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_1005245778112375213264764
|
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| 2025-04-17T18:06:06
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -6,954.238472
|
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data/MD/3457/MD_3592753035649081965693457.json
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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| 2025-04-16T21:17:22
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/0362/MD_8937272361181032212000362.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/6317/MD_1306906697678031906646317.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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| 2025-04-16T16:26:23
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DS_a3v4bu6mts6b_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -22,974.728734
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[
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/1190/MD_1220136247512216172751190.json
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_1024092712577443955831442
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| 2025-04-16T19:56:50
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DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,337.478159
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| 2025-04-16T16:29:31
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -6,948.361235
|
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| null | null | null | null | null | 4.184727
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H8Si64
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HSi8
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A8B
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/3199/MD_1115984626538964102483199.json
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PO_5017335679583727092085589
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| 2025-04-16T16:56:51
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -22,971.483342
|
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/5744/MD_9246176873874224837235744.json
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PO_5058233335754914970673790
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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A214B5
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[
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data/MD/3457/MD_3592753035649081965693457.json
|
data/MD/1468/MD_7257005427451721996151468.json
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{"energy-sigma": 0.219, "virial-sigma": 0.8749050084624348, "hash": "7257005427451721996151468450382770043320739842947602104953258190661366473146650059990697882981484091216999565809382506778232538419116610834634421017725980", "id": "MD_7257005427451721996151468"}
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_1075532183862881824532519
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| 2025-04-16T20:04:47
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -6,955.406304
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H3Si215
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H3Si215
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A215B3
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[
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[
1,
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[
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data/MD/3457/MD_3592753035649081965693457.json
|
data/MD/2962/MD_1033411929736656088682962.json
| null |
{"energy-sigma": 0.218, "virial-sigma": 1.8072677901601626, "hash": "10334119297366560886829623508562861809594146667542575615384112076757666321749454565262127463875417870855443339475809950834189703163628116004327472503193297", "id": "MD_1033411929736656088682962"}
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
|
PO_5188246996343678635466811
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| 2025-04-16T18:06:57
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,057.783417
|
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/5805/MD_1548903061986960805885805.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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[
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/6353/MD_9632973611264605866506353.json
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_5268552494559624954344368
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| 2025-04-16T16:07:25
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -46,667.141688
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DS_a3v4bu6mts6b_0
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/7022/MD_3183966960951905700697022.json
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PO_5461993291099553826984676
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| 2025-04-16T18:02:06
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DS_a3v4bu6mts6b_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/5094/MD_9638040628160340909785094.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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DS_a3v4bu6mts6b_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/9454/MD_1150327451226258832649454.json
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{"energy-sigma": 0.217, "virial-sigma": 5.271030920594338, "hash": "11503274512262588326494542003494637792146843136544258587196171479994395089366604319481417603573330825153748532917397514799483239585986971303221449209287258", "id": "MD_1150327451226258832649454"}
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_5812480384970135022449046
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| 2025-04-16T20:39:54
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DS_a3v4bu6mts6b_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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[
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/6968/MD_1163121665407648838456968.json
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{"energy-sigma": 0.225, "virial-sigma": 2.951577310833969, "hash": "11631216654076488384569681651440552315612252645175612849015479485886718270560077930379352004663136702383137609536281665887021847503000915457447245036935778", "id": "MD_1163121665407648838456968"}
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_1138923339881469151306035
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| 2025-04-16T20:44:11
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,428.807813
|
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/6259/MD_4842603224761881998006259.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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DS_a3v4bu6mts6b_0
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DFT-PBE
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H2Si215
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A215B2
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[
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data/MD/3457/MD_3592753035649081965693457.json
|
data/MD/5812/MD_6111553317090755689585812.json
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{"energy-sigma": 0.217, "virial-sigma": 3.6946344800369704, "hash": "6111553317090755689585812548809736913787592794320777191473815187449867080012952372098196733715791599717274857038799156787399744064722438774625133315836264", "id": "MD_6111553317090755689585812"}
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_1159320012695532782071031
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| 2025-04-16T16:09:32
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -46,680.702396
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DS_a3v4bu6mts6b_0
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/2164/MD_9024592997620635814932164.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/1605/MD_1303002385227768532451605.json
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_6216454200755120663989104
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| 2025-04-16T16:52:26
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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[
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/7939/MD_5491833018713730737217939.json
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{"energy-sigma": 0.217, "virial-sigma": 10.059261840743979, "hash": "5491833018713730737217939531363470536069178211912581944076922073445364414153552796823677280581385331086984146686870898344206671430507796542573480432502438", "id": "MD_5491833018713730737217939"}
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_6531765019488269832628119
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| 2025-04-16T17:33:30
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,501.807815
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DS_a3v4bu6mts6b_0
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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DS_a3v4bu6mts6b_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -23,443.410495
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/6221/MD_3089505420420553268506221.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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[
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/1323/MD_5069472522083378065011323.json
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{"energy-sigma": 0.225, "virial-sigma": 2.467914009846881, "hash": "5069472522083378065011323825636404455087440888367585403328968377670761106578112946557557541439249037347658588455762054957244123353617366320625873435984165", "id": "MD_5069472522083378065011323"}
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_6973346764373458020233616
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| 2025-04-16T21:37:22
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -46,692.164598
|
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DS_a3v4bu6mts6b_0
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/8425/MD_1279492649142183953848425.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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[
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/3087/MD_9465182692695506469993087.json
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_7128815188334232294559735
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| 2025-04-16T15:40:54
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DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,000.217987
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/6820/MD_1118803207947870112546820.json
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PO_1263934037014245067171081
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| 2025-04-16T21:56:50
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DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,001.545121
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/5951/MD_8406342837568327489695951.json
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PO_7244650568726359803198618
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/6018/MD_1264530126068832587726018.json
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PO_1275292974501977846211315
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -22,956.296586
|
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[
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/3180/MD_4924067704581639073973180.json
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_1283948323150598043539082
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| 2025-04-16T18:27:12
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DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
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|
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| 2025-04-16T17:19:38
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,403.821126
|
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/5616/MD_1277423616693948109275616.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/1907/MD_3946369447283164179441907.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/1037/MD_8329552787907445009811037.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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DS_a3v4bu6mts6b_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -46,669.457324
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/4534/MD_5548524500388076667674534.json
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{"energy-sigma": 0.216, "virial-sigma": 0.301033126046802, "hash": "5548524500388076667674534533209398633617987823040215525779313522184681127302992899178030641789189200194850891493269468539749171538915516787339884787851086", "id": "MD_5548524500388076667674534"}
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PO_7936352346588224814188493
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| 2025-04-16T16:46:28
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,331.443448
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/9804/MD_9018210611573663163969804.json
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PO_1380888395919152057021624
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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H4Si214
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H2Si107
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A107B2
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[
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| 3
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[
1,
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[
"reference_structures_diamondDivacancy_35"
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data/MD/3457/MD_3592753035649081965693457.json
|
data/MD/2713/MD_1348983822949730528072713.json
| null |
{"energy-sigma": 0.218, "virial-sigma": 1.7586527474216878, "hash": "1348983822949730528072713027071125376353328305831894904767885488660897401579161270604099902385569086111916929851527994899635347979262204941089282681419705", "id": "MD_1348983822949730528072713"}
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
|
PO_8088416451893215656318179
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| 2025-04-16T18:45:26
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -6,802.498927
|
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/4797/MD_7918888089139583368824797.json
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{"energy-sigma": 0.22, "virial-sigma": 2.2779661725887976, "hash": "7918888089139583368824797910685717672588008307777741635616867522075541236308939680503775490696289804604084674523537952942695014690585809892617241169594225", "id": "MD_7918888089139583368824797"}
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| 2025-04-16T22:03:29
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DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,501.0992
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data/MD/3457/MD_3592753035649081965693457.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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H3Si215
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H3Si215
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A215B3
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[
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data/MD/3457/MD_3592753035649081965693457.json
|
data/MD/2437/MD_1266095742369154836692437.json
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_8592708825290420241113011
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| 2025-04-16T21:27:46
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,515.300417
|
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/8508/MD_1050362323933824100748508.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/5050/MD_7773283780950729744635050.json
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{"energy-sigma": 0.435, "virial-sigma": 0.09272083178613452, "hash": "7773283780950729744635050497121917876426918245484446870649569094200651830037808480912887823242521633796493531165796466778906594189501294741624749882127489", "id": "MD_7773283780950729744635050"}
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PO_2261076829493249122998830
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| 2025-04-16T18:11:35
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DS_a3v4bu6mts6b_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -23,428.431398
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/4864/MD_4203888794960510935884864.json
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PO_8894808300536568658746920
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| 2025-04-16T21:23:51
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/0647/MD_1322019526505492846720647.json
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_9080105215408714269415153
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| 2025-04-16T17:31:44
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DS_a3v4bu6mts6b_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/5680/MD_4133924263972886404995680.json
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PO_2641779079021439532342977
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| 2025-04-16T16:45:12
|
DS_a3v4bu6mts6b_0
| 1
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Quantum ESPRESSO
|
DFT-PBE
| -22,985.209527
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[
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/7696/MD_9165710848749668028887696.json
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{"energy-sigma": 0.22, "virial-sigma": 2.317495804463189, "hash": "916571084874966802888769665025332594408993393150563468193732508629544463915435401108824541819244130467274732147754768287401171546106881050191812305949657", "id": "MD_9165710848749668028887696"}
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_9193548596817905285722491
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| 2025-04-16T21:17:22
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,349.90799
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H8Si217
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H8Si217
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A217B8
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[
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[
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data/MD/3457/MD_3592753035649081965693457.json
|
data/MD/8915/MD_2534886209165756392518915.json
| null |
{"energy-sigma": 0.225, "virial-sigma": 3.1638563844169427, "hash": "2534886209165756392518915479921355571439282678559539349024489064207177802082520427285963884012773754584946971817719320413973973400772140519659059890043707", "id": "MD_2534886209165756392518915"}
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_9339940010427527497459730
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| 2025-04-16T21:37:17
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,513.003244
|
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/4678/MD_8741748907051114313234678.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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DS_a3v4bu6mts6b_0
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1,
1
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| 2
| 3
|
[
1,
1,
1
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[
"reference_structures_liquid_109"
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data/MD/3457/MD_3592753035649081965693457.json
|
data/MD/6919/MD_9384903518124583593836919.json
| null |
{"energy-sigma": 0.216, "virial-sigma": 0.11675000335295192, "hash": "9384903518124583593836919088162525327669775092466820713656751215553149632157053763103649466016954419765118133292642616849356509588490991294375479641035578", "id": "MD_9384903518124583593836919"}
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
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PO_2946434989504280613636816
|
2946434989504280613636816260295685896557597305805326092651594216216691958507851397693308347922537602071086500372286810859367308357649131246269023072297838
| 2025-04-16T21:22:40
|
DS_a3v4bu6mts6b_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,442.953835
|
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/4399/MD_1329961524426338545544399.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/3584/MD_1030807320239916871743584.json
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
| -23,525.049434
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DS_a3v4bu6mts6b_0
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Quantum ESPRESSO
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DFT-PBE
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[
true,
true,
true
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H27Si216
|
HSi8
|
A8B
|
[
"H",
"Si"
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[
0.1111111111111111,
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| 2
| 3
|
[
1,
1,
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[
"reference_structures_amorphous_12"
] | null |
data/MD/3457/MD_3592753035649081965693457.json
|
data/MD/9527/MD_7855561546034434053669527.json
| null |
{"energy-sigma": 0.243, "virial-sigma": 2.1748587851928893, "hash": "7855561546034434053669527168347944470199761497542035885600394490564630926097319699502322127642675790521374539469433841822814320907417274455977095924154100", "id": "MD_7855561546034434053669527"}
|
{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
|
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