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 |
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PO_4626038108426478216619665 | 4626038108426478216619665521874750227777060216999825198409598354149775473215129058700611772746770352002683846453677256417194224506510382958277140142776017 | 2025-04-16T21:22:40 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -442.471754 | [
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[
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true,
true
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... | 160 | 4 | 0 | [
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PO_5862655655257819790303564 | 5862655655257819790303564130887419918747231118549463120475814508368048667912327071809139400943241246146131627233273236958556280382183955272065365215657637 | 2025-04-16T22:03:29 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -440.288111 | [
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[
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[
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... | 160 | 4 | 0 | [
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[
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[
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true,
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PO_1136633986270910901486256 | 11366339862709109014862561234692973365106893118440409887256165994291798111716305402091440512644121569412621269056749404645573882427225666173679322844311709 | 2025-04-16T21:57:13 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -440.225525 | [
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[
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0.0004... | [] | null | null | null | -164.4298 | null | null | 0.00892 | 0.003177 | null | CO_8710556045963797800824092 | 8710556045963797800824092170428152639308142105276699524769066099813254100487116513092188905051127584492516275481931418378575853276277963612727317697955336 | 2942863218659357336030322796507385048341647398967570578502887192558498549975948696413177846159754860727691811551371910248402588162861784706070437477706444 | [
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[
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true,
true
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... | 160 | 4 | 0 | [
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PO_1138396014664512964103607 | 11383960146645129641036077029402971107174397808521300655630306665551112902998201279749071985927987771469374706711272380541837420207981464814752412686934719 | 2025-04-16T18:09:08 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -437.166586 | [
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[
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[
0.00134844,
-0.0000... | [] | null | null | null | -163.156956 | null | null | 0.007817 | 0.002443 | null | CO_7101872601497203858346209 | 7101872601497203858346209173958717118721465541807301675949578537653298719995398546816561968986102323153970282472470004913122072194819254683924267513830668 | 4524227301747086803365428319826930649074204691502619552829150780697813586850093255008254061812912864421405386328073293906569599805027208521818094931551069 | [
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[
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true,
true
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PO_5978627624355499002626871 | 5978627624355499002626871057469687410743638062596533048776050846699074651376308941747990689645099311872754786190056970360662705082775014769548195853385876 | 2025-04-16T18:14:48 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -444.036906 | [
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[
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[
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[
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[
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true,
true
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PO_7852130001635617317010548 | 7852130001635617317010548063546416763311390354847713661181368631884089077518665496775891888633379230062418881830772964037160846019974595927735783084077492 | 2025-04-16T17:52:40 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -440.99484 | [
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[
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0.0046... | [] | null | null | null | -162.715532 | null | null | 0.008098 | 0.002366 | null | CO_4366331922275438917719311 | 4366331922275438917719311267194663556399076058379107499320448488199667257394879692499714294466279450921465887973070496943601803984568152510609341791823615 | 4941432529488127032446998698140082244138569912217583147319917050930951789649456011433341936564760835572197830185525535591663606258167456669882819259935328 | [
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[
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true,
true
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[
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true
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PO_1349778823895919378349404 | 1349778823895919378349404562764744347772313873040267557015403417562196250032371019153192477227175271522749900493088140903298412891727741251198049485772977 | 2025-04-16T21:44:51 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -443.16694 | [
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true,
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... | 160 | 4 | 0 | [
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PO_8063356006950316098849409 | 8063356006950316098849409584374405246551525481690143039588640927826482582708381743109274220263825574270719981596142115175261324340778720879094392279439122 | 2025-04-16T18:16:41 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -443.772622 | [
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[
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[
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PO_1590767650378136804631258 | 1590767650378136804631258966905239725761326194622082535064184181936764165554059494770426537238107576043478190940963770594739016952335762586888233881052495 | 2025-04-16T20:28:37 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -440.193182 | [
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[
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0.00075... | [] | null | null | null | -163.34275 | null | null | 0.005576 | 0.002089 | null | CO_1393285637712089313605889 | 1393285637712089313605889695709000766487358016463861011622979665537340601393007071996054020179674288853246267804066533464601496957690256723026157490067103 | 5677560220447807551943973010288349858104889798700502985318866741940397403626718751476016257355826717803925561190834255159626022864613488031842989235289231 | [
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... | 160 | 4 | 0 | [
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PO_1733614147910891550872725 | 1733614147910891550872725476860743131661693992398530459036207506486437020293910088257227873492243736750567641365850146063807038581904606409051214655389030 | 2025-04-16T16:31:33 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -440.369935 | [
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[
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PO_8397828905118689937507031 | 8397828905118689937507031400902622229123862505674387828005414077346615514036106391818162150522025569668637912417192187455067553576823242750329224741919370 | 2025-04-16T16:48:30 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -440.19981 | [
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[
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[
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true,
true
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PO_8557356829415854254025982 | 8557356829415854254025982203230831692932762375467277138217041480939904309622092979069063561326830113687295894664351276091840353240592589134469164827098584 | 2025-04-16T15:44:14 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -445.656081 | [
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[
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0.00115... | [] | null | null | null | -164.877758 | null | null | 0.009003 | 0.002095 | null | CO_8447541284632440645634207 | 844754128463244064563420728465071258441273444902178953914885177662904967310794479644363616698970395858094398796225418183724243502061960670336450559449885 | 10539377704109186337698582989230108181165558603357529995316759322900190952436867843855908911922022351468137380673649125299157393011569623030706030571242922 | [
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[
4.35051808,
5.99875,
14.72896149999999... | [
true,
true,
true
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0.6,
0.175,
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PO_2796139798366159718038173 | 2796139798366159718038173364046030768431156435751530424652241538152863651777692745603828813801954888623450549038198815165794968115721082765786835793818320 | 2025-04-16T17:17:21 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -439.241672 | [
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[
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[
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5.99875,
14.72896149999999... | [
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true,
true
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... | 160 | 4 | 0 | [
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PO_2851961118781561386715491 | 2851961118781561386715491731954463877406886656636034823592538619484581667837101379947798037030495669794685221750264057007634416583808947051265357804909107 | 2025-04-16T17:32:22 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -443.484572 | [
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[
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0.00... | [] | null | null | null | -163.793339 | null | null | 0.007776 | 0.003027 | null | CO_4139586247401654822886814 | 4139586247401654822886814059092255194266298480696436477957684729696394829251503826177109848637837580900578139421942143011530303389371609541805826327314223 | 232344190559351059135645126073210660109408673077679866421424989168696461557277256946910935439792866655815848743808016809648331449420922931996989274008104 | [
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[
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true,
true
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... | 160 | 4 | 0 | [
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PO_9370818338780814858749835 | 9370818338780814858749835544085120204551570901047923279377390026228513507638811696322968746046199551841134381244091373597946562298192709548731562208729269 | 2025-04-16T18:25:21 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -443.49516 | [
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[
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[
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[
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true,
true
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... | 160 | 4 | 0 | [
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PO_2865983673699864686774860 | 2865983673699864686774860537581183626133324468921826624200080465384670066860169655489655234947455738011398967980536930004618818269964724399591847080978615 | 2025-04-16T21:44:51 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -446.252749 | [
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[
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[
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[
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0.00064... | [] | null | null | null | -165.489858 | null | null | 0.007112 | 0.002251 | null | CO_1301963101361101605440867 | 13019631013611016054408671947067928277986028203673496233993049890063303602474266825384960837955371618785442110592093304470228460030913900847242936469135914 | 3104557667768066920340310214458473899011983076137835165632141124265852062988210794985348010081493064669921848816076273816154527976414925151260109678596020 | [
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[
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19.196,
1.1754159978216296e-15
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[
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5.99875,
14.72896149999999... | [
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true,
true
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PO_9453036714005578275148431 | 9453036714005578275148431342307159057440773711249677984378829688197769704977765182298450873467303846421624656177458979927568033799028881152315035447062819 | 2025-04-16T18:01:36 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -442.446518 | [
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[
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[
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true,
true
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PO_2915996713101662370952809 | 2915996713101662370952809416392899658110801322991502258694189010248610451810411642028292265127097782085742704782894031456989052447702425808811425363282513 | 2025-04-16T18:54:02 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -440.271328 | [
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PO_9781820468310422598533949 | 9781820468310422598533949599879962663274799273770727821817914670670011550256534089446102864085047692518256882282619562265437146142979940813539759989776563 | 2025-04-16T18:58:19 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -439.304369 | [
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PO_9831434559724948085465994 | 9831434559724948085465994886537963070516879931026402545977424437377420645010130853106572962333972940361331636626571427292888494298435087497221413233906929 | 2025-04-16T15:42:59 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -437.062032 | [
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[
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14.72896149999999... | [
true,
true,
true
] | Cd5Cs32I96Pb27 | Cd5Cs32I96Pb27 | A96B32C27D5 | [
"Cd",
"Cs",
"I",
"Pb"
] | [
0.03125,
0.2,
0.6,
0.16875
] | [
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55,
55,
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82,
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82,
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82,
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82,
82,
82,
82,
82,
82,
82,
82,
... | 160 | 4 | 0 | [
0,
0,
0
] | [
"yellow5Cd2555_2555"
] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/8565/MD_1679239739454534645558565.json | null | {"dopant": "Cd", "num_substites": 5, "phase": "yellow", "relaxed_cell": [[21.67490164, -0.00518261, 0.03307939], [-0.00476213, 19.44373422, 0.00698738], [0.02838817, 0.00651331, 18.15331077]], "relaxed_positions": [[4.619632514770594, 1.2174393205619471, 15.006476543496404], [0.8159501435360184, 18.211452219023798, 5.9... | {"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_388986505640297067038088... |
PO_3545324336377460794338357 | 3545324336377460794338357660411127313317650652947795172773568719190346769545170171233510647341550240120010442612339980328093769254128838545197229391612734 | 2025-04-16T20:58:52 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -443.932532 | [
[
0.00120783,
0.00147205,
0.00014319
],
[
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[
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[
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[
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0.00089892
],
[
-0.00049722,
0.001... | [] | null | null | null | -163.169642 | null | null | 0.008074 | 0.00223 | null | CO_2139212785971040553286326 | 213921278597104055328632696870012311405143963504109713790384963709641599709025042260340355887452373945666082012309508162977819601450521275561672672277660 | 6822588632277981775697949886604758515080120592300334882182531611286462441745593953661639286617306659276437688354739103225113179469177660098570748265743557 | [
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0,
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[
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17.1532,
1.0503305737567189e-15
],
[
0,
0,
24.9444
]
] | [
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[
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[
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[
0.3545982439999994,
8.62034066,
21.82635
],
[
4.073274634,
4.33204066,
... | [
true,
true,
true
] | Cs32I96Pb29Zn3 | Cs32I96Pb29Zn3 | A96B32C29D3 | [
"Cs",
"I",
"Pb",
"Zn"
] | [
0.2,
0.6,
0.18125,
0.01875
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82,
82,
82,
82,
82,
82,
82,
82,
82,
... | 160 | 4 | 0 | [
0,
0,
0
] | [
"black3Zn23_23"
] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/9830/MD_7952076168194674240819830.json | null | {"dopant": "Zn", "num_substites": 3, "phase": "black", "relaxed_cell": [[18.25612731, -0.10392045, 0.0422802], [-0.0997854, 17.31128278, -0.0130273], [0.05832507, -0.01862489, 25.47414872]], "relaxed_positions": [[3.9787206005478826, 4.047902920916751, 3.2453492039187957], [14.1109915989318, 13.029191111072972, 9.58520... | {"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_388986505640297067038088... |
PO_4007438858598061136010612 | 4007438858598061136010612033848309184719087520069256381010801238548021348612707364317412235900106701580235605092609257082981184199936856226458617405510379 | 2025-04-16T21:09:01 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -443.449773 | [
[
-0.00129987,
0.00086998,
-0.00142891
],
[
0.00201335,
-0.00220621,
0.00012758
],
[
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0.00045756,
0.00329562
],
[
0.00299644,
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0.00086534
],
[
-0.00058899,
-0.00044398,
0.0006206
],
[
-0.00124929,
-0.00004... | [] | null | null | null | -163.75854 | null | null | 0.005499 | 0.001801 | null | CO_1131114239522863766513127 | 11311142395228637665131277172742859991804179201074589093837320533259409611626905856062959956944035085884099667805320615973251444605440261736594452005349315 | 1323972453453297004384736689013109690425773882728877576928158689886470822800765223427373336118768913121979827612210481338886262921268050474681436482255100 | [
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0,
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[
-1.0503305737567189e-15,
17.1532,
1.0503305737567189e-15
],
[
0,
0,
24.9444
]
] | [
[
4.073274634,
4.33204066,
3.1180500000000007
],
[
13.638748244,
12.821159339999998,
9.354150000000002
],
[
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3.118050000000002
],
[
0.3545982439999994,
8.62034066,
21.82635
],
[
4.073274634,
4.33204066,
... | [
true,
true,
true
] | Cd3Cs32I96Pb29 | Cd3Cs32I96Pb29 | A96B32C29D3 | [
"Cd",
"Cs",
"I",
"Pb"
] | [
0.01875,
0.2,
0.6,
0.18125
] | [
55,
55,
55,
55,
55,
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
... | 160 | 4 | 0 | [
0,
0,
0
] | [
"black3Cd63_63"
] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/9470/MD_8523138526653826296509470.json | null | {"dopant": "Cd", "num_substites": 3, "phase": "black", "relaxed_cell": [[18.13621787, -0.02158647, 0.01117599], [-0.01990741, 17.37964518, -0.0036904], [0.01641141, -0.00537059, 25.22886921]], "relaxed_positions": [[3.8181311448719146, 4.096317746189392, 3.171988458868744], [14.291716878211005, 13.246243326703764, 9.46... | {"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_388986505640297067038088... |
PO_4215222679871466306296920 | 4215222679871466306296920420684966169692205208749476541449347561907938813282867739957659265781586984147867176749086088258215214223145342489288740913821186 | 2025-04-16T17:42:29 | DS_a2ftwj9b873a_0 | 1 | VASP | DFT-PBE | -445.65713 | [
[
0.00212563,
0.00014246,
-0.00076821
],
[
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0.00000452,
-0.00266091
],
[
0.00297748,
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],
[
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0.00072754
],
[
0.00106296,
0.00032902,
-0.00039283
],
[
-0.00122395,
0.000... | [] | null | null | null | -165.965897 | null | null | 0.008845 | 0.002166 | null | CO_3877005251745558776459051 | 3877005251745558776459051626774127260135461823347095795196007872913462411662750466882525545462211847641043325262512852057270331854790300040273386511208210 | 9648108429532994081893399377997502170377096357813351992005269821875773745683971367575096109001882766088412812617026899496700219194673967196045797199150706 | [
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20.924,
0,
1.281225481267961e-15
],
[
-1.1754159978216296e-15,
19.196,
1.1754159978216296e-15
],
[
0,
0,
17.765
]
] | [
[
4.35051808,
1.19975,
14.728961499999999
],
[
0.8804819199999988,
17.99625,
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],
[
9.58151808,
1.19975,
11.918538500000002
],
[
16.57348192,
3.5992500000000005,
3.0360385000000014
],
[
4.35051808,
5.99875,
14.72896149999999... | [
true,
true,
true
] | Cd3Cs32I96Pb29 | Cd3Cs32I96Pb29 | A96B32C29D3 | [
"Cd",
"Cs",
"I",
"Pb"
] | [
0.01875,
0.2,
0.6,
0.18125
] | [
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55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
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55,
55,
55,
48,
48,
48,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
... | 160 | 4 | 0 | [
0,
0,
0
] | [
"yellow3Cd23_23"
] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/5229/MD_9161679817221492972795229.json | null | {"dopant": "Cd", "num_substites": 3, "phase": "yellow", "relaxed_cell": [[21.71910867, -0.00054539, -0.0058654], [-0.0004994, 19.48475384, 0.00102595], [-0.00510009, 0.00095557, 18.16957665]], "relaxed_positions": [[4.645920981707, 1.2045324864068927, 15.027130789596308], [0.8081224821674765, 18.26621093548375, 5.93180... | {"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_388986505640297067038088... |
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