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_1000016582747372044767080
|
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| 2025-04-16T18:28:20
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -525.049377
|
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data/MD/7461/MD_2560775344979083417957461.json
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DS_yk3t004l8dpd_0
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VASP
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O32Pt16
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O2Pt
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A2B
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1000089631671568565621319
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DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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Mg32O32
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MgO
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AB
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1000256714758116786259234
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| 2025-04-16T21:51:00
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DS_yk3t004l8dpd_0
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VASP
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DFT
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O32Pt16
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O2Pt
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A2B
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1000138436379541427723754
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| 2025-04-16T21:23:51
|
DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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data/MD/7461/MD_2560775344979083417957461.json
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DS_yk3t004l8dpd_0
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VASP
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Mg16O16
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MgO
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AB
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data/MD/7461/MD_2560775344979083417957461.json
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| 2025-04-16T19:57:30
|
DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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Cu32O16
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Cu2O
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A2B
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1000336147917076241154247
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DS_yk3t004l8dpd_0
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VASP
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DFT
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O4Pt2
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O2Pt
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A2B
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1000347709298885238654827
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| 2025-04-17T17:45:49
|
DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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O16Zn16
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OZn
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AB
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data/MD/7461/MD_2560775344979083417957461.json
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| 2025-04-16T16:51:35
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DS_yk3t004l8dpd_0
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VASP
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DFT
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true
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Mg24O24
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MgO
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AB
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[
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data/MD/7461/MD_2560775344979083417957461.json
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| 2025-04-16T15:43:39
|
DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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Mg4O8
|
MgO2
|
A2B
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[
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| 2
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
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PO_1000435961007414797818228
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| 2025-04-16T21:22:40
|
DS_yk3t004l8dpd_0
| 1
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VASP
|
DFT
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DS_yk3t004l8dpd_0
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true,
true
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Cu32O32
|
CuO
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AB
|
[
"Cu",
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[
0.5,
0.5
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| 2
| 0
|
[
0,
0,
0
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
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PO_1000441894843888789724211
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| 2025-04-16T17:45:47
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -210.833298
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| null | null | null | null | null | 1.579177
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CO_1246338404655381147160880
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[
true,
true,
true
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Cu32O16
|
Cu2O
|
A2B
|
[
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[
0.6666666666666666,
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] | 48
| 2
| 0
|
[
0,
0,
0
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
|
PO_1000416407321952456246161
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| 2025-04-16T15:45:17
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -48.520306
|
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CO_1269781714581171413651270
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[
true,
true,
true
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O8Zn4
|
O2Zn
|
A2B
|
[
"O",
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[
0.6666666666666666,
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[
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8
] | 12
| 2
| 0
|
[
0,
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0
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
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DS_yk3t004l8dpd_0
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data/MD/7461/MD_2560775344979083417957461.json
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DS_yk3t004l8dpd_0
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VASP
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true
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Mg32O64
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MgO2
|
A2B
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| 2
| 0
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[
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
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PO_1000558438080011574865108
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| 2025-04-16T17:48:31
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -39.163929
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| null | null | null | null | null | 0.638272
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CO_8357599015534889644379769
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true
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Cu4O4
|
CuO
|
AB
|
[
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[
0.5,
0.5
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[
29,
29,
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29,
8,
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8
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| 2
| 0
|
[
0,
0,
0
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
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PO_1000525860844637347849168
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| 2025-04-16T18:14:52
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -33.910034
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| null | null | null | null | null | 2.024603
| 1.239437
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CO_9001116071728094666559845
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true,
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true
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O4Pt2
|
O2Pt
|
A2B
|
[
"O",
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[
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[
78,
78,
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8,
8
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| 2
| 0
|
[
0,
0,
0
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
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PO_1000508826285441295775542
|
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| 2025-04-16T16:55:35
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -19.275496
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[
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| null | null | null | null | null | 1.770351
| 1.291923
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CO_7693485552914810073631200
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[
true,
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true
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Cu2O2
|
CuO
|
AB
|
[
"Cu",
"O"
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[
0.5,
0.5
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[
29,
29,
8,
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| 2
| 0
|
[
0,
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0
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[
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] | null |
data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
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DS_yk3t004l8dpd_0
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DS_yk3t004l8dpd_0
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| 2025-04-16T20:19:02
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DS_yk3t004l8dpd_0
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O32Pt16
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O2Pt
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A2B
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[
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1000721678725588701239727
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DS_yk3t004l8dpd_0
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VASP
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DFT
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Mg8O8
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MgO
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AB
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1000878845584415636328137
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| 2025-04-17T17:45:49
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DS_yk3t004l8dpd_0
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VASP
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DFT
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O32Pt16
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O2Pt
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A2B
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[
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data/MD/7461/MD_2560775344979083417957461.json
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DS_yk3t004l8dpd_0
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Mg32O32
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MgO
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AB
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1000984004168207479377687
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DS_yk3t004l8dpd_0
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O16Pt8
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O2Pt
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A2B
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1000989154772703333669471
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| 2025-04-16T16:07:34
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DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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DS_yk3t004l8dpd_0
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DS_yk3t004l8dpd_0
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true,
true
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Mg32O32
|
MgO
|
AB
|
[
"Mg",
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[
0.5,
0.5
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8,
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8,
8,
8
] | 64
| 2
| 0
|
[
0,
0,
0
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[
"thermal_expansion"
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
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PO_1001161877368269806309907
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| 2025-04-16T16:50:24
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -31.109842
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CO_5911094909986333590044705
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[
true,
true,
true
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Ag4O4
|
AgO
|
AB
|
[
"Ag",
"O"
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[
0.5,
0.5
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[
47,
47,
47,
47,
8,
8,
8,
8
] | 8
| 2
| 0
|
[
0,
0,
0
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[
"mp-1079720_AgO"
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
|
PO_1001179585864685620623071
|
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| 2025-04-16T21:37:22
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -154.921783
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| null | null | null | null | null | 2.125827
| 1.080028
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CO_6718569098325648442085338
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[
true,
true,
true
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Cu16O16
|
CuO
|
AB
|
[
"Cu",
"O"
] |
[
0.5,
0.5
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 2
| 0
|
[
0,
0,
0
] |
[
"mp-1692_CuO"
] | null |
data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
|
PO_1001146586055842527730417
|
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| 2025-04-16T21:27:46
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -63.863232
|
[
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0.5021359920501709,
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| null | null | null | null | null | 1.937011
| 0.751705
| null |
CO_5279485764084644331281557
|
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[
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[
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] |
[
true,
true,
true
] |
Mg4O8
|
MgO2
|
A2B
|
[
"Mg",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
12,
12,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
| 0
|
[
0,
0,
0
] |
[
"additional_structure"
] | null |
data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
|
PO_1001263864559119305613399
|
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| 2025-04-16T22:04:30
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -244.523041
|
[
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data/MD/7461/MD_2560775344979083417957461.json
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| 2025-04-16T17:56:02
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DS_yk3t004l8dpd_0
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data/MD/7461/MD_2560775344979083417957461.json
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| 2025-04-16T16:29:45
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DS_yk3t004l8dpd_0
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VASP
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O32Pt16
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O2Pt
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A2B
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data/MD/7461/MD_2560775344979083417957461.json
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| 2025-04-16T21:37:17
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DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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Mg4O8
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MgO2
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A2B
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[
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1001303395900708823947252
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| 2025-04-16T18:30:57
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DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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Ag6O8
|
Ag3O4
|
A4B3
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
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PO_1001321989486582159803012
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| 2025-04-16T21:38:17
|
DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1001494601114820167522349
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| 2025-04-16T17:19:33
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DS_yk3t004l8dpd_0
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VASP
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DFT
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CO_2332581918883788529023887
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A2B
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1001407583724051193954424
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| 2025-04-16T20:04:53
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DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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AB
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data/MD/7461/MD_2560775344979083417957461.json
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DS_yk3t004l8dpd_0
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VASP
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Ag32O16
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Ag2O
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A2B
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data/MD/7461/MD_2560775344979083417957461.json
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| 2025-04-16T16:31:02
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DS_yk3t004l8dpd_0
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VASP
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DFT
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DS_yk3t004l8dpd_0
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data/MD/7461/MD_2560775344979083417957461.json
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| 2025-04-16T15:14:06
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DS_yk3t004l8dpd_0
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data/MD/7461/MD_2560775344979083417957461.json
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| 2025-04-16T21:52:07
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DS_yk3t004l8dpd_0
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| 2025-04-16T18:22:24
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DS_yk3t004l8dpd_0
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VASP
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DFT
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Cu4O2
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Cu2O
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A2B
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| 2
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
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PO_1001748904712321316755946
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| 2025-04-16T16:29:31
|
DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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data/MD/7461/MD_2560775344979083417957461.json
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DS_yk3t004l8dpd_0
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VASP
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DS_yk3t004l8dpd_0
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O32Zn32
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OZn
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AB
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1001948935938463171365219
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| 2025-04-16T15:14:02
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DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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MgO
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AB
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data/MD/7461/MD_2560775344979083417957461.json
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| 2025-04-16T16:32:15
|
DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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Mg16O16
|
MgO
|
AB
|
[
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
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PO_1001938953919580817580821
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| 2025-04-16T16:08:40
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1002045059283896673883952
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| 2025-04-16T16:04:40
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DS_yk3t004l8dpd_0
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VASP
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DFT
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true,
true
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Mg32O32
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MgO
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AB
|
[
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
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PO_1002203390196053447534571
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| 2025-04-17T17:35:57
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -150.998474
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| null | null | null | null | null | 2.550198
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CO_7694383352849265088625131
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Cu16O16
|
CuO
|
AB
|
[
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0
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
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PO_1002219703639891404003027
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| 2025-04-16T18:33:43
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -139.6064
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| null | null | null | null | null | 2.104839
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CO_3959118824386935947549589
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true
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Mg12O12
|
MgO
|
AB
|
[
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[
0.5,
0.5
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] | 24
| 2
| 0
|
[
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0
] |
[
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] | null |
data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
|
PO_1002225595421522430656413
|
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| 2025-04-16T21:37:17
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -354.253845
|
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data/MD/7461/MD_2560775344979083417957461.json
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| 2025-04-16T20:07:31
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DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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OZn
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AB
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
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PO_1002111917962481677563145
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| 2025-04-16T20:32:44
|
DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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Mg32O32
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MgO
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AB
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data/MD/7461/MD_2560775344979083417957461.json
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DS_yk3t004l8dpd_0
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VASP
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DFT
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O16Pt8
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O2Pt
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A2B
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1002328163104642242379142
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| 2025-04-16T16:46:17
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DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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data/MD/7461/MD_2560775344979083417957461.json
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DS_yk3t004l8dpd_0
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VASP
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DFT
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1002488554698727722833304
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| 2025-04-16T18:33:20
|
DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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Cu2O2
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CuO
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AB
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| 2
| 0
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[
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1002417757430706450025179
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| 2025-04-16T21:13:01
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DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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O4Pt2
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O2Pt
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A2B
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[
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| 2
| 0
|
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[
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data/MD/7461/MD_2560775344979083417957461.json
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PO_1002420895872164770803992
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| 2025-04-16T16:56:48
|
DS_yk3t004l8dpd_0
| 1
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VASP
|
DFT
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true
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O32Pt16
|
O2Pt
|
A2B
|
[
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[
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| 2
| 0
|
[
0,
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0
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[
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data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
|
PO_4915631951938900247239389
|
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| 2025-04-16T20:09:21
|
DS_yk3t004l8dpd_0
| 1
|
VASP
|
DFT
| -43.644886
|
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CO_5143481945081471588513058
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Mg4O4
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MgO
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AB
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data/MD/7461/MD_2560775344979083417957461.json
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DS_yk3t004l8dpd_0
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VASP
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DFT
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Cu32O16
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Cu2O
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A2B
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[
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[
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[
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data/MD/7461/MD_2560775344979083417957461.json
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PO_4915969995241048696543946
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| 2025-04-16T17:45:47
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DS_yk3t004l8dpd_0
| 1
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VASP
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DFT
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data/MD/7461/MD_2560775344979083417957461.json
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DS_yk3t004l8dpd_0
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VASP
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DS_yk3t004l8dpd_0
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DS_yk3t004l8dpd_0
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| null | null | null | null | null | 1.774054
| 0.845709
| null |
CO_5617353717731687021524782
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[
true,
true,
true
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Ag6O8
|
Ag3O4
|
A4B3
|
[
"Ag",
"O"
] |
[
0.42857142857142855,
0.5714285714285714
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[
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47,
47,
47,
47,
47,
8,
8,
8,
8,
8,
8,
8,
8
] | 14
| 2
| 0
|
[
0,
0,
0
] |
[
"mp-1605_Ag3O4"
] | null |
data/MD/7461/MD_2560775344979083417957461.json
| null | null | null |
{"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"}
|
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