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_1001602134991212754755606
|
10016021349912127547556063763298866726652518536883148242537395519866162902162868747792816691260531782915183692236123847096897098372640801878083588086566799
| 2025-04-16T18:10:42
|
DS_8arvjtldu4fw_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,075.41866
|
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DS_8arvjtldu4fw_0
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DS_8arvjtldu4fw_0
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DFT-PBE
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DS_8arvjtldu4fw_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -6,957.422776
|
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| null | null | null | null | null | 6.436452
| 1.711835
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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
|
data/MD/3142/MD_6464123147842381366943142.json
| null |
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PO_1053280282138495208024110
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| 2025-04-16T21:12:08
|
DS_8arvjtldu4fw_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -13,751.260376
|
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data/MD/4355/MD_4101584733747289551794355.json
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DS_8arvjtldu4fw_0
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data/MD/2695/MD_8567138374705621398412695.json
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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DFT-PBE
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DS_8arvjtldu4fw_0
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| 2025-04-16T20:26:41
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DS_8arvjtldu4fw_0
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/6111/MD_1155297902387968332806111.json
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PO_1019949879187107857029955
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/0598/MD_7027715029209398736800598.json
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
|
PO_4691628873535244157204282
|
4691628873535244157204282425203120868135426029099548596987557584342593579151493176307675637165449078785604504592103442793183644088369402816663756242935289
| 2025-04-16T21:52:07
|
DS_8arvjtldu4fw_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -46,925.441337
|
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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DFT-PBE
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DS_8arvjtldu4fw_0
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PO_5028046365964921535637126
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| 2025-04-17T18:37:27
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DS_8arvjtldu4fw_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -13,880.695408
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DS_8arvjtldu4fw_0
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data/MD/2749/MD_1427429098126216377632749.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_5225267742572814981760048
|
522526774257281498176004837558659505614821665564770249275305931725808988224600479939800328656122278932759772588679316886201010887240031250192587338434224
| 2025-04-16T21:29:37
|
DS_8arvjtldu4fw_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,351.378522
|
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data/MD/7676/MD_8388986628297531375017676.json
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DS_8arvjtldu4fw_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/2842/MD_7077045922137988791732842.json
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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DFT-PBE
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data/MD/4242/MD_4258190219065528725794242.json
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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DFT-PBE
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PO_5516293384418779866980471
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| 2025-04-16T16:55:35
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DS_8arvjtldu4fw_0
| 1
|
Quantum ESPRESSO
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DFT-PBE
| -23,321.138286
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data/MD/1752/MD_1696638212372015582451752.json
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DS_8arvjtldu4fw_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_8arvjtldu4fw_0
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/3377/MD_7729619095720757084613377.json
| null |
{"energy-sigma": 0.216, "force-atom-sigma": [0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.304, 0.102, 0.1, 0.1, 0.1, 0.1, 0.129, 0.1, 0.1, 0.1, 0.13, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.129, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.102, 0.138, 0.1, 0.1, 0.126, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.103, 0.109, 0.313, 0.1, 0.105, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1], "virial-sigma-alternate": 1.8, "virial-sigma-paper": 1.8, "hash": "7729619095720757084613377819402042744319226764384751399316068381966736837157642279243091940375953416202983418008303050077292730247571164317159073152327212", "id": "MD_7729619095720757084613377"}
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{"input": {"encut": {"value": 42, "units": "Ry"}, "kspacing": {"value": 0.2, "units": "Ang^-1"}}, "hash": "3592753035649081965693457215672852401445165267137394292685391428491274929020112919567349937673138123768489898693829296236882327256264852983877693996641003", "id": "MD_3592753035649081965693457"}
|
PO_1119648674104486765288235
|
1119648674104486765288235826119797914983025525589378082783759025426052701403515847104119344630347476131984943304844609056629583111679543014638239689184936
| 2025-04-16T18:54:58
|
DS_8arvjtldu4fw_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -47,022.116961
|
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data/MD/2767/MD_9194307304411595127262767.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_1123696621168048658076680
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11236966211680486580766809945985779670659576295979226051871634528433099478358560582847890518050159604979248077428534184018666454521295371703776992730772335
| 2025-04-16T18:43:29
|
DS_8arvjtldu4fw_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE
| -23,042.964768
|
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data/MD/7262/MD_1606393817879594983767262.json
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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DFT-PBE
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DS_8arvjtldu4fw_0
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DS_8arvjtldu4fw_0
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DFT-PBE
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/8577/MD_4081899913009937968448577.json
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PO_1142884170047003761859838
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| 2025-04-17T18:26:41
|
DS_8arvjtldu4fw_0
| 1
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Quantum ESPRESSO
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DFT-PBE
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PO_1147585423172466397316156
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| 2025-04-16T19:57:36
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DS_8arvjtldu4fw_0
| 1
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Quantum ESPRESSO
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DFT-PBE
| -13,881.473267
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DS_8arvjtldu4fw_0
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/9616/MD_5670591166599051253669616.json
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DS_8arvjtldu4fw_0
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Quantum ESPRESSO
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data/MD/3457/MD_3592753035649081965693457.json
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data/MD/7752/MD_9465929039650815567317752.json
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DS_8arvjtldu4fw_0
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data/MD/9831/MD_8536246931714164135279831.json
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{"energy-sigma": 0.216, "force-atom-sigma": [0.1, 0.1, 0.195, 0.1, 0.1, 0.1, 0.158, 0.219, 0.1, 0.1, 0.1, 0.1, 0.123, 0.1, 0.1, 0.148, 0.1, 0.146, 0.106, 0.263, 0.123, 0.1, 0.1, 0.1, 0.1, 0.193, 0.246, 0.1, 0.1, 0.113, 0.147, 0.246, 0.159, 0.106, 0.1, 0.143, 0.1, 0.196, 0.1, 0.102, 0.1, 0.124, 0.1, 0.1, 0.1, 0.1, 0.118, 0.158, 0.1, 0.107, 0.1, 0.125, 0.138, 0.13, 0.1, 0.193, 0.1, 0.127, 0.1, 0.1, 0.257, 0.1, 0.129, 0.11, 0.1, 0.1, 0.105, 0.128, 0.146, 0.1, 0.1, 0.1], "virial-sigma-alternate": 12.210709369549186, "virial-sigma-paper": 12.210709369549186, "hash": "8536246931714164135279831956561929678654543047359405335582498047099396308635914920812014080715417197155474577165477284483541699348841556128163586141083418", "id": "MD_8536246931714164135279831"}
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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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