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string | last_modified
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int32 | software
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string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
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float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
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string | structure_hash
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list | positions
list | pbc
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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_1001287509428830657676566
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| 2025-04-16T15:44:22
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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A
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[
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] | null |
data/MD/9343/MD_8294498544929325868369343.json
|
data/MD/2229/MD_9321007856532242169222229.json
| null |
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
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{"input": {"encut": {"value": 600, "units": "eV"}, "kpoints": [2, 2, 1], "kpoints-density": [7.82201883, 7.82201891, 2.46393605]}, "hash": "8294498544929325868369343071991251968078047161048167835873160772848870174009461003565746465786111399830567138934313807830293299976972181713917017846967670", "id": "MD_8294498544929325868369343"}
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PO_1001301336507154362237161
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| 2025-04-16T21:52:07
|
DS_sz9me9r61581_0
| 1
|
VASP
|
DFT/optB88-vdW
| -400.570815
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DS_sz9me9r61581_0
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| 2025-04-16T21:51:46
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DS_sz9me9r61581_0
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DFT/optB88-vdW
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| 2025-04-16T21:13:01
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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| 2025-04-16T16:50:16
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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data/MD/7003/MD_5480344686708096561537003.json
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PO_1001806885184630766241159
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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PO_1002683250493672640983533
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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| 2025-04-16T16:30:05
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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C
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A
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data/MD/2253/MD_6281748854435351772302253.json
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data/MD/2229/MD_9321007856532242169222229.json
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| 2025-04-16T18:05:53
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DS_sz9me9r61581_0
| 1
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VASP
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
| 1
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VASP
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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data/MD/2253/MD_6281748854435351772302253.json
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data/MD/4481/MD_4322526840788698363334481.json
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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data/MD/2253/MD_6281748854435351772302253.json
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data/MD/2229/MD_9321007856532242169222229.json
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PO_1005345666549753998623085
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| 2025-04-16T18:06:19
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DS_sz9me9r61581_0
| 1
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VASP
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DFT/optB88-vdW
| -663.955665
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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| null | null | null | null | null | 11.951084
| 5.306261
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CO_1019795068650309394829290
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C64
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C
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A
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[
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data/MD/2253/MD_6281748854435351772302253.json
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data/MD/2229/MD_9321007856532242169222229.json
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{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
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PO_4962195488057569751513974
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| 2025-04-16T17:27:48
|
DS_sz9me9r61581_0
| 1
|
VASP
|
DFT/optB88-vdW
| -1,566.729717
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DS_sz9me9r61581_0
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VASP
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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VASP
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DFT/optB88-vdW
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DS_sz9me9r61581_0
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DS_sz9me9r61581_0
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data/MD/0341/MD_6744448422687132249290341.json
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PO_1008485031924092891115253
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DS_sz9me9r61581_0
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VASP
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C64
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data/MD/2253/MD_6281748854435351772302253.json
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data/MD/2229/MD_9321007856532242169222229.json
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{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
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