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_4899796688253318602285501 | 4899796688253318602285501662180176898629443970453250373016394236991723629061205204323330837507701105471473607939725718956659934083774374240473117155470031 | 2025-04-16T16:59:46 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.494082 | [
[
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[
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[
0,
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0.018457
],
[
0,
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0.018457
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] | [
[
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[
0,
0.12162662809465957,
0
],
[
0,
0,
0.12122886920108529
]
] | null | null | null | null | null | null | 0.018457 | 0.018457 | null | CO_8275118687174816474215108 | 8275118687174816474215108613590802811486511443800808148158746868844696552118771279035055377927942731431288977728282749489442835655854227506777239332619600 | 12324177027014944391951613323473743163574461514675267449393280778014448722790024929244809584323366915372056827106394342147410435090105969024804639235189971 | [
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[
1.9302268,
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[
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[
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[
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],
[
1.93023,
1.11442,
0
],
[
3.86045,
2.22883,
3.1969
]
] | [
true,
true,
true
] | In2P2 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
15,
15
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"EOS/InP_WZ_20GPA1"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4898832637628418180283548 | 4898832637628418180283548532500101344807995298140721257454958841106673418980574648393988060968969395210531568551476603629971747274223593284664398098626949 | 2025-04-17T18:16:17 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -38.422684 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
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0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
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0
],
[
0,
-0.03183254538724574,
0
],
[
0,
0,
-0.03183254538724574
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1137834966524493436888524 | 11378349665244934368885245106424367698955893464640016576630207326775819972166773821453244377650179725221219376086536475146576100386802417888649085306129810 | 7554180733789337925914223282173945558198302568236873378448584886757550086146515383950444641652431544399200364681602075931797354368050423820911190281107475 | [
[
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0,
0
],
[
0,
6,
0
],
[
0,
0,
6
]
] | [
[
0,
0,
0
],
[
3,
0,
3
],
[
0,
3,
3
],
[
3,
3,
0
],
[
1.5,
1.5,
4.5
],
[
4.5,
1.5,
1.5
],
[
1.5,
4.5,
1.5
],
[
4.5,
4.5,
4.5
]
] | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"EOS/InP_eos_2001"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4907344062871250298721852 | 4907344062871250298721852774406678363371487622239899756634687853186022334472407488948945996409333568000384420350002120302048635492518631025911169100038368 | 2025-04-16T21:30:02 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -17.743225 | [
[
-5.184602,
0.049673,
-11.291644
],
[
-5.184602,
0.049673,
-11.291644
],
[
-5.184602,
0.049673,
-11.291644
],
[
-5.184602,
0.049673,
-11.291644
],
[
5.184602,
-0.049673,
11.291644
],
[
5.184602,
-0.049673,
11.291644
],
... | [
[
0.3793532698639164,
0.0010227586514037343,
0.1046740526748298
],
[
0.0010227586514037343,
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-0.006558839932861414
],
[
0.1046740526748298,
-0.006558839932861414,
0.30214583942579526
]
] | null | null | null | null | null | null | 12.425127 | 12.425127 | null | CO_4056060165140026082117369 | 4056060165140026082117369528868462904192870134944690719004512206265605147511250885119630283501345381313449728906113592688980902646117123146543706443200126 | 8507255520207582860634372430456030160333773540029546487353556223800240774422714610748371094058850319304727386878384486431179819428371573311002700386900876 | [
[
5.85,
5.8511,
0.080466137
],
[
0,
5.85,
0.643512548
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
2.96523
],
[
0,
2.925,
3.24676
],
[
2.925,
5.85055,
0.36199
],
[
1.4625,
2.92528,
4.56849
],
[
4.3875,
5.85082,
1.68373
],
[
1.4625,
5.85027,
1.96525
],
[
4.3875,
8.... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_751"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4901598012036415857367985 | 4901598012036415857367985701482547173621904944336703262874424582990485907846544904159898988996617960170923465036676052778843664746973466125619469716991422 | 2025-04-16T20:35:19 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -38.55288 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.021019736253038202,
0,
0
],
[
0,
-0.017537092749468738,
0
],
[
0,
0,
-0.030570855524994063
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_6852868980165268639605221 | 6852868980165268639605221105968357229556565734346110310749593227996706274788866557001361671187233638563748316760002280888038076315229022045867576393901893 | 6266923647800305997548978166254506967534288604072382609261643440202912819211635909335118114406377885624750866667203312207321276185317848534326818793713616 | [
[
5.912118926,
0,
0
],
[
0,
5.8276269,
0
],
[
0,
0,
6.095893464
]
] | [
[
0,
0,
0
],
[
2.95606,
0,
3.04795
],
[
0,
2.91381,
3.04795
],
[
2.95606,
2.91381,
0
],
[
1.47803,
1.45691,
4.57192
],
[
4.43409,
1.45691,
1.52397
],
[
1.47803,
4.37072,
1.52397
],
[
4.43409,
4.37... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Strain/InP_strain_271"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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