967037507361171"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1149516663630928900761956 | 11495166636309289007619569890898552980075142716682661998696835706014882979483376715164842008165495626774302659678714175175678596591695802815607634329977795 | 2025-04-16T16:04:01 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.570892 | null | null | null | null | CO_3724913227748057007166076 | 3724913227748057007166076872518455899081031326776029793309627316252345431782878453457330570070586456592358910966828346228686823323566909784280852407569917 | 10816342544546437475532537965030639808408505591420216601993377564624693577170154336979092191459834889889280411282390517368928658771638994352078955886164291 | [
[
6.53566890499214,
0,
0
],
[
3.26783445249607,
5.660055302447217,
0
],
[
0,
0,
23.004526972502607
]
] | [
[
0,
0,
7.5
],
[
3.26783445249607,
0,
7.5
],
[
1.633917226248035,
2.8300276512236087,
7.5
],
[
4.901751678744105,
2.8300276512236087,
7.5
],
[
1.6339172262480348,
0.9433425504078695,
10.16817565750087
],
[
4.9017516787441044,
0.... | [
true,
true,
true
] | HMn4OSc12 | HMn4OSc12 | A12B4CD | [
"H",
"Mn",
"O",
"Sc"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
25,
25,
25,
25,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_634"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/8272/MD_3623552708028142373408272.json | null | {"id": "MD_3623552708028142373408272", "hash": "362355270802814237340827200171686369628550934480929941633911838415729384751912507971979971919713943218706635996630317099255828458460774423047180181623522"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_6048998483822925868397156 | 6048998483822925868397156518922946800829652850466987277154761989548245110402186633135202927843695792613646786697771234961197503475467276848712907261993238 | 2025-04-16T21:43:16 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.133613 | null | null | null | null | CO_3853774750879482433251963 | 3853774750879482433251963513594473336738745450941504997945962553380294774915369104111307461525121928501408007719125746470926347323445475868421052709319806 | 5893324072275565029572123479676277947342101896428066918979856052083102271901251316570317580302763829693395027646684847959551696472701636048621862664664549 | [
[
5.439783016909327,
0,
0
],
[
2.7198915084546633,
4.710990283718631,
0
],
[
0,
0,
21.662346351442764
]
] | [
[
0,
0,
7.500000000000001
],
[
2.7198915084546633,
0,
7.500000000000001
],
[
1.3599457542273317,
2.3554951418593153,
7.500000000000001
],
[
4.079837262681995,
2.3554951418593153,
7.500000000000001
],
[
1.3599457542273317,
0.7851650472864384,
... | [
true,
true,
true
] | HIn4ORh12 | HIn4ORh12 | A12B4CD | [
"H",
"In",
"O",
"Rh"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
] | [
45,
45,
45,
45,
45,
45,
45,
45,
49,
49,
49,
49,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_82"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5847/MD_3930686044174357389355847.json | null | {"id": "MD_3930686044174357389355847", "hash": "3930686044174357389355847136517843943858393770960490357173784579182057427743954387156071158503732493972497143062538904251056077970247695962536836984940359"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_6053850758859126203354677 | 605385075885912620335467733516834533272180852179883510592062626346372698097876127006343303356011098603790133063286216379595068264460339780601972016460809 | 2025-04-16T18:47:54 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.596555 | null | null | null | null | CO_1058126279777972438004880 | 10581262797779724380048808401002761140627725958951519221064800138680714484729217394393669422873690293979314280872868081634170239023276405831604123009976034 | 12073522457233800621176033767611521741187544995081928037824241181956453968392859278126036302196330929968746175361399818512767808089302178178165174117984363 | [
[
5.908015109400959,
0,
0
],
[
2.9540075547004796,
5.116491170683529,
0
],
[
0,
0,
22.235811205342845
]
] | [
[
0,
0,
7.499999999999998
],
[
2.9540075547004796,
0,
7.499999999999998
],
[
1.4770037773502398,
2.5582455853417647,
7.499999999999998
],
[
4.431011332050719,
2.5582455853417647,
7.499999999999998
],
[
1.4770037773502398,
0.8527485284472549,
... | [
true,
true,
true
] | HAu12Ga4O | Au12Ga4HO | A12B4CD | [
"Au",
"Ga",
"H",
"O"
] | [
0.6666666666666666,
0.2222222222222222,
0.05555555555555555,
0.05555555555555555
] | [
79,
79,
79,
79,
79,
79,
79,
79,
31,
31,
31,
31,
79,
79,
79,
79,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_95"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6542/MD_2978555082822949408146542.json | null | {"id": "MD_2978555082822949408146542", "hash": "2978555082822949408146542337232413385555437902469218014027399348597272150965566705708954701135943250845711925208214530850920568623374024246052195838738691"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1153632617649430305532432 | 1153632617649430305532432254092609502305479325692897312151102900970083728958454851118981648272080499094284862837776836540119204282797565582217940209727554 | 2025-04-16T18:11:11 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.069841 | null | null | null | null | CO_7226227949282903875195394 | 7226227949282903875195394614947025771626678331411946493703973253622103325949858273964336560241817910882865998733758310721525648481229946160718730398350216 | 2449695503499757239851415171408691783365456436643364163111461983769432016867158206379840173676552027259096952017373841027434400044506098967208086091351078 | [
[
5.640579177924422,
0,
0
],
[
2.820289588962211,
4.884884860140094,
0
],
[
0,
0,
21.908270419841124
]
] | [
[
0,
0,
7.500000000000002
],
[
2.820289588962211,
0,
7.500000000000002
],
[
1.4101447944811054,
2.442442430070047,
7.500000000000002
],
[
4.230434383443316,
2.442442430070047,
7.500000000000002
],
[
1.4101447944811052,
0.8141474766900156,
9... | [
true,
true,
true
] | HOPt12Ru4 | HOPt12Ru4 | A12B4CD | [
"H",
"O",
"Pt",
"Ru"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] | [
78,
78,
78,
78,
78,
78,
78,
78,
44,
44,
44,
44,
78,
78,
78,
78,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_5"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/3331/MD_8979796426339915106693331.json | null | {"id": "MD_8979796426339915106693331", "hash": "8979796426339915106693331962771526449250023874048540350259003826124161870502889045860493542526210233313118328221100689681966806344408699296874839754588946"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_6073596140965871889644331 | 6073596140965871889644331226295153930661174886951682847253849133242343994275988098691911942660942682917570064128754887102286182471203178874038666555218097 | 2025-04-16T21:51:46 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.336804 | null | null | null | null | CO_1174779958217241446906548 | 1174779958217241446906548688766960809760653247926770472964730879939789110394156946350602619634198940938514604881418118181945689205174604850515625616016772 | 1621861361475260746273235146378634453372828411373886732740378730036217335552465716808445612883937272617377210896650351572877031813471084385156655705596659 | [
[
5.585998992304877,
0,
0
],
[
-2.7929994961524387,
4.837617032850299,
0
],
[
0,
0,
21.841423617423985
]
] | [
[
0,
0,
7.500000000000001
],
[
2.792999496152439,
0,
7.500000000000001
],
[
1.3964997480762198,
2.4188085164251496,
7.500000000000001
],
[
-1.3964997480762193,
2.4188085164251496,
7.500000000000001
],
[
2.792999496152439,
1.6125390109500997,
... | [
true,
true,
true
] | HIr13OSc3 | HIr13OSc3 | A13B3CD | [
"H",
"Ir",
"O",
"Sc"
] | [
0.05555555555555555,
0.7222222222222222,
0.05555555555555555,
0.16666666666666666
] | [
77,
77,
77,
21,
77,
77,
77,
21,
77,
77,
77,
21,
77,
77,
77,
77,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_257"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/1056/MD_7513969416632769904641056.json | null | {"id": "MD_7513969416632769904641056", "hash": "7513969416632769904641056264963503203362023066596380100998423246281719716540281276472199764896256279245508325469309478979930480841279380283172732651726730"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_6070593407679093882340702 | 6070593407679093882340702085238462967314994599160253271411705020375666558274252852276108325706575731296854161279913507713257210282907627338292352682791104 | 2025-04-16T18:29:07 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.742169 | null | null | null | null | CO_9183972604476420896396911 | 9183972604476420896396911270479464265782905154338619020594581847605190068728122185005056742551838568388040445930601297176055356175600853875997885968684219 | 8104038606224803821975427558792181664410504606413454142274969359437241838630061838353696444215410071846935505653758353500556308966837543963728977363008371 | [
[
5.446033603012578,
0,
0
],
[
2.723016801506289,
4.716403450072589,
0
],
[
0,
0,
21.670001724715913
]
] | [
[
0,
0,
7.5
],
[
2.723016801506289,
0,
7.5
],
[
1.3615084007531446,
2.3582017250362943,
7.5
],
[
4.084525202259433,
2.3582017250362943,
7.5
],
[
1.3615084007531446,
0.7860672416787647,
9.723333908238638
],
[
4.084525202259433,
0... | [
true,
true,
true
] | HCo2ORu14 | Co2HORu14 | A14B2CD | [
"Co",
"H",
"O",
"Ru"
] | [
0.1111111111111111,
0.05555555555555555,
0.05555555555555555,
0.7777777777777778
] | [
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
27,
27,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_239"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/1743/MD_1125177408216690523301743.json | null | {"id": "MD_1125177408216690523301743", "hash": "11251774082166905233017433213788416934230085206629143760164872101395513227229029111235688717477598233126606374206875415950211920477723998120635745445560414"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_6113167937685730235207756 | 6113167937685730235207756085261480655944932203081203756785337123973482103385556427878925530752358268430027156201013088680581094951504730704488692978378451 | 2025-04-16T21:14:40 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.156893 | null | null | null | null | CO_5128826038454281345393627 | 5128826038454281345393627887816398650917300690141528305284831104634710249230827028237664283451805008022589481097198343277784400752797750872422519927270717 | 3238520914166181618151922439499351826494012268884089098900127120142301814954841820374391859740195663078281866906818940794001734810000191598806622722164715 | [
[
5.8815161295883795,
0,
0
],
[
2.9407580647941898,
5.093542380991464,
0
],
[
0,
0,
22.203356715720272
]
] | [
[
0,
0,
7.499999999999999
],
[
2.9407580647941898,
0,
7.499999999999999
],
[
1.4703790323970949,
2.546771190495732,
7.499999999999999
],
[
4.411137097191284,
2.546771190495732,
7.499999999999999
],
[
1.4703790323970949,
0.848923730165244,
9... | [
true,
true,
true
] | HAg12OTa4 | Ag12HOTa4 | A12B4CD | [
"Ag",
"H",
"O",
"Ta"
] | [
0.6666666666666666,
0.05555555555555555,
0.05555555555555555,
0.2222222222222222
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
73,
73,
73,
73,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_602"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7435/MD_5883260970617494051997435.json | null | {"id": "MD_5883260970617494051997435", "hash": "5883260970617494051997435642637792475350873846945605086725610398309547337543859637287723002695111612336088973202732189169238183798188112550438537056963705"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_6118310317287376568570739 | 6118310317287376568570739329838830037705674435384901835597697981508670690596817331142603332152350696713892565809532780677913092717676082786771998392918647 | 2025-04-16T18:27:12 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.15942 | null | null | null | null | CO_5877801895366182488699567 | 5877801895366182488699567009049744889875560005395430880932651482046430012646044157714410917056569920529923706223475282662030009676336151227530049698397355 | 8080006055436704202904692729600651587808088796019741353502005229036211093925163607520037592343873963547148046980094852529741860137846373695559521170857412 | [
[
5.640579177924422,
0,
0
],
[
2.820289588962211,
4.884884860140094,
0
],
[
0,
0,
21.908270419841124
]
] | [
[
0,
0,
7.500000000000002
],
[
2.820289588962211,
0,
7.500000000000002
],
[
1.4101447944811054,
2.442442430070047,
7.500000000000002
],
[
4.230434383443316,
2.442442430070047,
7.500000000000002
],
[
1.4101447944811052,
0.8141474766900156,
9... | [
true,
true,
true
] | HOPt13Ru3 | HOPt13Ru3 | A13B3CD | [
"H",
"O",
"Pt",
"Ru"
] | [
0.05555555555555555,
0.05555555555555555,
0.7222222222222222,
0.16666666666666666
] | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
44,
44,
44,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_62"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6570/MD_1021887686372092690616570.json | null | {"id": "MD_1021887686372092690616570", "hash": "1021887686372092690616570511439892209200232795291188538897616417036340190070856389999087540434653226700330745088092827118595244657575812630942565774039612"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_6138975132053938639867774 | 6138975132053938639867774081720237973447556718176397178784282331643332212530160016011843137538266303527205509302969866703971653498467207466583055903050983 | 2025-04-16T20:58:52 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.139959 | null | null | null | null | CO_5655327142406716501504899 | 5655327142406716501504899934767188234445951807756683740201621815106518038331450521250385657264332394565996366562102666868579005801862028931809687615469139 | 13325639412243362717970463892073501563506667479200507698543662805164709673082162932978529887685038130309888347906696740488797768257764441545940820882273049 | [
[
5.489417724981431,
0,
0
],
[
-2.7447088624907154,
4.753975201818498,
0
],
[
0,
0,
21.723136205597093
]
] | [
[
0,
0,
7.500000000000001
],
[
2.744708862490715,
0,
7.500000000000001
],
[
1.3723544312453573,
2.376987600909249,
7.500000000000001
],
[
-1.3723544312453577,
2.376987600909249,
7.500000000000001
],
[
2.7447088624907154,
1.5846584006061661,
... | [
true,
true,
true
] | HOPt4Rh12 | HOPt4Rh12 | A12B4CD | [
"H",
"O",
"Pt",
"Rh"
] | [
0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.6666666666666666
] | [
45,
45,
45,
78,
45,
45,
45,
78,
45,
45,
45,
78,
45,
45,
45,
78,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_469"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9076/MD_1505132997067940303639076.json | null | {"id": "MD_1505132997067940303639076", "hash": "1505132997067940303639076637725429640899618853622839616175838709416510644131393976164053596340110387925346679746200218166613588251998283203135321684908432"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_6148925043246092143503681 | 6148925043246092143503681772424754023785761545131027441042728398937882526165898376209486694673145599769218168588675035286158615832433943249406427325367073 | 2025-04-16T21:51:00 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.440788 | null | null | null | null | CO_3368580086450144505662220 | 3368580086450144505662220123650333574301374699049816262484285122425625305447782296309133382451369345414667521221413188383007259374040939922582459287790198 | 9989977199734613018968788875339115241907646770008697403526492523470708796297266966600951810619712036368683314101884543296894647604320247112487153665025624 | [
[
5.547167226819721,
0,
0
],
[
-2.7735836134098606,
4.803987737466354,
0
],
[
0,
0,
21.79386461179896
]
] | [
[
0,
0,
7.499999999999999
],
[
2.7735836134098606,
1.1102230246251565e-16,
7.5
],
[
1.3867918067049303,
2.401993868733177,
7.5
],
[
-1.3867918067049303,
2.401993868733177,
7.499999999999999
],
[
2.773583613409861,
1.6013292458221182,
9.7646... | [
true,
true,
true
] | HAg3ORh13 | Ag3HORh13 | A13B3CD | [
"Ag",
"H",
"O",
"Rh"
] | [
0.16666666666666666,
0.05555555555555555,
0.05555555555555555,
0.7222222222222222
] | [
45,
45,
45,
47,
45,
45,
45,
47,
45,
45,
45,
47,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_375"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5549/MD_7006680925900601610585549.json | null | {"id": "MD_7006680925900601610585549", "hash": "7006680925900601610585549140345918317978805145567538691793552017193059256553882218488657496098705065099481040974089530748254670128841518599404788046056766"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1162401915415421494008680 | 11624019154154214940086805116721041223240150132217845012592248333093304094667334550221558152553752004966932020667168329574068916095103522763210108943267019 | 2025-04-16T18:29:13 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.142488 | null | null | null | null | CO_1268779922721788349184825 | 1268779922721788349184825496074145774882064356853234101428956280572145485271119330043746553469948571126019604994721244137403594267150645725112135885592595 | 7344834141966315624612125378839440544575735829641577430802412415406366891647966794858199905697694218624164195176425049384090836050019968705982291105645074 | [
[
5.718766523104774,
0,
0
],
[
2.859383261552387,
4.952597087320742,
0
],
[
0,
0,
22.004029969858482
]
] | [
[
0,
0,
7.5
],
[
2.859383261552387,
0,
7.5
],
[
1.4296916307761935,
2.476298543660371,
7.5
],
[
4.28907489232858,
2.476298543660371,
7.5
],
[
1.4296916307761935,
0.8254328478867903,
9.834676656619493
],
[
4.28907489232858,
0.825... | [
true,
true,
true
] | HOW12Zn4 | HOW12Zn4 | A12B4CD | [
"H",
"O",
"W",
"Zn"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] | [
74,
74,
74,
74,
74,
74,
74,
74,
30,
30,
30,
30,
74,
74,
74,
74,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_706"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/0719/MD_9856711435636531571510719.json | null | {"id": "MD_9856711435636531571510719", "hash": "9856711435636531571510719499519590670579212243402822990666202173003032054336437946126211686400059316515269672348315825279950601556854417498754465021343438"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1164352203014809594236880 | 11643522030148095942368807013622226028720607021805858751052807523693874344051486502293046089764534176922229571331753748384841785276200483242090831694157831 | 2025-04-16T16:32:15 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.871707 | null | null | null | null | CO_1031581918782529135210645 | 10315819187825291352106458080570316795720544359119951905803751548478947906690607580255349255062776743945912208447138085382557471961347641466698662783544738 | 7370800905761788621472131816941386708805763155388435768385454866001226365239818533418717868961066579898624282464668703798727834967098220268375969894981984 | [
[
5.583507403344235,
0,
0
],
[
2.7917537016721177,
4.835459253514593,
0
],
[
0,
0,
21.83837205662282
]
] | [
[
0,
0,
7.5
],
[
2.7917537016721177,
0,
7.5
],
[
1.3958768508360588,
2.4177296267572963,
7.5
],
[
4.1876305525081765,
2.4177296267572963,
7.5
],
[
1.3958768508360588,
0.8059098755857654,
9.779457352207608
],
[
4.1876305525081765,
... | [
true,
true,
true
] | HAu4OPd12 | Au4HOPd12 | A12B4CD | [
"Au",
"H",
"O",
"Pd"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
] | [
46,
46,
46,
46,
46,
46,
46,
46,
79,
79,
79,
79,
46,
46,
46,
46,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_722"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2042/MD_2829920555760523354072042.json | null | {"id": "MD_2829920555760523354072042", "hash": "2829920555760523354072042773788821149634697823995714821966251633306944968336481424225339910715897461880561396512873260435941448522967720564044437788398863"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_6185994368978387736097368 | 6185994368978387736097368035670918222339611404640830893850146013967935112741017434203275979035140409214744993540865263201435317712810886269565224698025505 | 2025-04-16T15:43:44 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.368639 | null | null | null | null | CO_1212183300217902413742389 | 12121833002179024137423896753051989122088810918818788527728041153446694837424504811527104964404484598216829737203328209746010232058083877079186790169678499 | 548323623224916897522023090305291437026716563172504335524722794039308250270160530591832455669493348831722518212351732124175360247243573186070308075952429 | [
[
4.986636285729179,
0,
0
],
[
2.4933181428645894,
4.318553702874745,
0
],
[
0,
0,
21.107357216442015
]
] | [
[
0,
0,
7.5
],
[
2.4933181428645894,
0,
7.5
],
[
1.2466590714322947,
2.1592768514373724,
7.5
],
[
3.739977214296884,
2.1592768514373724,
7.5
],
[
1.2466590714322945,
0.7197589504791241,
9.535785738814004
],
[
3.739977214296884,
... | [
true,
true,
true
] | HFe4Ni12O | Fe4HNi12O | A12B4CD | [
"Fe",
"H",
"Ni",
"O"
] | [
0.2222222222222222,
0.05555555555555555,
0.6666666666666666,
0.05555555555555555
] | [
28,
28,
28,
28,
28,
28,
28,
28,
26,
26,
26,
26,
28,
28,
28,
28,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_9"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2817/MD_4615699225734187025702817.json | null | {"id": "MD_4615699225734187025702817", "hash": "46156992257341870257028178319504590222619068974031048684168400279087927715140785297295396073852344851035531481167385696606615641045615065140043070458843"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1166076299706929695301695 | 11660762997069296953016950585725039703641267957256048237154679105641976115643872141622725010979234942990372666974176737221815327459267649818049457541101517 | 2025-04-16T21:56:50 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.802155 | null | null | null | null | CO_1703861077039701190863147 | 1703861077039701190863147831093650931867894097518587133669085322781724049032885290248497832257839053615773057031962161004912936330020784423417605912743388 | 630030274578530728647681454243191409803711360492221263680208350941206566896853606774607934353022148856154471576760373344901416333976827139466697471707630 | [
[
5.430258928639802,
0,
0
],
[
2.715129464319901,
4.702742181329337,
0
],
[
0,
0,
21.650681773179983
]
] | [
[
0,
0,
7.500000000000001
],
[
2.715129464319901,
0,
7.500000000000001
],
[
1.3575647321599504,
2.3513710906646685,
7.500000000000001
],
[
4.072694196479851,
2.3513710906646685,
7.500000000000001
],
[
1.3575647321599504,
0.7837903635548895,
... | [
true,
true,
true
] | HOOs16 | HOOs16 | A16BC | [
"H",
"O",
"Os"
] | [
0.05555555555555555,
0.05555555555555555,
0.8888888888888888
] | [
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
8,
1
] | 18 | 3 | 0 | [
0,
0,
0
] | [
"tinnet_OH_384"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5038/MD_9399263455668833101625038.json | null | {"id": "MD_9399263455668833101625038", "hash": "9399263455668833101625038376163246097716311705900862381475060804633125353512636190343344473725132224460702247283677225146632727242037565827092520111024862"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1168148728655367660019352 | 11681487286553676600193520155778525613330076715936263531876870815975131960566393195555190794438647051455632665556326776280423939661881033686266792389874235 | 2025-04-16T18:30:57 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.016459 | null | null | null | null | CO_9973640006672276680085992 | 9973640006672276680085992267389436614489409768231756506366804692524648751678883691607785494856809987466597723122463143174624007016627038984914534269088926 | 11640109013263854311324836873712583647711929517444758775529260942105209234522149692416339939539932309251788507230114254461015209145008480088660288393273481 | [
[
5.160336127687838,
0,
0
],
[
2.580168063843919,
4.468982178644286,
0
],
[
0,
0,
21.320095207042414
]
] | [
[
0,
0,
7.500000000000001
],
[
2.580168063843919,
0,
7.500000000000001
],
[
1.2900840319219595,
2.234491089322143,
7.500000000000001
],
[
3.8702520957658786,
2.234491089322143,
7.500000000000001
],
[
1.2900840319219595,
0.7448303631073809,
... | [
true,
true,
true
] | HCu14OOs2 | Cu14HOOs2 | A14B2CD | [
"Cu",
"H",
"O",
"Os"
] | [
0.7777777777777778,
0.05555555555555555,
0.05555555555555555,
0.1111111111111111
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
76,
76,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_618"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/1108/MD_1226146417368147839461108.json | null | {"id": "MD_1226146417368147839461108", "hash": "12261464173681478394611080964367786449426238082745408113509658792316191688153027828091688626713507039035862640046257956091501867573190568934186127732120673"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1167860971092885478691193 | 11678609710928854786911938856392787322591166666543519335553962253351567359298404025268682891219097817534944427397385336951992869325694129374522616963928788 | 2025-04-16T18:07:55 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.86247 | null | null | null | null | CO_1085005921773498341035393 | 10850059217734983410353930836631017371508609569720438984956591533064370622610601058352616949434841335917747457277981102680726464330418521860420901833785253 | 1747213647004328302685655627803870098634192920737614732576239402609139404832660720899758946903086010213094645104082324420332388271672999778449771102121204 | [
[
5.718766523104774,
0,
0
],
[
2.859383261552387,
4.952597087320742,
0
],
[
0,
0,
22.004029969858482
]
] | [
[
0,
0,
7.5
],
[
2.859383261552387,
0,
7.5
],
[
1.4296916307761935,
2.476298543660371,
7.5
],
[
4.28907489232858,
2.476298543660371,
7.5
],
[
1.4296916307761935,
0.8254328478867903,
9.834676656619493
],
[
4.28907489232858,
0.825... | [
true,
true,
true
] | HAu4OW12 | Au4HOW12 | A12B4CD | [
"Au",
"H",
"O",
"W"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
79,
79,
79,
79,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_147"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5327/MD_4227056702373685385115327.json | null | {"id": "MD_4227056702373685385115327", "hash": "4227056702373685385115327260720469510026743266170947366735021806712421982669433327393008921199867554596740150391911653435111991069814844236371951672390070"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1170692625998490933056907 | 11706926259984909330569075829265946511332192516709172223090883853820898597375864432007638503318677322783696447164223314853982003515571929944675903643878889 | 2025-04-16T16:09:58 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.285913 | null | null | null | null | CO_1219485960773695113888481 | 12194859607736951138884818791277594277367885708209182681444425570798976712719402538221671967153846856118871590164821864795252837370779468264338240112037494 | 1799501020414741694625494268264229277867451533688188154003691853268830585107186399439166017609381609457654091933188174704785868260785642077901900883282361 | [
[
5.430258928639802,
0,
0
],
[
2.715129464319901,
4.702742181329337,
0
],
[
0,
0,
21.650681773179983
]
] | [
[
0,
0,
7.500000000000001
],
[
2.715129464319901,
0,
7.500000000000001
],
[
1.3575647321599504,
2.3513710906646685,
7.500000000000001
],
[
4.072694196479851,
2.3513710906646685,
7.500000000000001
],
[
1.3575647321599504,
0.7837903635548895,
... | [
true,
true,
true
] | HOOs14Rh2 | HOOs14Rh2 | A14B2CD | [
"H",
"O",
"Os",
"Rh"
] | [
0.05555555555555555,
0.05555555555555555,
0.7777777777777778,
0.1111111111111111
] | [
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_708"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/0157/MD_6567746340943819978280157.json | null | {"id": "MD_6567746340943819978280157", "hash": "6567746340943819978280157600896721227333378260378238030043918748007213940910527187672234802712454618941071785034035595203024717388443248097239102486213304"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.