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_4468087362208012715215303
|
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| 2025-04-16T16:49:28
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.128421
|
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Cs32I96Pb29Zn3
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/8563/MD_3997699547244978236288563.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_4548174274389482858111632
|
4548174274389482858111632273995469132770120591020650871631175094044645378033710214106628238539140818646060859957118176685581769921214366088891890092579553
| 2025-04-16T20:52:57
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -449.25016
|
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/9421/MD_8140240539361301465299421.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_1055758504135291988563256
|
10557585041352919885632568382093397508588331757790328185476935877650554530740210560792026922424598500746512503733846718469516756891505772508014206988346711
| 2025-04-16T16:08:27
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.661005
|
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/8745/MD_9568541012127314251858745.json
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0.07135344666666667, "space_group_number": 2, "supercell": "2x2x2", "hash": "956854101212731425185874599816562907769547066490566103741782630665358194972207435508612138239562068494580188692612363525503031222696684375150749937541000", "id": "MD_9568541012127314251858745"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_4744836999267930331453883
|
4744836999267930331453883865370806968584814641376071698361750143332287607921999185299276119733918052645979394950111078834044324887850422515424417076722823
| 2025-04-16T17:36:02
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.857133
|
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| null |
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0.013305856666666666, "space_group_number": 1, "supercell": "2x2x2", "hash": "10963746154090782947066728211850366070752061418156046225538843308917941869268359056064353759512295620685261257081045651461329086031806695736054214548584414", "id": "MD_1096374615409078294706672"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1066951643351222491465458
|
10669516433512224914654586570381451426207040374805757169875387987897233673776868263224346446643813533441318932584158724653568180029974226020351638391853171
| 2025-04-16T21:27:46
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.147548
|
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data/MD/1843/MD_6634516775617321743621843.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1066411825664819002861283
|
10664118256648190028612834574170408149638778168829305566211046954923247326416613830516587482046642751025175116593580603420799292114643703291456881595694045
| 2025-04-16T21:43:16
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.917119
|
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data/MD/8923/MD_3223983869179946300588923.json
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_5050395419497093777755235
|
5050395419497093777755235575265157737162380531455051584820036014926389127439875070563912576459109038006604536022438436912262277762201707427824067578418970
| 2025-04-16T18:04:10
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.940284
|
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data/MD/4011/MD_9187643201769073082724011.json
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1030202222485470337935703
|
10302022224854703379357036061490061113437789203090418559063067386923272223057856071470985543167146268419697387706074866403880101040867002241336361731713108
| 2025-04-16T18:54:22
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.697925
|
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_5165654876929309081830591
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5165654876929309081830591219153183637823036285857205396909258850171902665009521893743599383345424787493074145155564592424580412266906549894605428530185200
| 2025-04-16T15:14:03
|
DS_doj9b688juif_0
| 1
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VASP
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DFT-PBE
| -445.639555
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PO_5155514767269215738984936
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| 2025-04-16T21:43:25
|
DS_doj9b688juif_0
| 1
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VASP
|
DFT-PBE
| -443.907341
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A96B32C29D3
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| 4
| 0
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/0903/MD_1298210387440715781390903.json
| null |
{"dopant": "Zn", "num_substites": 3, "phase": "black", "relaxed_cell": [[18.3394198, -0.0687797, -0.04973699], [-0.06744469, 17.28772541, 0.01583179], [-0.06795394, 0.02214607, 25.47023294]], "relaxed_positions": [[4.055478699601775, 4.004826915728177, 3.168015160373549], [14.217403075687475, 12.899159113270283, 9.426589850598942], [8.55300812930505, 0.3672515974879542, 3.1763261736570887], [0.6793923492944898, 8.382673145348402, 22.216681250933302], [3.8931467798913055, 4.147239949104897, 15.922372655209077], [14.232667260511205, 13.071664707957792, 22.309481155580727], [8.65610409846169, 0.3867450626198011, 15.914691909469328], [0.5789793930020938, 8.282833902209177, 9.53358672958492], [3.720355292218655, 12.79383614109568, 3.4133283130230856], [14.483153288861992, 4.7898454655135385, 9.539554785997408], [8.476415376983734, 8.839102537329751, 3.1031005606695152], [0.6426373615217712, 17.07256254583246, 22.2285225438839], [3.654447167542345, 12.631493097327345, 15.914009531339621], 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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1082712586020948960901836
|
10827125860209489609018364331138064595488056054884565305882992652208220075798722005769295005990583533368802563268542346718734810934638415414488924793676584
| 2025-04-16T20:38:41
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -449.218149
|
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/4973/MD_7095710448711942121574973.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1082776158108339539399843
|
10827761581083395393998430870006754580946613839425961778710746560977549069119875083452886039861152064905827855972579475492643816897732012609797679904088425
| 2025-04-16T21:37:17
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -448.74909
|
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data/MD/6967/MD_1763062728742355565666967.json
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_5173858187043233507490955
|
5173858187043233507490955411979045225476826557060456873210837670911868829809215992104536866209692799205197519112026211535938274082097121930043572834535321
| 2025-04-16T17:20:39
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -444.113562
|
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Cs32I96Pb29Zn3
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Cs32I96Pb29Zn3
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A96B32C29D3
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/9036/MD_1120805145861082336199036.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1032570001112130876211147
|
10325700011121308762111478465139231513716668851883863192965826181678076417101558977377377568299383089125914809930592409649559895702851605983757017420831816
| 2025-04-16T15:43:39
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -444.012348
|
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Cs32I96Pb29Zn3
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Cs32I96Pb29Zn3
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A96B32C29D3
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/6677/MD_6761743867450054300426677.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1087336670460164802855237
|
10873366704601648028552374713965913776297798361081569973550361780787387845655514374274014865827346837807821769323868592832832415305440485683145043957111721
| 2025-04-17T18:06:06
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -448.736364
|
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Cs32I96Pb30Zn2
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Cs16I48Pb15Zn
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A48B16C15D
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| 4
| 0
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/0199/MD_4222119962363489023900199.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1036219477252248707075054
|
10362194772522487070750542470797841921053436422538281195526749912744545567674078624288893326419562320921726201467153134885472480893952167057120884764788732
| 2025-04-16T21:12:41
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.483015
|
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Cd3Cs32I96Pb29
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Cd3Cs32I96Pb29
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A96B32C29D3
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| 4
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/6545/MD_9986730921199719446176545.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1036642693010303172482253
|
10366426930103031724822537660328660837383836246039979013028085913005793242189301835035449965852139033526511649505015209607099483819007706667996220479614043
| 2025-04-16T18:02:06
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -452.068273
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/6436/MD_1492927163222353386826436.json
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_1093477219342893275547007
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10934772193428932755470073091831260947556292248598186722089171161830165453827542541007913437981475045570382514512573360702754123933449844773879835622719382
| 2025-04-16T16:03:23
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.494514
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Cd3Cs32I96Pb29
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Cd3Cs32I96Pb29
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A96B32C29D3
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/7378/MD_3323049207255795065687378.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1038241847215608672390436
|
1038241847215608672390436574911843076764783231494907751368082027009841697029439143984234905311769702921254772531615727844151884653116316524462610739194583
| 2025-04-16T18:40:35
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -452.005951
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Cs32I96Pb31Zn
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Cs32I96Pb31Zn
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A96B32C31D
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[
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[
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| 4
| 0
|
[
0,
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/2168/MD_1036605709896614101412168.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_5421922794515267559324772
|
5421922794515267559324772641108133277022646102096155017287314818233824549656695568406005329049894269640284209552493215525421174458255148511763939006021598
| 2025-04-16T15:41:03
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.896997
|
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Cs32I96Pb29Zn3
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Cs32I96Pb29Zn3
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A96B32C29D3
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/4197/MD_8613118004912739071984197.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_5447668230754970062741809
|
5447668230754970062741809789838180891451602031700182500088779128223738928905306129700082018530820998438608158162891385707906386770355798152063631476083515
| 2025-04-16T17:24:20
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -448.847677
|
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CdCs16I48Pb15
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A48B16C15D
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/9480/MD_1050765728684205242739480.json
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_5504344333179588236519760
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5504344333179588236519760459152253549158573201536380685265559016704263027900701188903341523759871631803173458840441697500586399285703306004381739270931810
| 2025-04-17T18:06:06
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -448.99946
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Cs32I96Pb30Zn2
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Cs16I48Pb15Zn
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A48B16C15D
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/8060/MD_7481478268725541714988060.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1104036096268886027535884
|
11040360962688860275358841523103487772164072995056396736263928026966824733894051203893533913917615803094121119171955841825528456427375592494959869631640980
| 2025-04-16T16:32:07
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -445.654853
|
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Cd3Cs32I96Pb29
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Cd3Cs32I96Pb29
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A96B32C29D3
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/5807/MD_1247925041861441035045807.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_5640933718871746244597863
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| 2025-04-16T20:32:44
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -450.075956
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Cs32I96Pb31Zn
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Cs32I96Pb31Zn
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A96B32C31D
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| 4
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/3496/MD_4954283911154232043973496.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1114962017041082167186737
|
11149620170410821671867375635669987408762953744167884949984736575589678620910728300787024359861245859238448681218956577426103472666809391741849351307406040
| 2025-04-16T17:45:47
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.942248
|
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Cs32I96Pb30Zn2
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Cs16I48Pb15Zn
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A48B16C15D
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/4186/MD_8856023242509174347884186.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1119865088063785089269369
|
11198650880637850892693697580352893348056705656492925675965096885376212181745769563475594549426799809746909722051786890806803861182266822143550166538742079
| 2025-04-16T17:45:47
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -448.644969
|
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Cs32I96Pb30Zn2
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Cs16I48Pb15Zn
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A48B16C15D
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/3799/MD_2238674893858588745233799.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_5730378767677858311663804
|
5730378767677858311663804664987352461083105800134826566891175838949442082262943193213137960172740564222419877514259299798153025157376006613052944211517356
| 2025-04-16T18:26:59
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.884662
|
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Cs32I96Pb29Zn3
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Cs32I96Pb29Zn3
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A96B32C29D3
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/2202/MD_1335810081938751782652202.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_5794766783146778433412706
|
5794766783146778433412706454078150379982731189097817330348485181483029502928906306996601096382036922045331523113666665101446300618243954273305285628655881
| 2025-04-16T20:11:06
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -448.749361
|
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Cs32I96Pb30Zn2
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Cs16I48Pb15Zn
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A48B16C15D
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[
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[
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/4985/MD_1191708677993192751604985.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1127932131871663083159274
|
11279321318716630831592743172225492932472907972461518815271601771322461364246612020710602359343193857922150664086604864590007741394617904844340573306573000
| 2025-04-16T18:04:13
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.596827
|
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Cd3Cs32I96Pb29
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Cd3Cs32I96Pb29
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A96B32C29D3
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/4095/MD_4530595918741080516004095.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1131658903986341651414904
|
11316589039863416514149046761335578872197519040676977734230461976692594654671163774381426102185564723190239905819981483328251211912025218411061599446361942
| 2025-04-16T21:14:40
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -444.045313
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Cs32I96Pb29Zn3
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Cs32I96Pb29Zn3
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A96B32C29D3
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/7022/MD_1157027837627266019887022.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_5889689924844385364088035
|
5889689924844385364088035242891962368373099125943858821340247136859622757976275038687616734153192119890759810483899307708776420429875105265601893526712167
| 2025-04-16T22:03:29
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.389693
|
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Cd3Cs32I96Pb29
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Cd3Cs32I96Pb29
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A96B32C29D3
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/1326/MD_7346655868406767641201326.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1149855411471718801030918
|
11498554114717188010309184051796478126903624240091708427358227283495644881638142119424275159164129740632920618408786649857934812492184290154361698617711169
| 2025-04-16T20:41:30
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.856602
|
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Cs32I96Pb29Zn3
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Cs32I96Pb29Zn3
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A96B32C29D3
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[
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/8932/MD_1132804866045071637528932.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1152816378662311427213533
|
1152816378662311427213533811266154048656896856057442272993227776285113428680858373687736252574611236949903618663455885320194438378185437633310024910292751
| 2025-04-16T15:45:10
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.962905
|
[
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Cs32I96Pb30Zn2
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Cs16I48Pb15Zn
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A48B16C15D
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/7731/MD_1560133590930227376257731.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_1158440931432321490528054
|
1158440931432321490528054821009230736477787528377800532856871269397796612840502704019653719858092073542911479679262252439232117315747936707092638387244802
| 2025-04-16T16:46:17
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.918299
|
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/3897/MD_1033783745358551627763897.json
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_1163766219695960734292123
|
11637662196959607342921235142805502792237847211467118936621246804376551764372725481893445402002873898537388943339263172056218389613148991004709437722079290
| 2025-04-17T18:37:27
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.730189
|
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/4897/MD_1164042546623450467834897.json
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"relaxed_pressure": 0.05357963333333334, "space_group_number": 1, "supercell": "2x2x2", "hash": "11640425466234504678348973490906543373082284761138077167507640807861269443774280799413320655124284367930296939587350579788211358247856361177845251575388090", "id": "MD_1164042546623450467834897"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1173370869279791466816982
|
11733708692797914668169829251703268864461812865723084713217007192927455954149909999709841868077928389807030064118885331872521606945471626483895430091549072
| 2025-04-16T18:07:46
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -448.859243
|
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[] | null | null | null | -166.327209
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1.709468940948813]], "relaxed_pressure": 0.10264697, "space_group_number": 1, "supercell": "2x4x1", "hash": "8484633425571947121960917052554832269213809788621058740479790841862300146153378136515633284810808578953760999283214355503264472383397194834744171051634668", "id": "MD_8484633425571947121960917"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1170963814968166603527288
|
1170963814968166603527288437060248077662880025800719315304366262163662934363164948163275389484150483319501765056849192934786653728579893026402582076782843
| 2025-04-16T21:38:17
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.994589
|
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| null |
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"relaxed_pressure": 0.16536305333333334, "space_group_number": 1, "supercell": "2x2x2", "hash": "10372141077842760050841235269444031008822730543201622477228385491965407335574573288796485886551158864006281268710240506605799621212660762802418309199752135", "id": "MD_1037214107784276005084123"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1171427301546962552935434
|
11714273015469625529354347228760030640387197098110279840047412780335126482232199452239107156840382675309914300425229407082871885791572766080328751480925451
| 2025-04-16T19:02:01
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.947903
|
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data/MD/7711/MD_1098649774963210506587711.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1180781060678237811105028
|
11807810606782378111050283316329852235304541376846657955154188401829875248716123735312150415120681087483077242800352534066504683262451646832679220366343319
| 2025-04-16T18:40:27
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.471926
|
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data/MD/6714/MD_9211499103443464364566714.json
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1178863606675150676351164
|
1178863606675150676351164384893042654344551931337683804853792786942861531066411793354443159802323872541271372483244908679031635503400461395816580543252818
| 2025-04-16T17:28:31
|
DS_doj9b688juif_0
| 2
|
VASP
|
DFT-PBE
| -455.275068
|
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1186052447866447921904201
|
11860524478664479219042014798494229322088854485381225731765231430209957615810463630515125601991320888403472168461238376763644831425517491035483703010171656
| 2025-04-16T18:47:00
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -448.862383
|
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|
[
0,
0,
0
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[
"yellow2Cd7_7"
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/8585/MD_4288482145326015918578585.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1189184811663660049217174
|
11891848116636600492171748192353027747411329040204936970910603303983192189709556045308054468153716384759987468179803245661669287465136632107112677031910414
| 2025-04-16T16:29:44
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -448.859517
|
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data/MD/1693/MD_3375244002951810444741693.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_6440337366523267196852045
|
6440337366523267196852045070618239258713918203665763879446775053419553530115686368570545333662416989156096552799223221866493618710324243612341806078777037
| 2025-04-16T20:16:22
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -448.844896
|
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data/MD/6655/MD_8035634434647648989416655.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_6485700223383710157356585
|
6485700223383710157356585178319045557142712498174490964736796332530933552137138944676027495162961574684285180003887936519631977776203178053070915721259784
| 2025-04-16T16:04:01
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -445.9226
|
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data/MD/7679/MD_1499866242937331287377679.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1196052592209656657635331
|
11960525922096566576353314809763521945701215848554383168160982591680492415426902371082076590171698720826712953225066994007501766429008887782606126580864092
| 2025-04-16T17:06:11
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -448.74712
|
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data/MD/5291/MD_9566652826379110899985291.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1200801662577834255016059
|
12008016625778342550160599143163735412863878631150963849591093859900336881569620567931994373528210393886860785652403568610676309040537392930398995547328198
| 2025-04-16T16:30:10
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.299219
|
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data/MD/5205/MD_4264655389367511781165205.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1201423269491301968457056
|
12014232694913019684570562763247094759094049122417150771311850705984891415796159210738370475203717708418161213071380827058342913711371146270826598922680815
| 2025-04-16T18:03:25
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -447.015616
|
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data/MD/4794/MD_9262559105525818903854794.json
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1207989275334490597871758
|
1207989275334490597871758738218320449541470725275268095690652869357554235672180480820181968873891846686672144588633106095987186309319190527176170211828300
| 2025-04-16T18:34:51
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -445.658996
|
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_1209890342385961255358804
|
12098903423859612553588041987407665787521235510671638731541151548547901521187605464620397793179136106455979052129677318045476937025604656636732248860065897
| 2025-04-16T16:10:12
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -444.134678
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_6607404595306506378244883
|
6607404595306506378244883573580848952106135575489547694589051000319292986378112719694451760186790956753285851670741048713525442025828430041602015202947280
| 2025-04-16T17:03:28
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -444.147898
|
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data/MD/8129/MD_1131233436135308548518129.json
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_6678903402185186180306584
|
6678903402185186180306584081261700692684469961673207142787314937154301713590746623142400405300117074076201855179565354373007589790107997789802748757120623
| 2025-04-17T18:06:06
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -445.645192
|
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_1218383829173020595605409
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12183838291730205956054093352229978000420361457530122214191724357896387716946019270803025130134826688875971724126620924237816033722615848074613445638727748
| 2025-04-16T15:45:08
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.496981
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/9440/MD_5268873032900284341339440.json
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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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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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
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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Cd2Cs32I96Pb30
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CdCs16I48Pb15
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A48B16C15D
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[
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| 4
| 0
|
[
0,
0,
0
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[
"black2Cd7_7"
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/6162/MD_5902844118521157888936162.json
| null |
{"dopant": "Cd", "num_substites": 2, "phase": "black", "relaxed_cell": [[18.17179816, -0.01355374, 5.57e-06], [-0.01243241, 17.38583135, 3.19e-06], [8.47e-06, 4.49e-06, 25.27135717]], "relaxed_positions": [[3.8649187141672345, 4.145020150652116, 3.1589377665670497], [14.254630495030836, 13.094395485549676, 9.481584457868012], [8.41736341375325, 0.1984097864756674, 3.1589328779023553], [0.5789793867337748, 8.41348726330145, 22.01290421595154], [3.9399299276296533, 4.112983666005112, 15.794610050843513], [14.254637799730789, 13.09442050197805, 22.107657905439964], [8.479513125473064, 0.12350406794975093, 15.794613742621037], [0.5789712023883502, 8.41351061382713, 9.576310855604545], [3.844111688192238, 12.794686784393953, 3.15894212899704], [14.23202508783464, 4.650896417936075, 9.554212022213884], [8.41282189946237, 8.939383840348885, 3.158943832646484], [0.6272941154039768, 17.22825132443264, 22.102544870220978], [3.8024445557469146, 12.844501804322489, 15.794602767705385], 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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1245075991657562520873370
|
12450759916575625208733707361781295637473916510580166883477286204809037543390080599166045249085308898835018179872595824418810194425444100396551500284572997
| 2025-04-16T20:25:58
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.244823
|
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Cs32I96Pb29Zn3
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Cs32I96Pb29Zn3
|
A96B32C29D3
|
[
"Cs",
"I",
"Pb",
"Zn"
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[
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| 4
| 0
|
[
0,
0,
0
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[
"yellow3Zn0_0"
] | null |
data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/8997/MD_8839577141296808248978997.json
| null |
{"dopant": "Zn", "num_substites": 3, "phase": "yellow", "relaxed_cell": [[21.85684878, -0.08731314, -0.01986294], [-0.07730733, 19.47774672, -0.00447405], [-0.01641578, -0.00488943, 18.21469921]], "relaxed_positions": [[4.406998903817359, 1.2843909280744585, 14.99266920304249], [0.7928759393930477, 18.246996882028075, 5.932397814833923], [10.172444492746749, 1.1907320034855176, 12.315168208739518], [17.157196120160034, 3.5461985018678357, 3.097598400603423], [4.624593059167434, 6.061508150016919, 15.016660539025832], [0.6822657960049611, 3.633386456358081, 5.9442865290224915], [10.194906819931449, 6.065244976205638, 12.257081596765579], [17.10757433465021, 8.461166577380665, 3.1613175996465763], [4.636352611493946, 10.931685221686642, 15.053566961726512], [0.7433431012831428, 8.507747065135135, 5.9035458213998595], [9.980123422284178, 10.92398215682195, 12.262981544973421], [17.144343728796755, 13.308179598117928, 3.1951008895504027], [4.516040045316894, 15.828295846540623, 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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1244214827724853944665539
|
12442148277248539446655399951042330968284525544804638027302157122364250015292566636795093613793267288905913902143691975938156571577863557002885440999695079
| 2025-04-16T18:46:02
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -448.85902
|
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A48B16C15D
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/5783/MD_6771402265449695678125783.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_7005356687741292810905052
|
7005356687741292810905052376848253103148129586593063893123245626538640055338682932521036431859015205894943971494383748998298854644686915978817066944438608
| 2025-04-16T21:13:01
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.694826
|
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Cd2Cs32I96Pb30
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CdCs16I48Pb15
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A48B16C15D
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| 4
| 0
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[
0,
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/3851/MD_1326553060910780038673851.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_7016276380084650024300099
|
7016276380084650024300099877906780727934014465769289158988092780286883272684171997413799307090311790859707587165955601673659678503108546844498893882166400
| 2025-04-16T15:43:17
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.999886
|
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Cs32I96Pb30Zn2
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Cs16I48Pb15Zn
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A48B16C15D
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/1215/MD_2812770640093953787601215.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1251510886257343653427482
|
12515108862573436534274827411717483647966860143822703166122332652102074319238875052849944653873746136280972226776271718433606707755058818592888687445094588
| 2025-04-16T18:36:02
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.4803
|
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Cd3Cs32I96Pb29
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Cd3Cs32I96Pb29
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A96B32C29D3
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| 4
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/7806/MD_1327930027229383019557806.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1256950180018821082217539
|
12569501800188210822175394435920652991779231551290684466916637026225513316219398890498856298175130683187908972503092807179968089370184258049880567241401564
| 2025-04-17T17:45:49
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.461154
|
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Cd3Cs32I96Pb29
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Cd3Cs32I96Pb29
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A96B32C29D3
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[
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[
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| 4
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/4138/MD_1336666489251362224084138.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1262936036944829105623338
|
12629360369448291056233388366778186800300669860702405556606439139568864011372219534825789021239133808359962876204952904812813140671335805496957014518658517
| 2025-04-16T20:15:40
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -445.681346
|
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Cd3Cs32I96Pb29
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Cd3Cs32I96Pb29
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A96B32C29D3
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/0017/MD_3321257489916660498860017.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_7194095855523593982021619
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7194095855523593982021619546997211038940042638957127207684044113855095560377247580912042983768714253683290031219991071943617900471433434066559095768664516
| 2025-04-16T15:44:40
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.699272
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Cd2Cs32I96Pb30
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CdCs16I48Pb15
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A48B16C15D
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/1769/MD_6321745307427119362271769.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1271643667764372167613252
|
12716436677643721676132526056504273814834871433096431809299751250425407540536707893854136871394140269408287922047531540076908738718719043903076034669208330
| 2025-04-16T16:26:45
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.282166
|
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Cs32I96Pb30Zn2
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Cs16I48Pb15Zn
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A48B16C15D
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/9684/MD_4727199664989901968879684.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_7268035461394609774537176
|
7268035461394609774537176834906908713616140839621146844506397894220611949442782854572815611620162054634749191370910081479999116885328873238864457903504141
| 2025-04-16T18:05:23
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -445.652273
|
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Cd3Cs32I96Pb29
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Cd3Cs32I96Pb29
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A96B32C29D3
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/0032/MD_1971634058918430898150032.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1277423925246502813907259
|
12774239252465028139072590562731002156036053922435789041481908579603084868555379816575656704908524117433155086922906763762953928726757044059930428764894454
| 2025-04-16T17:36:02
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.487021
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Cs32I96Pb29Zn3
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Cs32I96Pb29Zn3
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A96B32C29D3
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/8866/MD_1107787208274103877268866.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1294776293721076387904328
|
12947762937210763879043286683863699184812584301576103239286296643480559644780377711188719170443957762966467592810797398195725058682626375843266144087823956
| 2025-04-16T18:54:19
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.699296
|
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Cd2Cs32I96Pb30
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CdCs16I48Pb15
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A48B16C15D
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/3523/MD_6631041031616619556253523.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_7456893070627655342541225
|
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| 2025-04-16T18:55:36
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -445.65579
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Cd3Cs32I96Pb29
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Cd3Cs32I96Pb29
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A96B32C29D3
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/2813/MD_1544112430174786722992813.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_7505643803701135604843926
|
750564380370113560484392629931874785805252316327158027637478736220142402030823585706894479276486254991470283625281645749964440469772355607415539097755498
| 2025-04-16T21:52:07
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.682413
|
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Cd2Cs32I96Pb30
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CdCs16I48Pb15
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A48B16C15D
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/8602/MD_3184327595555795700608602.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_7556669878331786567924051
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7556669878331786567924051498329746497336564292068638297935446366936020569655488448435757773798581027293961743235295820039688854495168053532192884464902760
| 2025-04-16T17:18:18
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.492117
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Cd3Cs32I96Pb29
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Cd3Cs32I96Pb29
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A96B32C29D3
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[
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[
0.01875,
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/1434/MD_1255968068196814681431434.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_7541976034453292806913807
|
7541976034453292806913807758250852585840875085843331051816485063144265915364237600053735337821960142920640413537776599102069790889473726723600485290326708
| 2025-04-16T18:06:12
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.48867
|
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Cd3Cs32I96Pb29
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Cd3Cs32I96Pb29
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A96B32C29D3
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/1269/MD_4454615225713088269631269.json
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PO_7570511035492883105508292
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| 2025-04-16T21:51:46
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -448.859028
|
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CdCs16I48Pb15
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A48B16C15D
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/2098/MD_8367664353044875350502098.json
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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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Cs32I96Pb29Zn3
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/6789/MD_7324853460253291373646789.json
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_1312415388935128599443227
|
13124153889351285994432279228890309487613124548450702439721061471887799525217427839023263178105019081700936193670219205900201213564246371303541107519774674
| 2025-04-16T16:56:41
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.700611
|
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/4551/MD_5165115371888121188824551.json
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"supercell": "2x2x2", "hash": "5165115371888121188824551565035203155908177512998480520685649585088693925178573747056908102879718319963021980188284096872764300834326827921919491594931838", "id": "MD_5165115371888121188824551"}
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1313837542572510573341352
|
13138375425725105733413525866864386847520091543879004601607424751162426176775073935123128865383116497261046075959759826067964485649720180810694696725557577
| 2025-04-16T21:13:40
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.691635
|
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[] | null | null | null | -164.1596
| null | null | 0.005489
| 0.002487
| null |
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Cd2Cs32I96Pb30
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/8394/MD_1037923327402686547918394.json
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12.133577295443606]], "relaxed_pressure": 0.14003117333333334, "space_group_number": 7, "supercell": "2x2x2", "hash": "10379233274026865479183945656925661378822217914153102812390561046070106672190285929877111600568942072376626132842087506972183802347478246432497986652069602", "id": "MD_1037923327402686547918394"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1320119119090020770475927
|
13201191190900207704759275708711772603389634875957847669980239539195346171409621214618407899867320939675278514483353140762616936500195863765453816050625956
| 2025-04-16T15:14:08
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -448.864814
|
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data/MD/1351/MD_9525782352626887372171351.json
| null |
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"relaxed_pressure": -0.00265398, "space_group_number": 2, "supercell": "2x4x1", "hash": "952578235262688737217135141739716261498126573490476428411800401443019985052801111412667322649156332780685129784434550647158243112786879903243350089700688", "id": "MD_9525782352626887372171351"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_7744678023552262770598268
|
7744678023552262770598268934396757993242558891089816810519641641810142778484590376972910495240923407288330129087559868311472340236616637040677108247975084
| 2025-04-17T17:45:49
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.589176
|
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data/MD/0301/MD_1025981201708428714730301.json
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_7797840445238581806639311
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779784044523858180663931108419385579850733952274671444941840228753238422223825644213867113265009543880967363871231957021868260096449622087299854761040543
| 2025-04-16T17:13:46
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.69386
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data/MD/3792/MD_5885341113758039007093792.json
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_7846901799717992616664362
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7846901799717992616664362591296627045688033903575578883471916926871739743373209334027599830430841914039680258180754016963038605355970464119545910879903669
| 2025-04-17T18:37:27
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -445.655694
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_1333050231423148572077318
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13330502314231485720773184548687908160490799166715055638253281236139119750117745688270108982390517799562165370929106254052308203053588459904022730875579587
| 2025-04-16T17:50:49
|
DS_doj9b688juif_0
| 1
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VASP
|
DFT-PBE
| -448.748888
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data/MD/3915/MD_5931040847971657755863915.json
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_7902059469034742413622072
|
7902059469034742413622072279439648923021500515687679255361756993197602862922679499658660317550224309126079659984852053459928319621572316000909334383332231
| 2025-04-16T17:07:03
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -449.913817
|
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_7948380935633467587288120
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7948380935633467587288120738382870713453503739681402320553788758889488374259018735132037857906876075523502675303011157638327243106539189182666039327637164
| 2025-04-16T17:24:20
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -445.660669
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_7935055274121286995061763
|
7935055274121286995061763611315925491542924915373272746162051044709394165309131857137589750428707665217204355967928917189843127794702112416437579104446895
| 2025-04-16T21:51:00
|
DS_doj9b688juif_0
| 2
|
VASP
|
DFT-PBE
| -453.141243
|
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data/MD/5993/MD_1237489082083771105585993.json
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_7973990848355396349647729
|
7973990848355396349647729760416084829167640407672386698989431095792726890026025231902538377222780175598316252642011854200538563146830387669052177345570671
| 2025-04-16T20:09:21
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -448.746644
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_7956149942790578734279062
|
7956149942790578734279062499010251516077711907350980892510725735815223378277529369122567026932692096102340580499216328600416628947123419424403989810255543
| 2025-04-16T16:09:45
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.944497
|
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Cs32I96Pb29Zn3
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A96B32C29D3
|
[
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[
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| 4
| 0
|
[
0,
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[
"black3Zn80_80"
] | 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, 9.398954546197091], [8.600739716609292, 0.1862481840576501, 3.08595409426319], [0.5227063901177932, 8.273722653655222, 22.304251577490373], [3.8175121950296695, 3.7546861602937933, 15.897144365580939], [14.066416514172559, 12.909049683182332, 22.22124914211073], [8.288693200872043, 0.33708561836803136, 15.911513001328107], [0.5446061691478165, 8.450927283933831, 9.545014176678457], [3.755741626699651, 12.569354524718415, 3.208903035925868], [14.386285463502837, 4.394510628737158, 9.491227882685665], [8.196849185048885, 8.806437465131244, 3.3546011282196315], [0.5470215369738807, 17.030007530616203, 22.37386528160896], [3.8614078974829265, 12.902548940693372, 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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1393731147680421791869538
|
1393731147680421791869538669453741790911209232211205220042510118938466792817171090847733687622407465352102087990478209244601632307599464506940000869354019
| 2025-04-17T17:56:16
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.989287
|
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Cs32I96Pb30Zn2
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Cs16I48Pb15Zn
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A48B16C15D
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| 4
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/0691/MD_5261857525212485298840691.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_8050661747105342182352410
|
8050661747105342182352410566696429221390344836056783127138048790122820185561344756964939596010748348160730018533523407750751339591503874767474527468544779
| 2025-04-16T19:06:05
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.336886
|
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Cd3Cs32I96Pb29
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Cd3Cs32I96Pb29
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A96B32C29D3
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/7695/MD_4619274448491119547657695.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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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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Cd2Cs32I96Pb30
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CdCs16I48Pb15
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A48B16C15D
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/1676/MD_1022214025662360668871676.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1597549680511667334332027
|
1597549680511667334332027328547519061383823520608306072037134877798236132686785747265664406050982633839333302369776948607344394414995955889960386501105371
| 2025-04-16T21:51:00
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -448.854089
|
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/7197/MD_6755504598337352366167197.json
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_1648033005625633784600711
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164803300562563378460071178272462020599032245400509405757391720160015709089897323471001340606712350924016990545395855181288677895251079742453306546407564
| 2025-04-16T17:17:21
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -445.676109
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Cd3Cs32I96Pb29
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Cd3Cs32I96Pb29
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A96B32C29D3
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| 4
| 0
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/4716/MD_1268447758979142558184716.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_8338556319256518710895673
|
8338556319256518710895673476155035762568047814039279183940071586809894782892167559853053293422076156901188458007082006938879877518629149896915761475093654
| 2025-04-16T20:45:40
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.68322
|
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/9220/MD_2349106633008021753509220.json
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_8429575610123637004617190
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8429575610123637004617190564896829320272195310080960181285215594305202655203924993839803908897955565984376749089802187354283673510628947335459853577759940
| 2025-04-16T20:10:06
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -448.86188
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/4374/MD_3637651135613974636184374.json
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_8430806891914968091710502
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8430806891914968091710502686415838770037505423703958434602779048017069635227407509484780824064509195534253946928394171587730079309022472814078439714883638
| 2025-04-16T21:40:11
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.656893
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Cd3Cs32I96Pb29
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Cd3Cs32I96Pb29
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A96B32C29D3
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/3801/MD_4727850977994697463513801.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_8495534808667540966080380
|
8495534808667540966080380049581382017257171940788151077458191591813351239357484451413132113424042315607512888320368500702615812041997015058024905548292165
| 2025-04-16T20:28:56
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.132088
|
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Cs32I96Pb29Zn3
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Cs32I96Pb29Zn3
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A96B32C29D3
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/6745/MD_9599452703989989171846745.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1979882973418748044720759
|
197988297341874804472075974382263552062025583579933349661544541954735968376204864784921148458027635573924333156763383580797476156568830279588972165575369
| 2025-04-16T21:23:51
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.949441
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Cs32I96Pb30Zn2
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Cs16I48Pb15Zn
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A48B16C15D
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| 4
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/7415/MD_1147394603392939651457415.json
| null |
{"dopant": "Zn", "num_substites": 2, "phase": "black", "relaxed_cell": [[18.29763723, -0.13742385, 1.63e-06], [-0.13295387, 17.32492431, 7e-07], [-1.1e-06, 2.95e-06, 25.43205892]], "relaxed_positions": [[3.8397520922924624, 4.144775527152434, 3.206971444614463], [14.410252119058297, 13.021668483669982, 9.442761517748693], [8.408651880640862, 0.10928339482670033, 3.2228891042512564], [0.6253466738321596, 8.39590689757445, 22.244963035229976], [3.8081291861992006, 3.796544237637892, 15.782628129628625], [14.31649561373373, 13.178724264571855, 22.091596932948605], [8.263141163541901, 0.10208646923022631, 15.770968285687543], [0.6700928898083383, 8.557231384873944, 9.51802068937619], [3.817789894292043, 12.664941223336267, 3.1215142254019423], [14.407121589484667, 4.492474915505353, 9.51400170476973], [8.40479567411592, 8.867168361642467, 3.1936527688355074], [0.6147120641256049, 17.08854526514984, 22.267570457276896], [3.961418693311162, 12.905639298119846, 15.985432402354155], 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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_8583315638396675691651135
|
8583315638396675691651135239950963175507664634732465775621884506098219441364577102200429689892809985566942192795195533082420742367364704246276494491121441
| 2025-04-16T19:57:28
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.210147
|
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Cs32I96Pb29Zn3
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Cs32I96Pb29Zn3
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A96B32C29D3
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/2145/MD_8515516799555448296622145.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_2104126688397719932033872
|
2104126688397719932033872034950618534105851479859552721978902127286519557228648526965904052724720473275054902596340581152836756473989046069603422859544725
| 2025-04-16T16:55:35
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.29686
|
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Cs32I96Pb30Zn2
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Cs16I48Pb15Zn
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A48B16C15D
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/7983/MD_7776941746769175599107983.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_2135045223531745117159107
|
213504522353174511715910783397861588007852025635861252552215663923406063518875837910512784915642512388064892327459350963351400126767746236389261265156365
| 2025-04-16T15:43:19
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -449.177564
|
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Cs32I96Pb30Zn2
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Cs16I48Pb15Zn
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A48B16C15D
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/1917/MD_1036027577920721328961917.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_2172032881123347841414007
|
2172032881123347841414007100540722846981913299027507512973394819902838621288642083499583531467464622699756687722321586024882116476694954266164563797002187
| 2025-04-16T16:49:48
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.483027
|
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Cd3Cs32I96Pb29
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Cd3Cs32I96Pb29
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A96B32C29D3
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/3612/MD_3197557856976701431133612.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_2191406982833528691128311
|
2191406982833528691128311860338623828307178129353030571440771473437632781786083260882243116132608495047392752297282760128514763112594400569993577053872453
| 2025-04-16T18:52:40
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -446.144731
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Cs32I96Pb29Zn3
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Cs32I96Pb29Zn3
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A96B32C29D3
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[
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[
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| 4
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/2427/MD_2222275091888307907172427.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_8816850498538338261403943
|
8816850498538338261403943920595798295756959279523019948613064311836027160581044635290859768345327185144410979613022610062136671900172105521022344228274118
| 2025-04-16T21:51:00
|
DS_doj9b688juif_0
| 1
|
VASP
|
DFT-PBE
| -443.485532
|
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[
true,
true,
true
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Cd3Cs32I96Pb29
|
Cd3Cs32I96Pb29
|
A96B32C29D3
|
[
"Cd",
"Cs",
"I",
"Pb"
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[
0.01875,
0.2,
0.6,
0.18125
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| 4
| 0
|
[
0,
0,
0
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[
"black3Cd20_20"
] | null |
data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/1654/MD_8160814610541192987781654.json
| null |
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
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