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_4923273845879240468636296
|
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| 2025-04-16T16:22:12
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -440.875993
|
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/9363/MD_6453565241687628291219363.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_1006584724486107545311335
|
10065847244861075453113357231491950010584941304153518169219686126479696747688475678356678743387332003862851606964987436553439256906474522205130244616693551
| 2025-04-17T17:56:16
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -440.908586
|
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/8320/MD_2828757648987757618848320.json
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0.025337886666666667, "space_group_number": 1, "supercell": "2x2x2", "hash": "2828757648987757618848320416531632798192897216341545861974290102266667832049842003030547705915549418885188091269934371033432179116418373776112640564676343", "id": "MD_2828757648987757618848320"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_4973841666766480380377762
|
4973841666766480380377762771543708573180702813427526569925315212717156019837634853049754592758101541841919757729159657064751221748649348255976445384220679
| 2025-04-16T21:30:02
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -443.089152
|
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[] | null | null | null | -164.809843
| null | null | 0.007758
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/2309/MD_1152776528475910971612309.json
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0.047495246666666664, "space_group_number": 1, "supercell": "2x4x1", "hash": "11527765284759109716123092001862933496680453265023820082575327323153895955860717125807757014497725959513920449078392417975189908076929453363704097328509728", "id": "MD_1152776528475910971612309"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_4626038108426478216619665
|
4626038108426478216619665521874750227777060216999825198409598354149775473215129058700611772746770352002683846453677256417194224506510382958277140142776017
| 2025-04-16T21:22:40
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -442.471754
|
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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_5089186237329551747263488
|
5089186237329551747263488236897678530269720278972460474579009144697913853199974832962532142907325551000634011698816022551533822693201046828570579163776788
| 2025-04-16T15:44:43
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -442.446651
|
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data/MD/9099/MD_1763185207587238204949099.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_5091392677787800822086233
|
5091392677787800822086233791842905700796375874579562060398489537559490831944831644159263105629775439952799428177496865531347504834667077158282203851787507
| 2025-04-16T17:59:53
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -439.251533
|
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data/MD/7683/MD_8222599751621392942947683.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_1036399413171564424734739
|
10363994131715644247347391936424218497750223967470828568870785434756738982037075369330220539930062227657630273472605108068671987104876988309714551744149012
| 2025-04-16T21:56:50
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -441.00408
|
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data/MD/4835/MD_9884849593209030268414835.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_1099917370061114091777889
|
10999173700611140917778890604678303484002825579433581296749039153324337799533629878339067303403877116575644523634318615856756219097435051807292791033026203
| 2025-04-16T18:13:42
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -437.846421
|
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data/MD/8895/MD_3915318801152541226298895.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_5467539550027111006868740
|
5467539550027111006868740598087555218658806031316002633684891618975900759648019994227112354343039168947092805721420224998841972050158251597486795494860398
| 2025-04-16T21:37:22
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -443.148542
|
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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_5521446696000258289819273
|
5521446696000258289819273314692417504497140660575693686578044127660741395438011569789789426741694796986544490953082574639915206974310876374811254765792612
| 2025-04-16T17:03:28
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -440.264048
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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_5587491135107341914187734
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5587491135107341914187734803652147700004173760573875182225194099678307663003237780810014359724982743137535340160081854168803969715451398044972246440928236
| 2025-04-16T21:30:02
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -437.376926
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| 4
| 0
|
[
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[
"black5Cd55_55"
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/5377/MD_5813570829242247092405377.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_1109291152083318623513478
|
11092911520833186235134783100219833870489677309857350363124796077623674391127085083257476364900229899463213880483963011316752959348455362598978259281283505
| 2025-04-16T17:36:02
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -440.785066
|
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/7328/MD_5460627116431869325157328.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_5862655655257819790303564
|
5862655655257819790303564130887419918747231118549463120475814508368048667912327071809139400943241246146131627233273236958556280382183955272065365215657637
| 2025-04-16T22:03:29
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -440.288111
|
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CdCs8I24Pb7
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A24B8C7D
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/7029/MD_3680947917376442314347029.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_1134265277424899238751376
|
11342652774248992387513764747416148553330060249110182338563680255932004519392960130843809609432525895861692868577457595446148421544635727155438018767508881
| 2025-04-16T21:44:51
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -446.127203
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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/4283/MD_6529262224187657908944283.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_1136633986270910901486256
|
11366339862709109014862561234692973365106893118440409887256165994291798111716305402091440512644121569412621269056749404645573882427225666173679322844311709
| 2025-04-16T21:57:13
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -440.225525
|
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Cs32I96Pb27Zn5
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Cs32I96Pb27Zn5
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A96B32C27D5
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| 4
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/2863/MD_2725993512627915996432863.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_1138396014664512964103607
|
11383960146645129641036077029402971107174397808521300655630306665551112902998201279749071985927987771469374706711272380541837420207981464814752412686934719
| 2025-04-16T18:09:08
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -437.166586
|
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Cd5Cs32I96Pb27
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Cd5Cs32I96Pb27
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A96B32C27D5
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/1452/MD_4595930305751915200321452.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_5978627624355499002626871
|
5978627624355499002626871057469687410743638062596533048776050846699074651376308941747990689645099311872754786190056970360662705082775014769548195853385876
| 2025-04-16T18:14:48
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -444.036906
|
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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/1091/MD_1284803595305011016601091.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_6071197063604283388793433
|
6071197063604283388793433131598229155057979581273746160638399861920352023165266787141325998980992684224933547544996380716550604760661715288764877019973823
| 2025-04-16T17:55:53
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -446.21235
|
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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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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/9220/MD_2235535929168410527229220.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_6123556368008788710046689
|
6123556368008788710046689171950849834756194308681291149820609586343527033508432112844615043346991917043837965904572821043341810350013491048923331061287645
| 2025-04-16T15:44:08
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -446.108433
|
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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/9277/MD_1255647578846346362389277.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_6341299558696510361912870
|
6341299558696510361912870509763182614034126534497591605911627190890907940101701056756642914577776032666907914552744816999654549976193419707351005344915374
| 2025-04-16T17:19:33
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -442.459087
|
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Cd4Cs32I96Pb28
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CdCs8I24Pb7
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A24B8C7D
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/5466/MD_5430710246538137911975466.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_6501570199888072835322626
|
6501570199888072835322626121041299149959618406281655305560206810758991458804186136287812078768318190857391251612697927710124871954166024831306454693915644
| 2025-04-16T15:14:02
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -436.94301
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Cd5Cs32I96Pb27
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Cd5Cs32I96Pb27
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A96B32C27D5
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/3474/MD_1521996234602616586613474.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_6807744144685793140122974
|
6807744144685793140122974037604230691767936997593516783134682452275600404092642974777411371408037543282358274412622232664102938126379311322040951034692729
| 2025-04-16T21:51:46
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -439.252741
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Cd5Cs32I96Pb27
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Cd5Cs32I96Pb27
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A96B32C27D5
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[
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/7056/MD_1223592364344082257807056.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_1210444458711472512914725
|
12104444587114725129147252933312647674797995239700773985518717627514876144806543147062410318798627781241655129131232706514249618647554641917453291637041423
| 2025-04-16T22:04:30
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -437.865583
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Cs32I96Pb27Zn5
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Cs32I96Pb27Zn5
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A96B32C27D5
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/8947/MD_3992427743786249959078947.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_1219835288195296711720305
|
12198352881952967117203058036939908564904733674196567127985322363543142008172477674270291496035241224932072579374564806138723105874184224468640981212794202
| 2025-04-16T21:43:25
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -443.967103
|
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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/5174/MD_7506276324404327495275174.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_1232476880491350073036864
|
12324768804913500730368640951791970872828764672030818706180882765531121870671475288153485364755149809698495807524175341833848219472104991300294643248172811
| 2025-04-16T22:03:29
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -438.023502
|
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Cs32I96Pb27Zn5
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Cs32I96Pb27Zn5
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A96B32C27D5
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/5909/MD_4267373987944622591865909.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_1238374997588138353355893
|
12383749975881383533558930755333249179050757641026267665277126147457325393514295164641802868397099079854853692859863480286862127574548737660437853385374890
| 2025-04-16T16:50:24
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -440.12161
|
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Cs32I96Pb27Zn5
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Cs32I96Pb27Zn5
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A96B32C27D5
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[
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/9687/MD_7861714497892105021429687.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_7023812265303631152715621
|
7023812265303631152715621444195811828848411935773153790513488994239108050055713944001872102115920183891682189601449558428462370852091765745768136695206448
| 2025-04-16T16:47:26
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -442.452154
|
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Cd4Cs32I96Pb28
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CdCs8I24Pb7
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A24B8C7D
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/5814/MD_4821548830427894012975814.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_7301030977708445869136653
|
7301030977708445869136653897043668317312907745040830943498254606490338535842289612107853586807371660826971928577582021994369779980858305888007986600646540
| 2025-04-16T17:44:41
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -438.195908
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Cs32I96Pb27Zn5
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Cs32I96Pb27Zn5
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A96B32C27D5
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[
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/6346/MD_1239123302025081094706346.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_1286746236333240000673718
|
12867462363332400006737180968893536544223192461174622103492541160213144294639778667484555480657442966367554121319047021421387527634837298867806019247518191
| 2025-04-16T15:40:19
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -440.172284
|
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Cs32I96Pb27Zn5
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Cs32I96Pb27Zn5
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A96B32C27D5
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/2029/MD_4099258742130513448282029.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_7576793205006367964983225
|
7576793205006367964983225010831481107662283893293750028911854151810746958550076411669109538233398785373313057008407259837646637451832095689638078758845995
| 2025-04-16T17:55:48
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -437.986019
|
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Cs32I96Pb27Zn5
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Cs32I96Pb27Zn5
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A96B32C27D5
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/3166/MD_7731460728029075886343166.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_7642318186923024697240162
|
7642318186923024697240162040123605170586201684589749488748361647845729545400197127946722833354971460456473087254610171729093725287086868312798332828069106
| 2025-04-16T16:06:55
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -439.994295
|
[
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Cs32I96Pb27Zn5
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Cs32I96Pb27Zn5
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A96B32C27D5
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[
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/5770/MD_1325692113403573765675770.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_7771233648336517349812955
|
7771233648336517349812955574816302955340915197223455892503967241978699731361252859978694012012601658844965049874633044010732388829450547054791744204613181
| 2025-04-16T20:50:01
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -445.680514
|
[
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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/8001/MD_9993093422708878949898001.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_7852130001635617317010548
|
7852130001635617317010548063546416763311390354847713661181368631884089077518665496775891888633379230062418881830772964037160846019974595927735783084077492
| 2025-04-16T17:52:40
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -440.99484
|
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/9020/MD_7712067932004562658129020.json
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| 2025-04-16T21:28:46
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -437.029643
|
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[] | null | null | null | -163.020012
| null | null | 0.009282
| 0.002436
| null |
CO_5376800491428439193087127
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A96B32C27D5
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/3485/MD_1668675752606902808463485.json
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PO_1349778823895919378349404
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| 2025-04-16T21:44:51
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -443.16694
|
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/8170/MD_6596831840705978581378170.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_8063356006950316098849409
|
8063356006950316098849409584374405246551525481690143039588640927826482582708381743109274220263825574270719981596142115175261324340778720879094392279439122
| 2025-04-16T18:16:41
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -443.772622
|
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[] | null | null | null | -163.009732
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CO_2652929747891424629472159
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/1900/MD_3898700998561229015111900.json
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"relaxed_pressure": 0.05108128666666667, "space_group_number": 1, "supercell": "2x2x2", "hash": "3898700998561229015111900426838281602559880442855141980411257216906619331279094913820631861865458870198276868264582410508952836849865957315838636036288651", "id": "MD_3898700998561229015111900"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1590767650378136804631258
|
1590767650378136804631258966905239725761326194622082535064184181936764165554059494770426537238107576043478190940963770594739016952335762586888233881052495
| 2025-04-16T20:28:37
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -440.193182
|
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"relaxed_pressure": 0.08351268, "space_group_number": 1, "supercell": "2x2x2", "hash": "1549478542184659436574293013367014125707405132740292614059825009586977884133580849753199457400305229806353632129899232781056497758292504925260044143825522", "id": "MD_1549478542184659436574293"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1733614147910891550872725
|
1733614147910891550872725476860743131661693992398530459036207506486437020293910088257227873492243736750567641365850146063807038581904606409051214655389030
| 2025-04-16T16:31:33
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -440.369935
|
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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_8397828905118689937507031
|
8397828905118689937507031400902622229123862505674387828005414077346615514036106391818162150522025569668637912417192187455067553576823242750329224741919370
| 2025-04-16T16:48:30
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -440.19981
|
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/6105/MD_1252573606108700869406105.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_8557356829415854254025982
|
8557356829415854254025982203230831692932762375467277138217041480939904309622092979069063561326830113687295894664351276091840353240592589134469164827098584
| 2025-04-16T15:44:14
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -445.656081
|
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[
0,
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[
"yellow3Cd43_43"
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/1874/MD_1129204174339386094031874.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_8664075224165946672622047
|
8664075224165946672622047334275674553549432985377380953859624012612395175348282295588654717471121169458309101973245121293143647924035634521066579699841126
| 2025-04-16T20:15:15
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -443.46237
|
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data/MD/0047/MD_1252809020749045985890047.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_2101508329523411497325744
|
2101508329523411497325744330353179850207780668663723283412164160577809063664893813554864772960704989859817237710358926222673532910544358802446045805169931
| 2025-04-16T16:04:42
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -446.126034
|
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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_8946989112472094867581843
|
8946989112472094867581843687474929135650525865021993463632244853432441093701024758197956689476025173336123014352847847274210433352165564679415543816771329
| 2025-04-16T19:57:22
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -445.655051
|
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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_8999341150910945988482901
|
8999341150910945988482901296216618615048300614646045753425279661085497104840186435242359568357935425110835522699095791460453944101523385730692189236350662
| 2025-04-16T17:49:49
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -443.823242
|
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data/MD/3195/MD_1243821779479911874613195.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_2398208387554338581616176
|
2398208387554338581616176779649616808855695491605466829550065665785743960694808490781487979067608797434591843472060795739339409026598696907521985825235229
| 2025-04-16T19:03:57
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -443.462183
|
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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_9284915529093187700333709
|
928491552909318770033370967561634403670995604386082910161726457877058983244131837063462103124275004377735832606178141418811139432444428906048430573358606
| 2025-04-17T17:35:57
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -443.157066
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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_2796139798366159718038173
|
2796139798366159718038173364046030768431156435751530424652241538152863651777692745603828813801954888623450549038198815165794968115721082765786835793818320
| 2025-04-16T17:17:21
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -439.241672
|
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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_2851961118781561386715491
|
2851961118781561386715491731954463877406886656636034823592538619484581667837101379947798037030495669794685221750264057007634416583808947051265357804909107
| 2025-04-16T17:32:22
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -443.484572
|
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Cd3Cs32I96Pb29
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Cd3Cs32I96Pb29
|
A96B32C29D3
|
[
"Cd",
"Cs",
"I",
"Pb"
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[
0.01875,
0.2,
0.6,
0.18125
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53,
53,
53,
53,
53,
53,
53,
53
] | 160
| 4
| 0
|
[
0,
0,
0
] |
[
"black3Cd83_83"
] | null |
data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/6776/MD_1281144691979575054936776.json
| null |
{"dopant": "Cd", "num_substites": 3, "phase": "black", "relaxed_cell": [[18.14430659, -0.00586463, -0.01070638], [-0.00537054, 17.36773694, -0.00241612], [-0.01577113, -0.00353051, 25.20066348]], "relaxed_positions": [[3.8464385644119736, 4.125720956891977, 3.1619987062137236], [14.230892805721007, 13.321701726670758, 9.402668934053018], [8.473986719586096, 0.1968064095391119, 3.212268614551515], [0.638988466163414, 8.477086876553978, 22.00798285498553], [3.915611155147763, 4.072634870614524, 15.689049446207061], [14.189479743231708, 13.297824792907571, 21.97466196751337], [8.38676473897094, 0.1185783057327152, 15.711988519873001], [0.6272071777191596, 8.52956888760263, 9.485030986964112], [3.9014944257661064, 12.835114216824488, 3.171678760257265], [14.206270211863687, 4.424129135933592, 9.475814798131038], [8.404592832550389, 8.870409115850098, 3.1509312614380325], [0.6779597309695081, 17.127842482113124, 22.054822552294016], [3.9560426101787014, 12.911432612459693, 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"relaxed_pressure": 0.13696337333333333, "space_group_number": 1, "supercell": "2x2x2", "hash": "12811446919795750549367769589956941496518296947521322579609679842300541305701756077370907246270534532857765501538271713117016974042236479627612606974294669", "id": "MD_1281144691979575054936776"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_9370818338780814858749835
|
9370818338780814858749835544085120204551570901047923279377390026228513507638811696322968746046199551841134381244091373597946562298192709548731562208729269
| 2025-04-16T18:25:21
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -443.49516
|
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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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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/8069/MD_1240173453239228791458069.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_2865983673699864686774860
|
2865983673699864686774860537581183626133324468921826624200080465384670066860169655489655234947455738011398967980536930004618818269964724399591847080978615
| 2025-04-16T21:44:51
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -446.252749
|
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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/4460/MD_9188810267813092017394460.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_9453036714005578275148431
|
9453036714005578275148431342307159057440773711249677984378829688197769704977765182298450873467303846421624656177458979927568033799028881152315035447062819
| 2025-04-16T18:01:36
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -442.446518
|
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/3657/MD_3800092988659064987783657.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_2915996713101662370952809
|
2915996713101662370952809416392899658110801322991502258694189010248610451810411642028292265127097782085742704782894031456989052447702425808811425363282513
| 2025-04-16T18:54:02
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -440.271328
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Cd4Cs32I96Pb28
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CdCs8I24Pb7
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A24B8C7D
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/0063/MD_3127161216087217568150063.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_3004329303709573419090548
|
3004329303709573419090548959405314679791814590473894731100368861866129016386287760335442478072862294710817929886343453356299863201403408205198096419589731
| 2025-04-16T15:09:29
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -445.649089
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A96B32C29D3
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/1521/MD_1217930436444223710581521.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_9781820468310422598533949
|
9781820468310422598533949599879962663274799273770727821817914670670011550256534089446102864085047692518256882282619562265437146142979940813539759989776563
| 2025-04-16T18:58:19
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -439.304369
|
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/1083/MD_8405695270330842664101083.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_9831434559724948085465994
|
9831434559724948085465994886537963070516879931026402545977424437377420645010130853106572962333972940361331636626571427292888494298435087497221413233906929
| 2025-04-16T15:42:59
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -437.062032
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A96B32C27D5
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/5907/MD_5889920373331594491705907.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_3185115605056886794738382
|
3185115605056886794738382712427516420218103433276667660427984261572080981656025677716390973577773446699247636229277137111586699558945377278489842436049449
| 2025-04-16T21:30:02
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -443.206917
|
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Cs32I96Pb28Zn4
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A24B8C7D
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/1330/MD_1217031022137939656531330.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_3578700119943377327741610
|
3578700119943377327741610727547645907483348842322659660046707919126252111947333851950749241135603949842833126890170104668962068649173956284149095079938303
| 2025-04-16T17:31:19
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -439.269437
|
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A96B32C27D5
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/8565/MD_1679239739454534645558565.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_3545324336377460794338357
|
3545324336377460794338357660411127313317650652947795172773568719190346769545170171233510647341550240120010442612339980328093769254128838545197229391612734
| 2025-04-16T20:58:52
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -443.932532
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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/9830/MD_7952076168194674240819830.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_4007438858598061136010612
|
4007438858598061136010612033848309184719087520069256381010801238548021348612707364317412235900106701580235605092609257082981184199936856226458617405510379
| 2025-04-16T21:09:01
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -443.449773
|
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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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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/9470/MD_8523138526653826296509470.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_4215222679871466306296920
|
4215222679871466306296920420684966169692205208749476541449347561907938813282867739957659265781586984147867176749086088258215214223145342489288740913821186
| 2025-04-16T17:42:29
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -445.65713
|
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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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[
"yellow3Cd23_23"
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/5229/MD_9161679817221492972795229.json
| null |
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"relaxed_pressure": 0.12100496333333333, "space_group_number": 1, "supercell": "2x4x1", "hash": "9161679817221492972795229198901316726124811239057543110942218184126392281538273091993856699406240106837282578016606631847717291789152725889322430608356121", "id": "MD_9161679817221492972795229"}
|
{"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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