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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[
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[
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[
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-0.00051336... | [] | null | null | null | -163.803281 | null | null | 0.004313 | 0.002158 | null | CO_6012955313731494620238169 | 6012955313731494620238169958623075756640522433753263508241165059053754205801952362699432369486182862145768934316451369517795933290613350027686098674010701 | 2340207709074090049847005676854443282381436824522342718746948606966960409304196060442131914941897590416289965322413002288393818313694058679956174734836400 | [
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[
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17.1532,
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[
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4.33204066,
... | [
true,
true,
true
] | Cd3Cs32I96Pb29 | Cd3Cs32I96Pb29 | A96B32C29D3 | [
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... | 160 | 4 | 0 | [
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PO_1038241847215608672390436 | 1038241847215608672390436574911843076764783231494907751368082027009841697029439143984234905311769702921254772531615727844151884653116316524462610739194583 | 2025-04-16T18:40:35 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -452.005951 | [
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[
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0.0007017,
... | [] | null | null | null | -166.275897 | null | null | 0.007586 | 0.002314 | null | CO_1258511550954602516727402 | 12585115509546025167274026873902019342023155400188346280033736414122790219692889507964962343734833065394191264581382615178714964575705630115343109544957126 | 9385536371018325506265134345694692872432017814026009128581680484681343897287462735841113081698206876936701660683979192007761016026070081226609165181184824 | [
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[
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5.99875,
14.72896149999999... | [
true,
true,
true
] | Cs32I96Pb31Zn | Cs32I96Pb31Zn | A96B32C31D | [
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... | 160 | 4 | 0 | [
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] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/2168/MD_1036605709896614101412168.json | null | {"dopant": "Zn", "num_substites": 1, "phase": "yellow", "relaxed_cell": [[21.76426349, 0.0, -0.00234625], [0.0, 19.49613245, 0.0], [-0.00208249, 0.0, 18.21049947]], "relaxed_positions": [[4.589171938640456, 1.2115545925640585, 15.055332538569504], [0.8227662760304197, 18.277624171875, 5.948676089947117], [10.0940926678... | {"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_388986505640297067038088... |
PO_5421922794515267559324772 | 5421922794515267559324772641108133277022646102096155017287314818233824549656695568406005329049894269640284209552493215525421174458255148511763939006021598 | 2025-04-16T15:41:03 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -443.896997 | [
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[
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[
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true,
true,
true
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... | 160 | 4 | 0 | [
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PO_5447668230754970062741809 | 5447668230754970062741809789838180891451602031700182500088779128223738928905306129700082018530820998438608158162891385707906386770355798152063631476083515 | 2025-04-16T17:24:20 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -448.847677 | [
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[
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[
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0.00000138... | [] | null | null | null | -166.315643 | null | null | 0.006777 | 0.003288 | null | CO_5427526485053352095326942 | 5427526485053352095326942234743468742555893206408818551348898792397422651551488382378427296459189210435076044875052574955999484620159472654334180143840340 | 4774801344384055363930840120514932543534489666204195749670678868006147913323139132558017156503847115993057258750631992310186061851045779079689972819822071 | [
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[
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[
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5.99875,
14.72896149999999... | [
true,
true,
true
] | Cd2Cs32I96Pb30 | CdCs16I48Pb15 | A48B16C15D | [
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... | 160 | 4 | 0 | [
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] | [
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] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/9480/MD_1050765728684205242739480.json | null | {"dopant": "Cd", "num_substites": 2, "phase": "yellow", "relaxed_cell": [[21.73828145, 0.0, -0.00599101], [0.0, 19.51679874, 0.0], [-0.00539635, 0.0, 18.18182062]], "relaxed_positions": [[4.645223444362767, 1.2108038480387844, 15.03584221216808], [0.830080812076317, 18.296998818749998, 5.926645905662724], [10.032670627... | {"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_388986505640297067038088... |
PO_5504344333179588236519760 | 5504344333179588236519760459152253549158573201536380685265559016704263027900701188903341523759871631803173458840441697500586399285703306004381739270931810 | 2025-04-17T18:06:06 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -448.99946 | [
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[
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[
0.00463157,
0.00... | [] | null | null | null | -165.752987 | null | null | 0.008372 | 0.002165 | null | CO_1151830151195481588192403 | 11518301511954815881924032943283148124515634142275254185759963751050848206034444790205224151609656276417176530024899794347409442436373100869591216044888011 | 6442350771411084339384539148542734751373353502339391085698422843225346805030685897797725938344766884768471330077216486975241491844123788804779809656232381 | [
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[
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19.196,
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[
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[
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5.99875,
14.72896149999999... | [
true,
true,
true
] | Cs32I96Pb30Zn2 | Cs16I48Pb15Zn | A48B16C15D | [
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... | 160 | 4 | 0 | [
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] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/8060/MD_7481478268725541714988060.json | null | {"dopant": "Zn", "num_substites": 2, "phase": "yellow", "relaxed_cell": [[21.87695713, 0.0, 0.01718431], [0.0, 19.51723962, 0.0], [0.01204324, 0.0, 18.20241834]], "relaxed_positions": [[4.6706956105103625, 1.210905170157717, 15.036878499788383], [0.7827776477444623, 18.30227759641487, 5.934174775020329], [10.2531814023... | {"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_388986505640297067038088... |
PO_1104036096268886027535884 | 11040360962688860275358841523103487772164072995056396736263928026966824733894051203893533913917615803094121119171955841825528456427375592494959869631640980 | 2025-04-16T16:32:07 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -445.654853 | [
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[
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-0.0... | [] | null | null | null | -165.96362 | null | null | 0.00858 | 0.002614 | null | CO_7946824658773476785986698 | 7946824658773476785986698016819623563344562897043454149427992324112348942738209835785835318607525181292977045757046644049317503819301855453745522767394668 | 4524432426529312973151594040712354184708366987489814953826613099621764363419103424783391211271539234006430876386768355014769240673848301082408056829614407 | [
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[
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[
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14.72896149999999... | [
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true,
true
] | Cd3Cs32I96Pb29 | Cd3Cs32I96Pb29 | A96B32C29D3 | [
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PO_5640933718871746244597863 | 5640933718871746244597863727309150107541063783545824913532750494036570522407869887915471183436007080798074840428527452569076535663229590383101258606365467 | 2025-04-16T20:32:44 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -450.075956 | [
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[
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0.0032... | [] | null | null | null | -164.198154 | null | null | 0.009461 | 0.002061 | null | CO_1116979152687038835455137 | 11169791526870388354551379099101595527577256541342710572600220790393625462119985091644675649760994741525782845904965829804209747157050140029920219368553742 | 8956281723782870542106246507902798046578515296171593333373980327453233509884406191484074188505674091789112469513697236968981095476433034952259387133032899 | [
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[
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true,
true,
true
] | Cd2Cs32I96Pb30 | CdCs16I48Pb15 | A48B16C15D | [
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... | 160 | 4 | 0 | [
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PO_1173370869279791466816982 | 11733708692797914668169829251703268864461812865723084713217007192927455954149909999709841868077928389807030064118885331872521606945471626483895430091549072 | 2025-04-16T18:07:46 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -448.859243 | [
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[
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[
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true,
true,
true
] | Cd2Cs32I96Pb30 | CdCs16I48Pb15 | A48B16C15D | [
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... | 160 | 4 | 0 | [
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PO_1170963814968166603527288 | 1170963814968166603527288437060248077662880025800719315304366262163662934363164948163275389484150483319501765056849192934786653728579893026402582076782843 | 2025-04-16T21:38:17 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -443.994589 | [
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[
0.00011224,
-0.001160... | [] | null | null | null | -163.231699 | null | null | 0.008114 | 0.003069 | null | CO_1047167832806335199931002 | 10471678328063351999310029239087239064164986978007039568245838507359927358674707600802494403331826470084080674084137675193063783627391566235541192825398478 | 117390055868465360611012540101898728874703030946207589303510318026448260597970310638765402926487271421181868849419250224356529763983846898379438433722573 | [
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[
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true,
true,
true
] | Cs32I96Pb29Zn3 | Cs32I96Pb29Zn3 | A96B32C29D3 | [
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... | 160 | 4 | 0 | [
0,
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PO_1171427301546962552935434 | 11714273015469625529354347228760030640387197098110279840047412780335126482232199452239107156840382675309914300425229407082871885791572766080328751480925451 | 2025-04-16T19:02:01 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -446.947903 | [
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[
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],
[
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0.001041... | [] | null | null | null | -163.701431 | null | null | 0.007745 | 0.002635 | null | CO_1064783534917564036441278 | 10647835349175640364412783708746985760026569629258093332244538012760179427149754686086972644887754625161042014118459297015492421997342545275005186666102538 | 11288680213675900132934530027422429664069741259676556822717380097148570805254078702116685557249497202195189163959229582839934081999202938545038042818451420 | [
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[
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true,
true,
true
] | Cs32I96Pb30Zn2 | Cs16I48Pb15Zn | A48B16C15D | [
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82,
... | 160 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/7711/MD_1098649774963210506587711.json | null | {"dopant": "Zn", "num_substites": 2, "phase": "black", "relaxed_cell": [[18.37703937, -0.01154716, -0.02887306], [-0.01102719, 17.49442602, 0.00768997], [-0.03706297, 0.00906683, 24.99781783]], "relaxed_positions": [[3.923532668883077, 4.1641371580086375, 3.153642389716782], [14.35582127853277, 13.148678376063573, 9.39... | {"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_388986505640297067038088... |
PO_1180781060678237811105028 | 11807810606782378111050283316329852235304541376846657955154188401829875248716123735312150415120681087483077242800352534066504683262451646832679220366343319 | 2025-04-16T18:40:27 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -443.471926 | [
[
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[
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[
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[
0.00098666,
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],
[
0.00347855,
0.0008... | [] | null | null | null | -163.780692 | null | null | 0.004971 | 0.002072 | null | CO_5912944236434653422346459 | 5912944236434653422346459305628372964151653207762071596867986243360856554755969429642204067432202770150136723978759826232010852094634071697786145500689623 | 12630758018984492016828610132340553036770530993163343482085240850543734097205304506565040633860212151007274352796041317795750470572431473026120433817821606 | [
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[
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17.1532,
1.0503305737567189e-15
],
[
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] | [
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[
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21.82635
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[
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... | [
true,
true,
true
] | Cd3Cs32I96Pb29 | Cd3Cs32I96Pb29 | A96B32C29D3 | [
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... | 160 | 4 | 0 | [
0,
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0
] | [
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] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/6714/MD_9211499103443464364566714.json | null | {"dopant": "Cd", "num_substites": 3, "phase": "black", "relaxed_cell": [[18.14059396, -0.01457032, -0.00960561], [-0.01293321, 17.38079018, 0.00130575], [-0.01411238, 0.00193255, 25.20942778]], "relaxed_positions": [[3.8493367249430244, 4.10671446108679, 3.1481765974138765], [14.272679542051128, 13.206525163945207, 9.4... | {"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_388986505640297067038088... |
PO_1178863606675150676351164 | 1178863606675150676351164384893042654344551931337683804853792786942861531066411793354443159802323872541271372483244908679031635503400461395816580543252818 | 2025-04-16T17:28:31 | DS_doj9b688juif_0 | 2 | VASP | DFT-PBE | -455.275068 | [
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[
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],
[
-0.00535642,
8.1e-7,
-0.0... | [] | null | null | null | -167.06143 | null | null | 0.005606 | 0.002371 | null | CO_1034085671413448299988257 | 10340856714134482999882574938421004263504555902095676766439197112865719595426077963316379606107321460852536525658512718139651220345278796459116302210897832 | 1811295802248307490835757088829567098570006923762601904691754306586368654520915606644717230978653997317801968696831545065441392213413412667308167223496596 | [
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[
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19.196,
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[
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] | [
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],
[
4.35051808,
5.99875,
14.72896149999999... | [
true,
true,
true
] | Cs32I96Pb32 | CsI3Pb | A3BC | [
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0.2
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... | 160 | 3 | 0 | [
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PO_1201423269491301968457056 | 12014232694913019684570562763247094759094049122417150771311850705984891415796159210738370475203717708418161213071380827058342913711371146270826598922680815 | 2025-04-16T18:03:25 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -447.015616 | [
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[
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true,
true,
true
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... | 160 | 4 | 0 | [
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PO_6702607873821132495784207 | 6702607873821132495784207024303380862965732533161614361189523074208900406909581790941384874745377683116337890731877284227679951589723248890228462929059775 | 2025-04-16T15:23:12 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -445.493511 | [
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[
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[
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5.99875,
14.72896149999999... | [
true,
true,
true
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PO_1242059132134713554909568 | 12420591321347135549095689891840589317637595820817434477009550714920470245984683761958878764011169648069030327493343414956694620874716941320718313730643835 | 2025-04-16T18:21:55 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -446.662227 | [
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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_1245075991657562520873370 | 12450759916575625208733707361781295637473916510580166883477286204809037543390080599166045249085308898835018179872595824418810194425444100396551500284572997 | 2025-04-16T20:25:58 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -446.244823 | [
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[
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[
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[
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14.72896149999999... | [
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true,
true
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... | 160 | 4 | 0 | [
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PO_1244214827724853944665539 | 12442148277248539446655399951042330968284525544804638027302157122364250015292566636795093613793267288905913902143691975938156571577863557002885440999695079 | 2025-04-16T18:46:02 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -448.85902 | [
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[
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[
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[
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0.00003137,... | [] | null | null | null | -166.326986 | null | null | 0.007801 | 0.003283 | null | CO_7841701228816135596046755 | 7841701228816135596046755083197650665880580053572360940504764544234309787436206256611490588895924143240777675426747278870185346091718429026214560650568311 | 6331209535271766849374375821922208146423581079223320280735811286759448779068782611465881154542443244457125346354011665663227079531202977364812772103323454 | [
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[
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[
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14.72896149999999... | [
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true,
true
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... | 160 | 4 | 0 | [
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PO_7005356687741292810905052 | 7005356687741292810905052376848253103148129586593063893123245626538640055338682932521036431859015205894943971494383748998298854644686915978817066944438608 | 2025-04-16T21:13:01 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -446.694826 | [
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[
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0.0013... | [] | null | null | null | -164.162791 | null | null | 0.005345 | 0.00204 | null | CO_1229468203744978135139315 | 12294682037449781351393155295988188684290460071706012187504899823883470243698252705098141125599519086365125822993281384910345067810324491283367467302394225 | 8838877151653097960247535840999720228787024635149085998205250654139792054389697979369019628106257002203660599626842184130882394135485239242690181093442260 | [
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[
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[
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true,
true
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PO_7016276380084650024300099 | 7016276380084650024300099877906780727934014465769289158988092780286883272684171997413799307090311790859707587165955601673659678503108546844498893882166400 | 2025-04-16T15:43:17 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -446.999886 | [
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true
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PO_7268035461394609774537176 | 7268035461394609774537176834906908713616140839621146844506397894220611949442782854572815611620162054634749191370910081479999116885328873238864457903504141 | 2025-04-16T18:05:23 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -445.652273 | [
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[
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[
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PO_1294776293721076387904328 | 12947762937210763879043286683863699184812584301576103239286296643480559644780377711188719170443957762966467592810797398195725058682626375843266144087823956 | 2025-04-16T18:54:19 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -446.699296 | [
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[
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PO_7456893070627655342541225 | 7456893070627655342541225082179763849558652730531951932721750038773811534897863213122966262710704443775217093921467288020068198297873313368869760529355905 | 2025-04-16T18:55:36 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -445.65579 | [
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[
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... | [] | null | null | null | -165.964557 | null | null | 0.00778 | 0.001813 | null | CO_8964497653327856345259875 | 8964497653327856345259875769746919171848293476736766488580636499080196044818502981565769940546905981858789651744518464764224141820257918918956511875150811 | 159592849756158534202344495254944838301207529046003992621945644850717517262730827278208686457822307889199625764399206861524669875833593194829420037839071 | [
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[
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true,
true
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PO_7505643803701135604843926 | 750564380370113560484392629931874785805252316327158027637478736220142402030823585706894479276486254991470283625281645749964440469772355607415539097755498 | 2025-04-16T21:52:07 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -446.682413 | [
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[
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true
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PO_7541976034453292806913807 | 7541976034453292806913807758250852585840875085843331051816485063144265915364237600053735337821960142920640413537776599102069790889473726723600485290326708 | 2025-04-16T18:06:12 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -443.48867 | [
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[
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0.000... | [] | null | null | null | -163.797437 | null | null | 0.005047 | 0.002239 | null | CO_4453516209051897861037062 | 4453516209051897861037062650264503519243932548528433897919199119422214308293954806305236252066024528337020351940066967005164703581738094707643735715143294 | 11624252317004864178096502459223415766825073539057716781392388957541675971590875883474228812809023665001754883476346672551648820968950594728089969621641700 | [
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PO_7570511035492883105508292 | 7570511035492883105508292991394900388949555362770762116146634573053748466112008907431779236989686098550509937014090969265296699996892577009429175370148644 | 2025-04-16T21:51:46 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -448.859028 | [
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[
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19.196,
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[
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true
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PO_7592105843751411206421297 | 7592105843751411206421297802667565754765100100026441740028813001603400453481006954233711006811148007428893885754788952519123918038520053161324522591543932 | 2025-04-17T17:35:57 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -444.030146 | [
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[
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[
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true
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... | 160 | 4 | 0 | [
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[
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[
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[
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[
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true,
true,
true
] | CdCs32I96Pb31 | CdCs32I96Pb31 | A96B32C31D | [
"Cd",
"Cs",
"I",
"Pb"
] | [
0.00625,
0.2,
0.6,
0.19375
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... | 160 | 4 | 0 | [
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PO_7948380935633467587288120 | 7948380935633467587288120738382870713453503739681402320553788758889488374259018735132037857906876075523502675303011157638327243106539189182666039327637164 | 2025-04-16T17:24:20 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -445.660669 | [
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[
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[
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-0.0002... | [] | null | null | null | -165.969436 | null | null | 0.009059 | 0.002639 | null | CO_6080632005427011519663279 | 608063200542701151966327950262421466114664309258369122224376168000106530259440233989497775115088841514586248350183060327852109197641200726135910361778013 | 13117036679802073480104052670182744017349191958592810156459147732484355481208538197342321792277307914056163099033996343996927587876992335491901039753212698 | [
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[
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19.196,
1.1754159978216296e-15
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[
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[
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3.0360385000000014
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[
4.35051808,
5.99875,
14.72896149999999... | [
true,
true,
true
] | Cd3Cs32I96Pb29 | Cd3Cs32I96Pb29 | A96B32C29D3 | [
"Cd",
"Cs",
"I",
"Pb"
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0.01875,
0.2,
0.6,
0.18125
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... | 160 | 4 | 0 | [
0,
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PO_7935055274121286995061763 | 7935055274121286995061763611315925491542924915373272746162051044709394165309131857137589750428707665217204355967928917189843127794702112416437579104446895 | 2025-04-16T21:51:00 | DS_doj9b688juif_0 | 2 | VASP | DFT-PBE | -453.141243 | [
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[
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[
-0.00150723,
-0.0013... | [] | null | null | null | -164.927606 | null | null | 0.002004 | 0.001312 | null | CO_1241440439819343634453408 | 12414404398193436344534086817167235162681137055752143993660104434851813697090151024667142136124982335767235628385404024980418004884373535778263733498182033 | 4821561747382735936325755259774593467676503357443089597396493331076907812483524860718956879166564764988087306422844539716278837766910594667816883440275629 | [
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[
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[
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[
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... | [
true,
true,
true
] | Cs32I96Pb32 | CsI3Pb | A3BC | [
"Cs",
"I",
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0.2,
0.6,
0.2
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... | 160 | 3 | 0 | [
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0,
0
] | [
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"black0Zn0_0"
] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/5993/MD_1237489082083771105585993.json | null | {"dopant": "Zn", "num_substites": 0, "phase": "black", "relaxed_cell": [[18.26117821, -3.144e-05, -1.215e-05], [-3.624e-05, 17.41725508, -1.97e-06], [-1.676e-05, -2.13e-06, 25.3118254]], "relaxed_positions": [[3.8866146491257583, 4.136723669014996, 3.1639854990081906], [14.374323911557028, 13.280480444033914, 9.4918713... | {"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_388986505640297067038088... |
PO_7973990848355396349647729 | 7973990848355396349647729760416084829167640407672386698989431095792726890026025231902538377222780175598316252642011854200538563146830387669052177345570671 | 2025-04-16T20:09:21 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -448.746644 | [
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0.00491725
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[
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[
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-0.000594... | [] | null | null | null | -165.500172 | null | null | 0.008332 | 0.002648 | null | CO_1135298859177176245878873 | 11352988591771762458788733787233930353624206755025497355967505740193199650597961444705567386502782858521730720415250407242011323429610248832345060891353833 | 3598351161422797777616756284667456653105087550265432538464435630512812513238426368012408885099179569415792837567638149550590449977239233821794297067979934 | [
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[
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[
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[
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[
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[
4.35051808,
5.99875,
14.72896149999999... | [
true,
true,
true
] | Cs32I96Pb30Zn2 | Cs16I48Pb15Zn | A48B16C15D | [
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"I",
"Pb",
"Zn"
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0.2,
0.6,
0.1875,
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82,
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82,
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82,
... | 160 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/1694/MD_9323356740307460802651694.json | null | {"dopant": "Zn", "num_substites": 2, "phase": "yellow", "relaxed_cell": [[21.77487658, 0.0, -0.00358517], [0.0, 19.42331013, 0.0], [-0.00310487, 0.0, 18.21202946]], "relaxed_positions": [[4.661692045701669, 1.2018948133011689, 15.058087726232829], [0.8472313980999217, 18.213066595305655, 5.942077304583787], [10.0576312... | {"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_388986505640297067038088... |
PO_7956149942790578734279062 | 7956149942790578734279062499010251516077711907350980892510725735815223378277529369122567026932692096102340580499216328600416628947123419424403989810255543 | 2025-04-16T16:09:45 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -443.944497 | [
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[
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[
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],
[
-0.00237469,
-0.00... | [] | null | null | null | -163.181606 | null | null | 0.009911 | 0.002116 | null | CO_1334670085480684581658547 | 1334670085480684581658547484870397559101857638263950353227816710592785739604418668950400592676523285298148616699337888450126086859253958110034851966973991 | 3484977148986676897560835786245035010298228782975375178343405890308880756396193858992322009354785838207713510857827671907684609260241034073488776158687004 | [
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[
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] | [
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21.82635
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[
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... | [
true,
true,
true
] | Cs32I96Pb29Zn3 | Cs32I96Pb29Zn3 | A96B32C29D3 | [
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"I",
"Pb",
"Zn"
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0.18125,
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82,
... | 160 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/5273/MD_9718011105846100945395273.json | null | {"dopant": "Zn", "num_substites": 3, "phase": "black", "relaxed_cell": [[18.31228357, -0.05250991, -0.0923514], [-0.05066042, 17.29160566, -0.03803205], [-0.12867374, -0.05614315, 25.51172183]], "relaxed_positions": [[3.848547763807468, 4.1637736554351426, 3.137594334096665], [14.467481088155644, 13.260344496769951, 9.... | {"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_388986505640297067038088... |
PO_1393731147680421791869538 | 1393731147680421791869538669453741790911209232211205220042510118938466792817171090847733687622407465352102087990478209244601632307599464506940000869354019 | 2025-04-17T17:56:16 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -446.989287 | [
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[
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[
-0.00100513,
0.000807... | [] | null | null | null | -163.742815 | null | null | 0.009895 | 0.002212 | null | CO_1075740987850227468998865 | 10757409878502274689988650146448257552515759306057164945578771135845320984923546191685567370257312456685973850458138127948892881179288490849956280900572559 | 1660729678860221088347831197504471255672475242109489333688988829371749631319108145226110550261124665817538921271945210159899879676204535968483819567613940 | [
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[
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... | [
true,
true,
true
] | Cs32I96Pb30Zn2 | Cs16I48Pb15Zn | A48B16C15D | [
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... | 160 | 4 | 0 | [
0,
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] | [
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] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/0691/MD_5261857525212485298840691.json | null | {"dopant": "Zn", "num_substites": 2, "phase": "black", "relaxed_cell": [[18.27936513, -0.07590779, 0.01248015], [-0.07260366, 17.42165033, -0.05702724], [0.01739691, -0.08291971, 25.38999018]], "relaxed_positions": [[3.9311424035797975, 4.169451355564365, 3.1570768550254096], [14.282035456512503, 13.439423560803453, 9.... | {"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_388986505640297067038088... |
PO_8050661747105342182352410 | 8050661747105342182352410566696429221390344836056783127138048790122820185561344756964939596010748348160730018533523407750751339591503874767474527468544779 | 2025-04-16T19:06:05 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -443.336886 | [
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PO_8096900696826496144777770 | 8096900696826496144777770440020046996910212537448712379262870181651918816194762880909688192466429727446318075633997698617144429280499112816624553240728711 | 2025-04-16T16:55:04 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -448.859867 | [
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[
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[
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[
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PO_8338556319256518710895673 | 8338556319256518710895673476155035762568047814039279183940071586809894782892167559853053293422076156901188458007082006938879877518629149896915761475093654 | 2025-04-16T20:45:40 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -446.68322 | [
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[
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14.72896149999999... | [
true,
true,
true
] | Cs32I96Pb30Zn2 | Cs16I48Pb15Zn | A48B16C15D | [
"Cs",
"I",
"Pb",
"Zn"
] | [
0.2,
0.6,
0.1875,
0.0125
] | [
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55,
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
... | 160 | 4 | 0 | [
0,
0,
0
] | [
"yellow2Zn4_4"
] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/1917/MD_1036027577920721328961917.json | null | {"dopant": "Zn", "num_substites": 2, "phase": "yellow", "relaxed_cell": [[21.86587833, -0.07162488, -1.326e-05], [-0.06360505, 19.50219323, 4e-07], [-1.263e-05, -2.1e-07, 18.19834565]], "relaxed_positions": [[4.6596355607976, 1.2481649597943207, 15.042934607174224], [0.7183105352304557, 18.298460545096468, 5.9902508881... | {"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_388986505640297067038088... |
PO_2172032881123347841414007 | 2172032881123347841414007100540722846981913299027507512973394819902838621288642083499583531467464622699756687722321586024882116476694954266164563797002187 | 2025-04-16T16:49:48 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -443.483027 | [
[
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0.00141485
],
[
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[
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[
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],
[
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0.00098533
],
[
0.00037999,
0.00072... | [] | null | null | null | -163.791794 | null | null | 0.008066 | 0.002407 | null | CO_2113673476937508280351182 | 2113673476937508280351182713976362381033738036565325711513679623306962636296813694513716598198373467679197292487979127646372742834782516471151773623462498 | 10047648422047888460767639826548307696604122831864049676427523287715124013460320609513250791664219661374899191724720284114302410431492694523659143747866298 | [
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0,
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],
[
-1.0503305737567189e-15,
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
] | Cd3Cs32I96Pb29 | Cd3Cs32I96Pb29 | A96B32C29D3 | [
"Cd",
"Cs",
"I",
"Pb"
] | [
0.01875,
0.2,
0.6,
0.18125
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
... | 160 | 4 | 0 | [
0,
0,
0
] | [
"black3Cd75_75"
] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/3612/MD_3197557856976701431133612.json | null | {"dopant": "Cd", "num_substites": 3, "phase": "black", "relaxed_cell": [[18.20310912, -0.01663112, 0.00782129], [-0.01670859, 17.4023362, 0.0036655], [0.01301204, 0.0053256, 25.17449359]], "relaxed_positions": [[3.9449728287558528, 4.119160046739375, 3.143609257505362], [14.339149748636187, 13.257892743141632, 9.431615... | {"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_388986505640297067038088... |
PO_2191406982833528691128311 | 2191406982833528691128311860338623828307178129353030571440771473437632781786083260882243116132608495047392752297282760128514763112594400569993577053872453 | 2025-04-16T18:52:40 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -446.144731 | [
[
-0.00056428,
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-0.00238977
],
[
0.00050529,
-0.00069908,
-0.00198273
],
[
-0.0013544,
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0.00160992
],
[
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-0.00268623
],
[
0.00253293,
-0.00259287,
-0.00185329
],
[
-0.00240212,
-0.... | [] | null | null | null | -165.38184 | null | null | 0.007647 | 0.002358 | null | CO_1271553748894184119613208 | 12715537488941841196132085948943304425961700268001375788951443289536542709663116156412828244336769343327875306095495510287158655118077851967920302157793872 | 4239530447955858955935225646433576871375766097102704001456649367241112945359618089463807789782653511979269280681721710300326533423835954756562024731305454 | [
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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,
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],
[
0.8804819199999988,
17.99625,
5.846461500000001
],
[
9.58151808,
1.19975,
11.918538500000002
],
[
16.57348192,
3.5992500000000005,
3.0360385000000014
],
[
4.35051808,
5.99875,
14.72896149999999... | [
true,
true,
true
] | Cs32I96Pb29Zn3 | Cs32I96Pb29Zn3 | A96B32C29D3 | [
"Cs",
"I",
"Pb",
"Zn"
] | [
0.2,
0.6,
0.18125,
0.01875
] | [
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55,
55,
55,
55,
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55,
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30,
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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
] | [
"yellow3Zn5_5"
] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/2427/MD_2222275091888307907172427.json | null | {"dopant": "Zn", "num_substites": 3, "phase": "yellow", "relaxed_cell": [[21.82212816, -0.10955064, -0.00241897], [-0.09615581, 19.47538215, -0.03225356], [-0.00330239, -0.02965958, 18.24390016]], "relaxed_positions": [[4.4041445840038875, 1.2736820435993625, 15.014612458124354], [0.6664508844139729, 18.248979726037227... | {"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_388986505640297067038088... |
PO_8816850498538338261403943 | 8816850498538338261403943920595798295756959279523019948613064311836027160581044635290859768345327185144410979613022610062136671900172105521022344228274118 | 2025-04-16T21:51:00 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -443.485532 | [
[
0.00047936,
-0.00066721,
0.00148071
],
[
0.00026586,
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0.00031482
],
[
0.00080025,
0.00118091,
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],
[
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0.00343362
],
[
0.00348042,
-0.00130262,
0.00244507
],
[
-0.00341372,
0.004058... | [] | null | null | null | -163.794299 | null | null | 0.00755 | 0.002276 | null | CO_9501214663026094622171917 | 9501214663026094622171917461814650032460804425023095293235583594267857097381828249234515562825946250872438898306837984229785724854861891192091472177116408 | 6075068117646577839030336246739249720110327520999372457834094682175698238935464922033560038233970987117455708730589995984056493580462390510168760865166682 | [
[
17.7122,
0,
1.0845594517928875e-15
],
[
-1.0503305737567189e-15,
17.1532,
1.0503305737567189e-15
],
[
0,
0,
24.9444
]
] | [
[
4.073274634,
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3.1180500000000007
],
[
13.638748244,
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9.354150000000002
],
[
8.501324633999998,
17.109459339999997,
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,
55,
55,
55,
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55,
55,
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55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
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
] | [
"black3Cd20_20"
] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/1654/MD_8160814610541192987781654.json | null | {"dopant": "Cd", "num_substites": 3, "phase": "black", "relaxed_cell": [[18.14067031, -0.0057657, 0.01063835], [-0.00516008, 17.37389115, -0.00653183], [0.01543541, -0.00960604, 25.21285938]], "relaxed_positions": [[3.84187652298336, 4.1190814135175, 3.139254802457452], [14.234275372909003, 13.109534140257141, 9.453332... | {"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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