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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
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PO_1000086952638837613470160
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DS_70btumen3361_0
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VASP
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DFT-PBE
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CO_1135417207820292158611904
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Al12O16
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Al3O4
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A4B3
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data/MD/5295/MD_6006060475312946846645295.json
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PO_1000006515771953260714686
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| 2025-04-16T18:24:30
|
DS_70btumen3361_0
| 1
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VASP
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DFT-PBE
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CO_5538932056925560379212603
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Al12O12
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AlO
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AB
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[
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data/MD/5295/MD_6006060475312946846645295.json
| null | null | null |
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PO_1000014611527473463030789
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| 2025-04-17T18:48:22
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DS_70btumen3361_0
| 1
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VASP
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DFT-PBE
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true
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Al24O28
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Al6O7
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A7B6
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[
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data/MD/5295/MD_6006060475312946846645295.json
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PO_1000058949269259649956886
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DS_70btumen3361_0
| 1
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VASP
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DFT-PBE
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CO_3080238281893676978517774
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Al12O16
|
Al3O4
|
A4B3
|
[
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[
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[
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PO_1000001473753339939889298
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| 2025-04-16T18:46:47
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DS_70btumen3361_0
| 1
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 3.772268
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CO_5104913229686247015125162
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Al12O18
|
Al2O3
|
A3B2
|
[
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[
0.4,
0.6
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13,
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13,
13,
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13,
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13
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| 2
| 0
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0
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[
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data/MD/5295/MD_6006060475312946846645295.json
| null | null | null |
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PO_1000066132764250763294504
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| 2025-04-16T18:29:58
|
DS_70btumen3361_0
| 1
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VASP
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DFT-PBE
| -158.276248
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[] | null | null | null | null | null | null | 11.842732
| 4.526815
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CO_1192629289325432398544940
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[
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true
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Al12O14
|
Al6O7
|
A7B6
|
[
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[
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| 2
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[
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data/MD/5295/MD_6006060475312946846645295.json
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PO_1000088322590292218327996
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| 2025-04-16T15:40:09
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DS_70btumen3361_0
| 1
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VASP
|
DFT-PBE
| -296.640655
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DS_70btumen3361_0
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Al2O3
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A3B2
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DS_70btumen3361_0
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Al12O12
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AlO
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PO_1000063518560383014449288
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DS_70btumen3361_0
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VASP
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DFT-PBE
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DS_70btumen3361_0
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Al24O24
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AlO
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AB
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DS_70btumen3361_0
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VASP
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DFT-PBE
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Al12O16
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Al3O4
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A4B3
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DS_70btumen3361_0
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VASP
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DFT-PBE
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DS_70btumen3361_0
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Al24O24
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AlO
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AB
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DS_70btumen3361_0
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VASP
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DFT-PBE
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Al12O16
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Al3O4
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A4B3
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PO_1000223279375394089911970
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DS_70btumen3361_0
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VASP
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DFT-PBE
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Al6O7
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DS_70btumen3361_0
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Al12O14
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Al6O7
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A7B6
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DS_70btumen3361_0
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VASP
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Al12O20
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Al3O5
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A5B3
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PO_1000297952519080830270360
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DS_70btumen3361_0
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VASP
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DFT-PBE
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Al12O18
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Al2O3
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A3B2
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[
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PO_1000252095942336946955318
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DS_70btumen3361_0
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VASP
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DFT-PBE
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CO_1231513308699502821242116
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Al12O14
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Al6O7
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A7B6
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PO_1000197517484473071232770
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DS_70btumen3361_0
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 5.850028
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CO_2431148492505770420475115
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Al12O16
|
Al3O4
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A4B3
|
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| 2
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[
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data/MD/5295/MD_6006060475312946846645295.json
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PO_1000118683455626271801863
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| 2025-04-16T17:07:30
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DS_70btumen3361_0
| 1
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 6.576372
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CO_1149085760659548570628842
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true
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Al12O12
|
AlO
|
AB
|
[
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[
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data/MD/5295/MD_6006060475312946846645295.json
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PO_1000189967561916950997153
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| 2025-04-16T16:08:10
|
DS_70btumen3361_0
| 1
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VASP
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DFT-PBE
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Al12O12
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AlO
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DS_70btumen3361_0
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VASP
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Al12O16
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Al3O4
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A4B3
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DS_70btumen3361_0
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VASP
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Al12O14
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Al6O7
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A7B6
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DS_70btumen3361_0
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VASP
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DFT-PBE
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Al12O16
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Al3O4
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A4B3
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DS_70btumen3361_0
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VASP
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DFT-PBE
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Al12O16
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Al3O4
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A4B3
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PO_1000184362605290115597868
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DS_70btumen3361_0
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VASP
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DFT-PBE
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Al12O12
|
AlO
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AB
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data/MD/5295/MD_6006060475312946846645295.json
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PO_1000189814726271761802122
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| 2025-04-16T17:32:32
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DS_70btumen3361_0
| 1
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VASP
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DFT-PBE
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CO_2353302895718697642047828
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Al12O16
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Al3O4
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A4B3
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[
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data/MD/5295/MD_6006060475312946846645295.json
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PO_1000312005835434858243243
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| 2025-04-16T18:32:29
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DS_70btumen3361_0
| 1
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VASP
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DFT-PBE
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DS_70btumen3361_0
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Al48O48
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DS_70btumen3361_0
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Al12O16
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Al3O4
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A4B3
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DS_70btumen3361_0
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Al12
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PO_1000345653200601535415723
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DS_70btumen3361_0
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VASP
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DFT-PBE
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DS_70btumen3361_0
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Al24O28
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Al6O7
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A7B6
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DS_70btumen3361_0
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VASP
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Al12O16
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Al3O4
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A4B3
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DS_70btumen3361_0
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VASP
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DFT-PBE
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CO_1231019391175432252940206
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Al12O16
|
Al3O4
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A4B3
|
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[
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PO_1000385950780563296678562
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DS_70btumen3361_0
| 1
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VASP
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DFT-PBE
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Al12O18
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Al2O3
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A3B2
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data/MD/5295/MD_6006060475312946846645295.json
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PO_1000405781596214029401058
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| 2025-04-16T21:30:02
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DS_70btumen3361_0
| 1
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VASP
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DFT-PBE
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DS_70btumen3361_0
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DS_70btumen3361_0
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DS_70btumen3361_0
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DS_70btumen3361_0
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VASP
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DS_70btumen3361_0
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VASP
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PO_1000437653648174864711865
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10004376536481748647118650272274145531411305890516427530149474396471796242412368118554067089823385789257559992573371195287844438493305880046078792037415832
| 2025-04-16T18:16:02
|
DS_70btumen3361_0
| 1
|
VASP
|
DFT-PBE
| -162.766133
|
[
[
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[
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[
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],
[
5.130754,
2.410317,
-0.143762
]
] |
[] | null | null | null | null | null | null | 8.47901
| 2.833964
| null |
CO_7360032098581283051670642
|
7360032098581283051670642412265952614157736483683966562682521836162814661506360169357498117993836573309718319937832020881381049745964088404152512531558514
|
13173060159625162586402509463732046688774344665507449819626518547566432296722496515830537766952494430412321514027675396178832539080800512375842808262243688
|
[
[
5.100352817,
0,
0
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[
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4.417034633,
0
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[
0,
0,
13.922402088
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[
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[
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[
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[
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],
[
0.65434,
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]
] |
[
true,
true,
true
] |
Al12O14
|
Al6O7
|
A7B6
|
[
"Al",
"O"
] |
[
0.46153846153846156,
0.5384615384615384
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 26
| 2
| 0
|
[
0,
0,
0
] |
[
"additional_89720"
] | null |
data/MD/5295/MD_6006060475312946846645295.json
| null | null | null |
{"input": "input", "hash": "6006060475312946846645295492900854589025598973729991478202361696330384587554859584009223112939818957979556954139864416448780410196089232725414564936408175", "id": "MD_6006060475312946846645295"}
|
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in Data Studio
Cite this dataset
Li, W., Ando, Y., and Watanabe, S. a-AlOx JCP 2020. ColabFit, 2023. https://doi.org/10.60732/96296d27
Cite this dataset
Li, W., Ando, Y., and Watanabe, S. a-AlOx JCP 2020. ColabFit, 2023. https://doi.org/10.60732/96296d27This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_70btumen3361_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
a-AlOx JCP 2020
Description
This dataset was used for the training of an MLIP for amorphous alumina (a-AlOx). Two configurations sets correspond to i) the actual training data and ii) additional reference data. Ab initio calculations were performedwith the Vienna Ab initio Simulation Package. The projector augmented wave method was used to treat the atomic core electrons,and the Perdew-Burke-Ernzerhof functional within the generalized gradient approximation was used to describe the electron-electron interactions. The cutoff energy for the plane-wave basis set was set to 550 eV during the ab initio calculation. The obtained reference database includes the DFT energies of 41,203 structures. The supercell size of the AlOx reference structures varied from 24 to 132 atoms. K-point values are given for structures with: Al0, Al12, Al24, Al48 and Al192.
Dataset authors
Wenwen Li, Yasunobu Ando, Satoshi Watanabe
Publication
https://doi.org/10.1063/5.0026289
Original data link
https://doi.org/10.24435/materialscloud:y1-zd
License
CC-BY-4.0
Number of unique molecular configurations
123560
Number of atoms
4541194
Elements included
Al, O
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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