Dataset Viewer
Auto-converted to Parquet
chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
atomic_numbers
sequence
elements
sequence
elements_ratios
sequence
nelements
int32
nsites
int32
cell
sequence
positions
sequence
pbc
sequence
dimension_types
sequence
nperiodic_dimensions
int32
structure_hash
string
multiplicity
int32
software
string
method
string
adsorption_energy
float64
atomic_forces
sequence
atomization_energy
float64
cauchy_stress
sequence
cauchy_stress_volume_normalized
bool
electronic_band_gap
float64
electronic_band_gap_type
string
energy
float64
formation_energy
float64
max_force_norm
float64
mean_force_norm
float64
property_object_metadata
string
property_object_metadata_id
string
property_object_last_modified
timestamp[ns]
property_object_hash
string
property_object_id
string
configuration_metadata
string
configuration_metadata_id
string
configuration_labels
sequence
configuration_names
sequence
configuration_dataset_ids
sequence
configuration_last_modified
timestamp[ns]
configuration_hash
string
configuration_id
string
dataset_name
string
dataset_authors
sequence
dataset_description
string
dataset_elements
sequence
dataset_nelements
int32
dataset_nproperty_objects
int64
dataset_nconfigurations
int32
dataset_nsites
int64
dataset_adsorption_energy_count
int64
dataset_atomic_forces_count
int64
dataset_atomization_energy_count
int64
dataset_cauchy_stress_count
int64
dataset_electronic_band_gap_count
int64
dataset_energy_count
int64
dataset_energy_mean
float64
dataset_energy_variance
float64
dataset_formation_energy_count
int64
dataset_last_modified
timestamp[ns]
dataset_dimension_types
sequence
dataset_nperiodic_dimensions
sequence
dataset_publication_year
string
dataset_total_elements_ratios
sequence
dataset_license
string
dataset_links
string
dataset_doi
string
dataset_hash
string
dataset_id
string
dataset_extended_id
string
Hf32O64
HfO2
A2B
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
2
96
[ [ 9.951746940612793, 0, 0 ], [ -0.21181444823741913, 10.41677474975586, 0 ], [ 0.1601196974515915, 0.0009274319745600224, 10.74747371673584 ] ]
[ [ 2.5569000244140625, 5.315080165863037, 3.0370800495147705 ], [ 2.4434499740600586, 5.155419826507568, 8.188139915466309 ], [ 2.8113999366760254, 0.007670000195503235, 2.6678900718688965 ], [ 2.973129987716675, 0.01286999974399805, 7.945059776306152 ], [ -0.012319999746978283, 2.355829954147339, 2.0851399898529053 ], [ 0.340939998626709, 2.6785199642181396, 7.45028018951416 ], [ 9.809040069580078, 8.041239738464355, 2.423219919204712 ], [ 0.26625001430511475, 7.887320041656494, 7.57919979095459 ], [ 7.611539840698242, 2.3147199153900146, 5.212210178375244 ], [ 7.8114800453186035, 2.680190086364746, 10.08434009552002 ], [ 7.408120155334473, 7.708000183105469, 4.875010013580322 ], [ 7.904839992523193, 7.818709850311279, 10.421540260314941 ], [ 5.009389877319336, 4.9811201095581055, 5.3297600746154785 ], [ 4.8465399742126465, 5.384809970855713, 0.21149000525474548 ], [ 4.699460029602051, 10.020999908447266, 5.193039894104004 ], [ 4.964240074157715, 0.18188999593257904, 0.054579999297857285 ], [ 4.832190036773682, 2.75068998336792, 2.1566998958587646 ], [ 5.083360195159912, 2.751300096511841, 7.793099880218506 ], [ 4.857450008392334, 7.65910005569458, 2.141900062561035 ], [ 5.04571008682251, 7.360030174255371, 7.956910133361816 ], [ 7.558320045471191, 5.0000901222229, 2.853410005569458 ], [ 7.66894006729126, 5.411340236663818, 8.205599784851074 ], [ 7.252029895782471, 10.14208984375, 2.684190034866333 ], [ 7.587069988250732, 0.11821000277996063, 7.93612003326416 ], [ 9.723400115966797, 5.2564802169799805, 5.354050159454346 ], [ 9.741860389709473, 5.174930095672607, 0.11162000149488449 ], [ 9.794269561767578, 10.292189598083496, 5.635409832000732 ], [ 10.031959533691406, 0.0500200018286705, 10.370840072631836 ], [ 2.931540012359619, 2.182110071182251, 4.956699848175049 ], [ 2.926539897918701, 2.5223801136016846, 10.31194019317627 ], [ 2.7747600078582764, 7.667819976806641, 5.028500080108643 ], [ 2.5439000129699707, 8.075079917907715, 10.624939918518066 ], [ 8.502739906311035, 3.6845500469207764, 1.1608699560165405 ], [ 8.230070114135742, 3.871799945831299, 6.286310195922852 ], [ 8.402750015258789, 9.206459999084473, 1.104599952697754 ], [ 8.587539672851562, 8.790610313415527, 6.350130081176758 ], [ 4.423140048980713, 1.0645400285720825, 3.8236899375915527 ], [ 4.649360179901123, 1.5654000043869019, 9.26278018951416 ], [ 4.090610027313232, 6.435649871826172, 3.7366700172424316 ], [ 4.212120056152344, 6.488249778747559, 9.514530181884766 ], [ 3.7479100227355957, 3.9943699836730957, 3.8941900730133057 ], [ 4.073390007019043, 3.7747600078582764, 9.260499954223633 ], [ 3.9208099842071533, 8.664429664611816, 3.826129913330078 ], [ 3.8018898963928223, 9.345009803771973, 9.410539627075195 ], [ 8.727669715881348, 1.4730900526046753, 0.5882700085639954 ], [ 8.739580154418945, 1.1056900024414062, 6.509220123291016 ], [ 8.239910125732422, 6.291110038757324, 0.8687099814414978 ], [ 8.7610502243042, 6.469389915466309, 6.547520160675049 ], [ 8.908690452575684, 3.8514699935913086, 4.049339771270752 ], [ 9.088029861450195, 3.8857200145721436, 9.263970375061035 ], [ 8.921699523925781, 9.14955997467041, 3.9352200031280518 ], [ 8.82925033569336, 8.990690231323242, 9.251850128173828 ], [ 3.767889976501465, 1.466480016708374, 1.2288299798965454 ], [ 3.6131999492645264, 0.9669700264930725, 6.458889961242676 ], [ 3.5066800117492676, 6.62932014465332, 1.1074899435043335 ], [ 3.7279601097106934, 6.381490230560303, 6.3377299308776855 ], [ 1.8430399894714355, 1.9289499521255493, 3.0436201095581055 ], [ 1.996340036392212, 1.8535499572753906, 8.343050003051758 ], [ 1.8222600221633911, 7.291369915008545, 3.100209951400757 ], [ 2.1172099113464355, 7.193059921264648, 8.869890213012695 ], [ 6.0903801918029785, 1.0646599531173706, 1.8671900033950806 ], [ 6.178850173950195, 0.9709799885749817, 6.803569793701172 ], [ 5.8082499504089355, 5.971779823303223, 1.8853600025177002 ], [ 6.053989887237549, 6.058549880981445, 7.1043701171875 ], [ 6.597740173339844, 0.49257001280784607, 4.275929927825928 ], [ 6.754700183868408, 0.802619993686676, 9.668880462646484 ], [ 6.5187201499938965, 5.952400207519531, 4.343090057373047 ], [ 6.841829776763916, 6.060410022735596, 9.65530014038086 ], [ 5.761390209197998, 3.6569700241088867, 0.6113600134849548 ], [ 5.862150192260742, 3.2955501079559326, 5.595620155334473 ], [ 5.906529903411865, 8.535920143127441, 0.4944100081920624 ], [ 5.80148983001709, 8.339489936828613, 5.5431599617004395 ], [ 8.761070251464844, 1.306149959564209, 3.417829990386963 ], [ 9.112979888916016, 1.4569000005722046, 8.943440437316895 ], [ 9.049630165100098, 6.325679779052734, 3.8131699562072754 ], [ 9.2433500289917, 6.500490188598633, 8.738490104675293 ], [ 6.663099765777588, 3.5670700073242188, 3.603019952774048 ], [ 6.7273101806640625, 3.4902400970458984, 8.515469551086426 ], [ 6.578489780426025, 8.296910285949707, 3.000570058822632 ], [ 6.315849781036377, 8.591489791870117, 8.168290138244629 ], [ 1.1962100267410278, 1.7526600360870361, 0.33083999156951904 ], [ 1.031350016593933, 2.3056600093841553, 5.768479824066162 ], [ 0.8170300126075745, 7.15369987487793, 0.6777300238609314 ], [ 0.8116099834442139, 7.927849769592285, 5.734960079193115 ], [ 1.8264100551605225, 5.4187397956848145, 4.815179824829102 ], [ 1.6780999898910522, 4.8857598304748535, 10.059209823608398 ], [ 1.8847399950027466, 10.233389854431152, 4.482240200042725 ], [ 1.6038099527359009, 9.607529640197754, 9.66631031036377 ], [ 0.475600004196167, 4.7208099365234375, 1.9634100198745728 ], [ 0.8828099966049194, 4.770860195159912, 7.216819763183594 ], [ 0.8135600090026855, 9.735260009765625, 1.7404500246047974 ], [ 0.7726500034332275, 9.90137004852295, 7.500179767608643 ], [ 3.1595299243927, 3.8610999584198, 1.437540054321289 ], [ 3.4992098808288574, 3.8633599281311035, 6.582520008087158 ], [ 3.479749917984009, 9.236089706420898, 1.2858099937438965 ], [ 3.2921600341796875, 8.929030418395996, 6.4003801345825195 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4269719527467249428364343992684831479284715803226172015736491594057807682504751468327447088888896739979987274251202882923136915878609998549246158769076397
1
VASP
DFT-PBE
null
[ [ -2.7218449115753174, 1.0842620134353638, -3.901869058609009 ], [ 3.684706926345825, 2.1097450256347656, 1.7867599725723267 ], [ -2.035159111022949, 0.4298030138015747, 0.34901198744773865 ], [ -2.064397096633911, -3.7078540325164795, 3.146703004837036 ], [ -0.8960980176925659, 2.144679069519043, 0.451433002948761 ], [ -2.3995559215545654, 0.9187380075454712, 3.3858089447021484 ], [ 2.8871068954467773, -2.04282808303833, -0.4593389928340912 ], [ -1.5645240545272827, -0.6165300011634827, 1.2385460138320923 ], [ -1.1282219886779785, 1.896299958229065, -4.009720802307129 ], [ -0.24021600186824799, -0.6180350184440613, 3.811716079711914 ], [ 3.059251070022583, -1.035575032234192, 0.22665199637413025 ], [ -3.386167049407959, -1.7292070388793945, 1.6972980499267578 ], [ -1.6786030530929565, 2.9986109733581543, -1.3151589632034302 ], [ -0.5456100106239319, -0.9986060261726379, -0.7930949926376343 ], [ 1.449705958366394, 0.8593090176582336, 0.5232430100440979 ], [ 1.8538620471954346, -2.3918941020965576, -0.41210201382637024 ], [ 2.562124013900757, 2.270339012145996, 3.496377944946289 ], [ -0.42907100915908813, 0.8485249876976013, -3.51058292388916 ], [ -0.9926930069923401, 1.9453049898147583, 2.2458910942077637 ], [ -5.915318965911865, 0.11563000082969666, -1.7020460367202759 ], [ 2.7889089584350586, 0.9711250066757202, -1.6776200532913208 ], [ 3.612981081008911, -3.4544661045074463, -6.51985502243042 ], [ 0.8222709894180298, 3.4162230491638184, -0.679489016532898 ], [ -0.7600880265235901, -2.4341468811035156, 0.8464829921722412 ], [ 0.8500840067863464, -1.6119389533996582, -1.4344379901885986 ], [ -0.1229889988899231, -0.05319799855351448, 2.3121540546417236 ], [ 2.129344940185547, -3.4518818855285645, -2.8285529613494873 ], [ 0.32100701332092285, 0.31546300649642944, 1.4144279956817627 ], [ -0.7093009948730469, 1.5088499784469604, -1.2681560516357422 ], [ 0.2571670114994049, 1.646327018737793, 1.5531630516052246 ], [ -3.211271047592163, -4.336216926574707, -0.8447579741477966 ], [ 0.09628099948167801, -1.4941790103912354, -0.43402600288391113 ], [ -1.2478200197219849, 0.5775269865989685, -1.0658960342407227 ], [ 2.292011022567749, -0.009588000364601612, 2.854856014251709 ], [ 1.0683120489120483, -0.6471700072288513, -0.5787180066108704 ], [ -0.8479580283164978, 3.212846040725708, 1.6186859607696533 ], [ -3.1312899589538574, 1.6862579584121704, -0.21904000639915466 ], [ -3.433250904083252, -3.042457103729248, 1.7881289720535278 ], [ 0.3280180096626282, -1.350064992904663, 0.8894950151443481 ], [ 0.4711399972438812, -0.3128510117530823, -0.8150969743728638 ], [ 1.798509955406189, -4.072266101837158, 1.024791955947876 ], [ -0.9184430241584778, 3.4897689819335938, -1.1097520589828491 ], [ 1.36701500415802, 4.906188011169434, -1.8430570363998413 ], [ 2.9489550590515137, 1.1589449644088745, -0.7007110118865967 ], [ 0.5155699849128723, -2.235466957092285, 1.6650910377502441 ], [ 0.7562090158462524, 0.9665349721908569, -0.07696399837732315 ], [ 0.30547401309013367, 1.8232309818267822, 1.4266949892044067 ], [ -1.352666974067688, -0.054763998836278915, -0.6565200090408325 ], [ 1.461251974105835, -0.8784099817276001, -0.33165299892425537 ], [ 0.8666530251502991, 1.7075079679489136, -0.6115890145301819 ], [ -0.5079230070114136, 0.07558000087738037, -0.3872080147266388 ], [ 1.3366930484771729, 2.8772571086883545, -1.9863489866256714 ], [ -1.9611350297927856, -2.649955987930298, -3.5217409133911133 ], [ 1.9619300365447998, 2.723757028579712, -2.549561023712158 ], [ -0.9440169930458069, -0.7137830257415771, -0.1614760011434555 ], [ -0.1830880045890808, 0.08701799809932709, 1.9294699430465698 ], [ 0.21106499433517456, 0.16516299545764923, 0.7416419982910156 ], [ -0.11892600357532501, 1.2735739946365356, 1.161525011062622 ], [ -2.3676810264587402, 1.8465230464935303, -0.05212999880313873 ], [ -2.3788840770721436, -0.7455499768257141, -3.8882970809936523 ], [ 0.06387700140476227, -1.3867939710617065, -2.3365840911865234 ], [ 0.15853500366210938, -0.1148580014705658, 1.1198220252990723 ], [ 0.9284350275993347, -1.4703060388565063, -1.330894947052002 ], [ 1.88795804977417, -3.440372943878174, -1.4430309534072876 ], [ 0.6429299712181091, -1.297245979309082, 2.1430249214172363 ], [ 1.2961740493774414, -0.8424710035324097, -0.055500999093055725 ], [ 0.8487489819526672, 0.38740599155426025, 1.3768450021743774 ], [ -3.598054885864258, 2.035820960998535, 4.487594127655029 ], [ 0.9412029981613159, -2.015871047973633, -0.1827709972858429 ], [ -1.0160369873046875, -2.2461559772491455, 3.9986488819122314 ], [ -0.06377899646759033, 0.7883549928665161, -0.8637779951095581 ], [ -1.6702150106430054, 1.5041929483413696, 1.6213840246200562 ], [ 0.9534459710121155, -0.022306999191641808, 0.19630099833011627 ], [ 0.4538080096244812, -1.521697998046875, -1.661985993385315 ], [ -1.0084229707717896, 2.517383098602295, -1.6562060117721558 ], [ 0.35149601101875305, 0.5540760159492493, 3.813736915588379 ], [ -2.9155800342559814, -3.2235798835754395, -2.6585500240325928 ], [ -0.6296210289001465, -0.00008600000001024455, -0.06911800056695938 ], [ 1.3170260190963745, 0.29721799492836, 1.3093429803848267 ], [ 4.495777130126953, 4.804504871368408, 1.47736394405365 ], [ -1.4341299533843994, -0.4706279933452606, 0.4818449914455414 ], [ 0.918159008026123, -1.414829969406128, -1.9208500385284424 ], [ -1.8503040075302124, 0.4491960108280182, -0.27396300435066223 ], [ 1.7440869808197021, -0.6169790029525757, -0.5609909892082214 ], [ -2.215893030166626, -0.34067898988723755, 0.9033719897270203 ], [ 2.5680019855499268, -2.3444108963012695, -2.5321810245513916 ], [ -1.4998730421066284, 0.2926099896430969, 1.7231080532073975 ], [ -2.2607901096343994, 1.5816940069198608, 1.6621840000152588 ], [ 2.1770730018615723, -0.9577069878578186, 0.23668299615383148 ], [ -1.5392869710922241, -1.9194329977035522, -0.3497309982776642 ], [ 0.7435870170593262, 0.5258119702339172, 0.19141699373722076 ], [ -0.024834999814629555, 1.3163440227508545, -2.357764959335327 ], [ 1.7052390575408936, 0.2228280007839203, -1.8044849634170532 ], [ 0.8825569748878479, -1.588338017463684, 1.167855978012085 ], [ 1.3418240547180176, 0.4238489866256714, -0.517204999923706 ], [ 1.4374849796295166, 2.165431022644043, 3.425581932067871 ] ]
null
[ [ 49.59022903442383, 3.774015188217163, -16.678852081298828 ], [ 3.774015188217163, 25.348644256591797, -6.13694429397583 ], [ -16.678852081298828, -6.13694429397583, 23.83686637878418 ] ]
true
null
null
-940.800232
null
2.988149
8.215563
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
MD_6206330277285791203846415
2024-08-16T14:13:02
7409648884415842606103371025702604403303595492665247994511535256367649780007730278106152020775523442334628954749593393311257227636558937316260222911870113
PO_7409648884415842606103371
null
null
null
[ "sys.002_set.000_403" ]
[ "DS_qgi1kbtdzwmm_0" ]
2023-12-02T02:53:08
10000752665271083070798923476497768252885540987766863830420465749976552348560874792453875734101987905201029436842770947002472826377836702576254639010270076
CO_1000075266527108307079892
HfO2_DPGEN_PRB_2021
[ "Jing Wu", "Yuzhi Zhang", "Linfeng Zhang", "Shi Liu" ]
Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs, including transition barriers between different phases.
[ "Hf", "O" ]
2
28,562
28,564
2,741,376
0
28,562
0
28,562
0
28,562
-933.968798
219.985865
0
2023-12-01T21:57:45
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.3333333333333333, 0.6666666666666666 ]
LGPL-3.0-only
{'source-publication': 'https://doi.org/10.1103/PhysRevB.103.024108', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen', 'other': None}
10.60732/9fbd0fcb
7799736414165241621625261964783760186188150246579514782859771629890475850106172573001873696218774241421388409588991957526755072560548966338654103573772036
DS_qgi1kbtdzwmm_0
HfO2_DPGEN_PRB_2021__Wu-Zhang-Zhang-Liu__DS_qgi1kbtdzwmm_0
Hf32O64
HfO2
A2B
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
2
96
[ [ 10.731222152709961, 0, 0 ], [ 0.28197181224823, 10.457042694091797, 0 ], [ -0.27307021617889404, -0.07713912427425385, 10.753556251525879 ] ]
[ [ 0.19030000269412994, 10.291449546813965, 10.654749870300293 ], [ 0.2359600067138672, 0.28832998871803284, 5.303830146789551 ], [ 10.509690284729004, 5.323540210723877, 0.3535900115966797 ], [ 10.3201904296875, 5.168330192565918, 5.003129959106445 ], [ 6.1634202003479, 9.980429649353027, 0.014440000057220459 ], [ 5.559909820556641, 0.04315999895334244, 5.311270236968994 ], [ 5.635960102081299, 5.273550033569336, 0.01803000085055828 ], [ 4.852099895477295, 5.143529891967773, 5.4680399894714355 ], [ 3.123610019683838, 10.365050315856934, 2.463740110397339 ], [ 2.838599920272827, 10.171319961547852, 7.81797981262207 ], [ 2.6526200771331787, 5.218180179595947, 2.4038400650024414 ], [ 2.2808499336242676, 5.77455997467041, 8.576419830322266 ], [ 8.129929542541504, 0.24921000003814697, 2.4675700664520264 ], [ 8.009849548339844, 10.177390098571777, 8.217809677124023 ], [ 7.342700004577637, 4.624810218811035, 3.135819911956787 ], [ 7.9127302169799805, 4.865019798278809, 7.45727014541626 ], [ 10.505789756774902, 2.721019983291626, 2.3165299892425537 ], [ 0.08570999652147293, 2.594510078430176, 8.025440216064453 ], [ 0.9461699724197388, 7.886569976806641, 3.100490093231201 ], [ 10.594189643859863, 7.762939929962158, 8.248700141906738 ], [ 5.264430046081543, 2.350480079650879, 2.405179977416992 ], [ 4.9700798988342285, 2.5957698822021484, 8.177390098571777 ], [ 5.653850078582764, 7.999199867248535, 2.9958300590515137 ], [ 5.352839946746826, 7.8503899574279785, 7.721020221710205 ], [ 2.4651598930358887, 2.628619909286499, 10.627449989318848 ], [ 2.2337799072265625, 2.5599000453948975, 5.078979969024658 ], [ 3.3904199600219727, 8.112310409545898, 0.014299999922513962 ], [ 2.4693799018859863, 7.846980094909668, 5.774630069732666 ], [ 8.0031099319458, 2.6445200443267822, 10.409850120544434 ], [ 7.962759971618652, 2.215250015258789, 5.350090026855469 ], [ 8.032830238342285, 7.445980072021484, 10.486350059509277 ], [ 8.596059799194336, 7.989570140838623, 5.159930229187012 ], [ 3.895430088043213, 3.5724101066589355, 1.3470900058746338 ], [ 4.086790084838867, 4.189010143280029, 6.881380081176758 ], [ 4.245510101318359, 8.840999603271484, 1.6253700256347656 ], [ 4.082250118255615, 9.157710075378418, 6.597320079803467 ], [ 9.010530471801758, 4.326550006866455, 1.862130045890808 ], [ 9.119070053100586, 3.7152700424194336, 7.698480129241943 ], [ 10.029509544372559, 10.092769622802734, 1.4761500358581543 ], [ 9.705949783325195, 8.739319801330566, 10.093740463256836 ], [ 3.5839500427246094, 4.392879962921143, 4.263199806213379 ], [ 3.3926100730895996, 4.173409938812256, 9.501029968261719 ], [ 4.6732401847839355, 9.644200325012207, 3.928410053253174 ], [ 4.383820056915283, 1.4758700132369995, 9.426030158996582 ], [ 8.486960411071777, 4.090159893035889, 4.691269874572754 ], [ 8.776049613952637, 4.428880214691162, 10.130290031433105 ], [ 10.309989929199219, 9.096229553222656, 4.252920150756836 ], [ 4.126279830932617, 9.485250473022461, 9.829389572143555 ], [ 7.502649784088135, 9.303059577941895, 1.286389946937561 ], [ 3.5747199058532715, 1.4262499809265137, 3.4230899810791016 ], [ 3.9463798999786377, 6.264480113983154, 0.9010999798774719 ], [ 3.630160093307495, 6.524909973144531, 6.5054497718811035 ], [ 9.195340156555176, 1.585510015487671, 3.7695798873901367 ], [ 9.881030082702637, 1.474370002746582, 6.272329807281494 ], [ 8.66763973236084, 6.499959945678711, 8.682869911193848 ], [ 9.519510269165039, 6.512909889221191, 6.22042989730835 ], [ 0.9922299981117249, 1.6284500360488892, 3.8382198810577393 ], [ 4.709159851074219, 1.4953800439834595, 6.493460178375244 ], [ 3.628109931945801, 7.130829811096191, 3.9574201107025146 ], [ 3.3842499256134033, 7.5553998947143555, 8.591710090637207 ], [ 7.334959983825684, 0.4431400001049042, 6.041049957275391 ], [ 9.75885009765625, 0.9384099841117859, 8.77079963684082 ], [ 9.615079879760742, 6.656209945678711, 3.699470043182373 ], [ 5.589379787445068, 6.682950019836426, 9.55031967163086 ], [ 1.072849988937378, 3.7862699031829834, 1.0407299995422363 ], [ 0.6238399744033813, 3.789989948272705, 6.152770042419434 ], [ 2.035670042037964, 9.573920249938965, 3.8553900718688965 ], [ 1.4213800430297852, 9.085490226745605, 9.26333999633789 ], [ 6.49862003326416, 3.835939884185791, 1.6166900396347046 ], [ 6.945819854736328, 3.1473701000213623, 6.714369773864746 ], [ 9.443510055541992, 6.9890899658203125, 1.1144299507141113 ], [ 9.43418025970459, 8.790069580078125, 6.979979991912842 ], [ 0.5987799763679504, 4.032010078430176, 3.6913299560546875 ], [ 0.9615799784660339, 4.108640193939209, 9.160840034484863 ], [ 1.1464500427246094, 9.120129585266113, 6.370299816131592 ], [ 1.6101700067520142, 8.957240104675293, 1.4045000076293945 ], [ 5.793819904327393, 3.6586101055145264, 4.0350799560546875 ], [ 6.234439849853516, 3.7049100399017334, 9.68651008605957 ], [ 7.475780010223389, 8.948349952697754, 4.043630123138428 ], [ 6.354300022125244, 9.209850311279297, 6.871339797973633 ], [ 1.7066500186920166, 1.0535000562667847, 0.9381099939346313 ], [ 1.9966700077056885, 1.5467400550842285, 8.824419975280762 ], [ 1.6302399635314941, 6.480169773101807, 1.4513299465179443 ], [ 1.1436599493026733, 6.513430118560791, 7.251120090484619 ], [ 9.933690071105957, 1.9010100364685059, 0.5579299926757812 ], [ 6.853700160980225, 1.2860499620437622, 9.233209609985352 ], [ 6.863770008087158, 6.7822699546813965, 1.0375900268554688 ], [ 6.162529945373535, 6.382579803466797, 6.447780132293701 ], [ 1.9799699783325195, 0.9880800247192383, 6.231299877166748 ], [ 4.551420211791992, 0.7175099849700928, 1.2009199857711792 ], [ 1.2199699878692627, 6.703470230102539, 4.586919784545898 ], [ 0.7847399711608887, 6.397429943084717, 9.814900398254395 ], [ 6.756840229034424, 1.1265699863433838, 3.8533999919891357 ], [ 6.868130207061768, 1.2572100162506104, 0.847350001335144 ], [ 6.357500076293945, 6.3271098136901855, 3.835750102996826 ], [ 6.901659965515137, 8.955519676208496, 9.353719711303711 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2629900582782846629410229972139683626752089808367939971645667693709934828031707360621071830461894673050275702431220570407436623384801256267075765847462324
1
VASP
DFT-PBE
null
[ [ 0.2549459934234619, 0.06546200066804886, 1.5579349994659424 ], [ -0.5616670250892639, -3.0221590995788574, -4.073070049285889 ], [ 1.151865005493164, 1.8566529750823975, 0.3917030096054077 ], [ 0.9385430216789246, 1.3312220573425293, -1.0933350324630737 ], [ -2.449052095413208, 5.847663879394531, 2.1051950454711914 ], [ -2.048779010772705, 0.5366560220718384, 0.8805969953536987 ], [ -0.6855670213699341, 0.615526020526886, 1.0932979583740234 ], [ 0.24950599670410156, 1.6520229578018188, -0.46199798583984375 ], [ 0.5375530123710632, 0.3495120108127594, -2.296359062194824 ], [ -1.1167500019073486, 0.5241649746894836, 2.977933883666992 ], [ 2.430845022201538, -1.3501490354537964, 0.5931689739227295 ], [ 1.4190260171890259, -2.349184989929199, 0.4173800051212311 ], [ 0.048243001103401184, -1.560487985610962, -1.046576976776123 ], [ 1.1196999549865723, 1.197005033493042, -2.9679620265960693 ], [ 0.6018030047416687, 4.4001641273498535, 0.149959996342659 ], [ -5.499574184417725, 7.232767105102539, -0.3418700098991394 ], [ 0.45423001050949097, 0.03574800118803978, 1.8292549848556519 ], [ 1.50211501121521, 0.6085519790649414, -0.9654780030250549 ], [ -3.0736300945281982, 2.4578568935394287, -2.338686943054199 ], [ -0.47571200132369995, -0.5639610290527344, 0.5991889834403992 ], [ -0.9827960133552551, -2.052915096282959, -0.9111350178718567 ], [ 2.014493942260742, 3.9467720985412598, -2.50872802734375 ], [ -1.146543025970459, -0.009677999652922153, 0.44834399223327637 ], [ -2.283273935317993, -4.6248321533203125, 0.9074580073356628 ], [ -0.2115669995546341, -0.2387859970331192, -1.686607003211975 ], [ 0.9267060160636902, 3.102583885192871, -2.4005379676818848 ], [ -3.4815750122070312, -0.5161849856376648, -0.5010480284690857 ], [ 2.2325520515441895, -3.0733749866485596, -3.0998549461364746 ], [ -2.4619250297546387, -1.2451109886169434, 0.8328930139541626 ], [ 0.8246530294418335, -2.3575589656829834, -0.6627939939498901 ], [ -1.04038405418396, 0.02820800058543682, 0.29057401418685913 ], [ 5.593002796173096, -1.3891630172729492, 0.38197100162506104 ], [ -0.6234679818153381, 0.2678470015525818, 0.8695840239524841 ], [ -0.3129290044307709, -2.969878911972046, 2.1618080139160156 ], [ 2.1263420581817627, -1.4414180517196655, -0.4146359860897064 ], [ -1.7846360206604004, 0.6743379831314087, 0.2570689916610718 ], [ 2.2065649032592773, -2.377163887023926, 0.806128978729248 ], [ 6.6428937911987305, -5.330389022827148, 1.2079299688339233 ], [ -0.9216409921646118, 0.8851630091667175, 1.469668984413147 ], [ -1.3534330129623413, -0.1116119995713234, -2.9021239280700684 ], [ -5.0181450843811035, -1.5610710382461548, -2.6031620502471924 ], [ 1.5560460090637207, 0.027600999921560287, 0.5306249856948853 ], [ 2.1838788986206055, -1.7506760358810425, -0.4843069911003113 ], [ -2.157278060913086, -1.9000860452651978, 2.7164130210876465 ], [ 1.4488439559936523, 0.9703580141067505, 1.2262489795684814 ], [ -0.18345500528812408, -0.6707590222358704, -0.7743819952011108 ], [ -1.4771219491958618, 0.47088301181793213, 0.7007690072059631 ], [ 0.23252999782562256, -0.2987790107727051, -0.9693750143051147 ], [ -0.9841780066490173, -1.802927017211914, 0.44800299406051636 ], [ 0.6295179724693298, 4.060025215148926, 2.299484968185425 ], [ 0.8446279764175415, -0.6633399724960327, -0.23911499977111816 ], [ 1.2118940353393555, -0.55172199010849, 0.683197021484375 ], [ 0.595878005027771, 0.1432570070028305, -2.4532370567321777 ], [ -1.4297419786453247, 1.7535909414291382, 1.1476529836654663 ], [ -0.042337000370025635, 0.9690089821815491, 0.8956080079078674 ], [ -1.870643973350525, -2.536616086959839, 1.9899400472640991 ], [ 0.2724440097808838, -0.21135500073432922, 0.6061270236968994 ], [ -0.19541700184345245, -1.3458839654922485, -0.6330080032348633 ], [ 0.9966390132904053, -0.0014619999565184116, -1.6611809730529785 ], [ -1.1364179849624634, -0.7451580166816711, 1.9734139442443848 ], [ 2.9347240924835205, 0.49911099672317505, 2.9631199836730957 ], [ -0.6286420226097107, 0.04845099896192551, 1.2308499813079834 ], [ -1.0023579597473145, 0.18215399980545044, 0.7545329928398132 ], [ 0.5061339735984802, -0.04123299941420555, -1.8667750358581543 ], [ 1.1175930500030518, 0.47478601336479187, 0.6131700277328491 ], [ 1.7527999877929688, -2.2067599296569824, 1.4611010551452637 ], [ -1.3235269784927368, -2.383384943008423, 2.289228916168213 ], [ 0.08761099725961685, 1.0999200344085693, -0.9129199981689453 ], [ -0.9856060147285461, -0.4558449983596802, -2.3101630210876465 ], [ -1.664222002029419, 1.897974967956543, 1.6385209560394287 ], [ 2.757098913192749, -2.2701799869537354, -0.7111830115318298 ], [ -2.2521109580993652, 2.118906021118164, 0.9538220167160034 ], [ 1.607725977897644, 0.7151380181312561, -2.061321973800659 ], [ -1.3818780183792114, -2.8491621017456055, -0.580814003944397 ], [ 0.47318199276924133, 1.742035984992981, 3.6538610458374023 ], [ 1.8120989799499512, 0.4839229881763458, -1.8862279653549194 ], [ 1.8619229793548584, -0.8155279755592346, 0.12423299998044968 ], [ 0.38291600346565247, 0.5547369718551636, -1.3478050231933594 ], [ -3.99495792388916, 1.6468520164489746, -2.8935999870300293 ], [ 2.871603012084961, 0.9131240248680115, 0.21968300640583038 ], [ 0.5809749960899353, 0.8309109807014465, -0.3526029884815216 ], [ -1.8513280153274536, -0.3780420124530792, -0.4555490016937256 ], [ -2.5414390563964844, 0.0060789999552071095, 2.496856927871704 ], [ -0.9230089783668518, 1.572888970375061, -1.4236969947814941 ], [ -1.2727700471878052, 0.6868379712104797, -0.7746340036392212 ], [ 2.141956090927124, -1.5874650478363037, -2.3497109413146973 ], [ -1.4912569522857666, -1.3881479501724243, 0.7389270067214966 ], [ 2.264704942703247, 0.6877179741859436, 2.094388961791992 ], [ -0.2515999972820282, 0.17847299575805664, 0.6136239767074585 ], [ -0.1916009932756424, 1.117244005203247, 1.2120009660720825 ], [ 0.661175012588501, -1.372007966041565, 0.8456029891967773 ], [ -0.010995999909937382, 1.3740710020065308, -0.570967972278595 ], [ -1.9162650108337402, 1.1578949689865112, -0.8928700089454651 ], [ 2.4914169311523438, 1.4233900308609009, 2.4912500381469727 ], [ 0.3563530147075653, -0.5123670101165771, -0.4618760049343109 ], [ 0.7833279967308044, -0.5392680168151855, -1.498013973236084 ] ]
null
[ [ -25.40432357788086, -8.680781364440918, 21.1992130279541 ], [ -8.680781364440918, -12.434435844421387, -9.713912963867188 ], [ 21.1992130279541, -9.713912963867188, -30.161073684692383 ] ]
true
null
null
-927.51062
null
2.755132
9.092586
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
MD_6206330277285791203846415
2024-08-16T14:14:28
7877732388323021204373434344695772985039387225257238593060325306469649677694349208735179609497655750302960859523023370104180191621145383753200319953591926
PO_7877732388323021204373434
null
null
null
[ "sys.007_set.000_3003" ]
[ "DS_qgi1kbtdzwmm_0" ]
2023-12-02T02:53:06
10001184902187171352148643907606915067879266043800270970863578026799967134588151814279752938988652839993689782320372172011170091612017087775183549115919192
CO_1000118490218717135214864
HfO2_DPGEN_PRB_2021
[ "Jing Wu", "Yuzhi Zhang", "Linfeng Zhang", "Shi Liu" ]
Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs, including transition barriers between different phases.
[ "Hf", "O" ]
2
28,562
28,564
2,741,376
0
28,562
0
28,562
0
28,562
-933.968798
219.985865
0
2023-12-01T21:57:45
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.3333333333333333, 0.6666666666666666 ]
LGPL-3.0-only
{'source-publication': 'https://doi.org/10.1103/PhysRevB.103.024108', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen', 'other': None}
10.60732/9fbd0fcb
7799736414165241621625261964783760186188150246579514782859771629890475850106172573001873696218774241421388409588991957526755072560548966338654103573772036
DS_qgi1kbtdzwmm_0
HfO2_DPGEN_PRB_2021__Wu-Zhang-Zhang-Liu__DS_qgi1kbtdzwmm_0
Hf32O64
HfO2
A2B
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
2
96
[ [ 9.811783790588379, 0, 0 ], [ -0.024717461317777634, 10.559013366699219, 0 ], [ -0.11549636721611023, -0.2815266251564026, 10.036604881286621 ] ]
[ [ 2.092750072479248, 2.680269956588745, 4.926080226898193 ], [ 2.103800058364868, 2.340280055999756, 9.91759967803955 ], [ 2.29052996635437, 7.6186699867248535, 4.950139999389648 ], [ 2.3768599033355713, 7.599339962005615, 0.09414000064134598 ], [ 7.08459997177124, 2.516400098800659, 4.851459980010986 ], [ 7.101309776306152, 2.078550100326538, 9.940890312194824 ], [ 6.849219799041748, 8.055179595947266, 4.87706995010376 ], [ 7.201459884643555, 7.775599956512451, 0.21107999980449677 ], [ 0.14050999283790588, 2.2302000522613525, 2.6166698932647705 ], [ 9.6460599899292, 1.93572998046875, 7.522510051727295 ], [ 9.613069534301758, 7.392859935760498, 2.692539930343628 ], [ -0.08992999792098999, 7.419449806213379, 7.573999881744385 ], [ 4.536159992218018, 2.6567599773406982, 2.0614800453186035 ], [ 4.675980091094971, 2.156130075454712, 7.259200096130371 ], [ 4.7542500495910645, 7.366559982299805, 2.479029893875122 ], [ 5.114779949188232, 7.636590003967285, 7.438650131225586 ], [ 2.1226999759674072, 4.8798298835754395, 2.286449909210205 ], [ 2.3060500621795654, 4.946829795837402, 7.546209812164307 ], [ 2.1524999141693115, 10.122810363769531, 2.2357900142669678 ], [ 2.205209970474243, 9.839329719543457, 7.189169883728027 ], [ 7.24576997756958, 4.912399768829346, 2.568959951400757 ], [ 7.306859970092773, 4.66540002822876, 7.65064001083374 ], [ 7.097929954528809, 10.234210014343262, 2.5983200073242188 ], [ 7.017230033874512, 9.927260398864746, 7.604519844055176 ], [ 0.13457000255584717, 10.475810050964355, 0.11125999689102173 ], [ 9.664560317993164, -0.12206000089645386, 4.9745402336120605 ], [ 9.583959579467773, 4.924300193786621, 9.995880126953125 ], [ 0.03376999869942665, 5.262159824371338, 5.1515398025512695 ], [ 4.79502010345459, 10.438039779663086, 0.007280000019818544 ], [ 4.7641801834106445, 0.03652999922633171, 4.7504801750183105 ], [ 4.949580192565918, 4.9847798347473145, 9.846500396728516 ], [ 5.077250003814697, 5.278570175170898, 5.010809898376465 ], [ 3.166330099105835, 3.35014009475708, 2.7996199131011963 ], [ 3.0383400917053223, 2.887540102005005, 8.169349670410156 ], [ 2.9306700229644775, 8.033069610595703, 2.2972800731658936 ], [ 3.234999895095825, 8.293660163879395, 7.734129905700684 ], [ 8.372730255126953, 2.8127501010894775, 1.7661000490188599 ], [ 7.781869888305664, 2.81643009185791, 6.9519500732421875 ], [ 7.807149887084961, 8.091679573059082, 2.141119956970215 ], [ 7.618710041046143, 8.251310348510742, 6.645100116729736 ], [ 3.799149990081787, 1.7124899625778198, 5.2513298988342285 ], [ 3.846450090408325, 1.511780023574829, 0.2902800142765045 ], [ 4.209569931030273, 7.27092981338501, 5.488729953765869 ], [ 4.189050197601318, 6.962890148162842, 0.18220999836921692 ], [ 9.136130332946777, 1.7622499465942383, 4.736999988555908 ], [ 8.82938003540039, 1.1230000257492065, 9.153909683227539 ], [ 8.833629608154297, 7.060649871826172, 4.553309917449951 ], [ 8.657919883728027, 6.622189998626709, 9.481189727783203 ], [ 3.322190046310425, 4.060850143432617, 5.76386022567749 ], [ 3.170259952545166, 4.499750137329102, 0.40501999855041504 ], [ 3.067349910736084, 9.598609924316406, 5.02947998046875 ], [ 2.899509906768799, 9.678079605102539, 0.574400007724762 ], [ 8.323380470275879, 4.500919818878174, 4.184869766235352 ], [ 7.779630184173584, 4.034639835357666, 9.412690162658691 ], [ 7.517429828643799, 9.913809776306152, 4.421000003814697 ], [ 8.232419967651367, 9.220080375671387, 9.224849700927734 ], [ 3.867539882659912, 0.594789981842041, 2.8129398822784424 ], [ 3.754770040512085, 0.44878000020980835, 7.660099983215332 ], [ 3.9545300006866455, 5.421909809112549, 3.025899887084961 ], [ 4.028090000152588, 5.60768985748291, 7.946239948272705 ], [ 8.953949928283691, 0.16562999784946442, 2.2021100521087646 ], [ 8.726449966430664, 10.34080982208252, 6.667850017547607 ], [ 8.834230422973633, 5.5902099609375, 1.761579990386963 ], [ 8.782930374145508, 5.767350196838379, 6.9681901931762695 ], [ 1.2912399768829346, 0.989329993724823, 3.692689895629883 ], [ 1.2648199796676636, 0.7962700128555298, 8.784500122070312 ], [ 1.2738399505615234, 6.335999965667725, 3.9133200645446777 ], [ 1.1491899490356445, 5.97199010848999, 8.894519805908203 ], [ 6.258230209350586, 1.2596999406814575, 3.4871199131011963 ], [ 6.054649829864502, 0.8812699913978577, 8.78145980834961 ], [ 6.505159854888916, 6.158090114593506, 3.7732300758361816 ], [ 6.291600227355957, 6.285679817199707, 8.895489692687988 ], [ 0.9218599796295166, 3.5340399742126465, 1.1060199737548828 ], [ 0.6499500274658203, 3.6061298847198486, 6.162149906158447 ], [ 0.8759300112724304, 8.93871021270752, 1.2013200521469116 ], [ 0.7872499823570251, 8.672300338745117, 6.0334601402282715 ], [ 6.016679763793945, 3.8471100330352783, 1.1256599426269531 ], [ 5.792840003967285, 3.8287301063537598, 6.069789886474609 ], [ 5.720379829406738, 9.017230033874512, 1.2450400590896606 ], [ 5.605020046234131, 9.124159812927246, 5.964600086212158 ], [ 1.474020004272461, 1.1324299573898315, 1.1914900541305542 ], [ 1.4688800573349, 0.9803599715232849, 6.1712799072265625 ], [ 1.2357100248336792, 6.400720119476318, 1.0947999954223633 ], [ 1.3173600435256958, 6.3867998123168945, 6.3471198081970215 ], [ 6.433810234069824, 1.12663996219635, 1.0539100170135498 ], [ 6.123680114746094, 0.9631400108337402, 6.235519886016846 ], [ 6.0904998779296875, 6.234580039978027, 1.3876899480819702 ], [ 6.320189952850342, 6.184959888458252, 6.146870136260986 ], [ 0.9548500180244446, 3.939610004425049, 3.5292301177978516 ], [ 0.5430899858474731, 3.4827499389648438, 8.733619689941406 ], [ 0.6704400181770325, 8.772069931030273, 3.7404398918151855 ], [ 1.0743199586868286, 8.670370101928711, 8.618439674377441 ], [ 5.574160099029541, 3.6138100624084473, 3.6021900177001953 ], [ 5.574029922485352, 3.08735990524292, 8.802860260009766 ], [ 5.391479969024658, 8.959699630737305, 3.5804998874664307 ], [ 5.776569843292236, 8.770890235900879, 9.058449745178223 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11045268334913325507981461268864127926544225088890276924717476816855110869799853784134866651474311716130486133033268278192586443604443638106998370086112734
1
VASP
DFT-PBE
null
[ [ 0.5363709926605225, -1.9364880323410034, 1.1195449829101562 ], [ 0.10272900015115738, -0.5054320096969604, -2.8394269943237305 ], [ -0.18652799725532532, 3.6593809127807617, 0.1822880059480667 ], [ -1.2968080043792725, 4.716278076171875, -0.5556830167770386 ], [ -0.6924610137939453, 0.18136000633239746, 1.249763011932373 ], [ 0.6928439736366272, 2.9825549125671387, -0.5887420177459717 ], [ 2.1318070888519287, -3.74318790435791, -1.8565510511398315 ], [ -0.8718199729919434, 2.3377020359039307, 0.1847500056028366 ], [ -0.632535994052887, -0.2816320061683655, -1.37391996383667 ], [ 1.6012749671936035, 0.08910199999809265, -1.4307969808578491 ], [ 0.6865389943122864, 1.088587999343872, -0.9016770124435425 ], [ -1.242920994758606, 1.9197280406951904, -0.003746999893337488 ], [ 9.29367446899414, -6.136320114135742, -2.031883955001831 ], [ 0.5274149775505066, -0.281127005815506, 0.03750300034880638 ], [ 0.7483170032501221, 0.15130700170993805, -1.2879019975662231 ], [ -1.1142640113830566, -3.0935490131378174, -0.7703850269317627 ], [ 0.6565759778022766, 3.606369972229004, -0.7170730233192444 ], [ -0.28524500131607056, -4.526337146759033, -0.6847379803657532 ], [ 0.9224050045013428, -0.31744998693466187, 6.634678840637207 ], [ -0.9161019921302795, 2.8007400035858154, 1.0020920038223267 ], [ -1.9658360481262207, -4.228133201599121, -2.5517630577087402 ], [ -2.999053955078125, -0.03490399941802025, -2.7074100971221924 ], [ -2.212057113647461, -0.0790029987692833, -4.464461803436279 ], [ 0.6230390071868896, 2.886133909225464, -0.2935290038585663 ], [ -0.306071013212204, -1.2904210090637207, -2.710094928741455 ], [ 1.7479870319366455, -2.023710012435913, -2.066188097000122 ], [ -0.12221299856901169, -1.507246971130371, 0.1661369949579239 ], [ -1.8967080116271973, -0.2626579999923706, -1.0519800186157227 ], [ 0.9912239909172058, 0.6273090243339539, 0.8767979741096497 ], [ 0.058699000626802444, 1.3065500259399414, -0.5958489775657654 ], [ 0.6046159863471985, -2.9947280883789062, 0.23448799550533295 ], [ -3.2480900287628174, -1.890854001045227, -2.063697099685669 ], [ -6.66658878326416, -1.101591944694519, 4.236742973327637 ], [ -1.3436059951782227, 1.883160948753357, -0.7737749814987183 ], [ 0.23636500537395477, -0.5288609862327576, 1.5589849948883057 ], [ 2.403007984161377, -1.959102988243103, 0.39146101474761963 ], [ -2.273358106613159, 0.724261999130249, -0.2372570037841797 ], [ 2.3233959674835205, -0.1807049959897995, 0.25060200691223145 ], [ 0.956745982170105, 0.839352011680603, 0.6972219944000244 ], [ 1.7942609786987305, -1.4768229722976685, 3.387885093688965 ], [ 0.454912006855011, 0.38534098863601685, 0.4092569947242737 ], [ -0.2110310047864914, 3.4391069412231445, 1.2413220405578613 ], [ -1.1472439765930176, -2.7223780155181885, -1.3044780492782593 ], [ -1.1270580291748047, 1.9712070226669312, 1.4526400566101074 ], [ -2.847054958343506, 2.0183420181274414, -0.81044602394104 ], [ -2.7509210109710693, 1.6821039915084839, 0.7304210066795349 ], [ -0.9423050284385681, -0.04504600167274475, -0.24251499772071838 ], [ 1.3887109756469727, 0.6429550051689148, -0.9286069869995117 ], [ -1.2526119947433472, 2.458836078643799, -0.14633700251579285 ], [ 0.8198879957199097, -0.5251200199127197, 0.4654810130596161 ], [ -1.5858910083770752, -1.178629994392395, 0.9075679779052734 ], [ 4.063891887664795, -0.42304399609565735, -4.968419075012207 ], [ -1.3544490337371826, -2.9667410850524902, 1.438073992729187 ], [ 1.7904540300369263, 0.8186590075492859, 0.8369079828262329 ], [ 3.133955955505371, -0.7859939932823181, 1.9532109498977661 ], [ -0.46062299609184265, -0.8539450168609619, 0.6969649791717529 ], [ 0.6832119822502136, 0.13729900121688843, -0.6022459864616394 ], [ 0.5626339912414551, -1.7423160076141357, 0.4632039964199066 ], [ 0.060858000069856644, 3.964538097381592, 0.5434169769287109 ], [ 0.8102539777755737, 0.7657849788665771, -0.1723330020904541 ], [ 1.5103399753570557, 0.9981060028076172, -1.1580710411071777 ], [ 0.8237339854240417, 2.9027340412139893, 2.16200590133667 ], [ 1.2505309581756592, 0.8402190208435059, 0.13363799452781677 ], [ 0.40855199098587036, -1.8396899700164795, -0.33555999398231506 ], [ 1.3936469554901123, -0.7261989712715149, 0.2480670064687729 ], [ 0.20158900320529938, -1.0282089710235596, -1.245270013809204 ], [ 0.5890259742736816, -2.2731449604034424, -2.8508570194244385 ], [ 1.3668550252914429, 1.2261110544204712, -2.498613119125366 ], [ -0.26965901255607605, 0.1914210021495819, 1.4602320194244385 ], [ -0.6224370002746582, -3.141472101211548, -2.2298200130462646 ], [ -2.886673927307129, 3.768735885620117, 1.284870982170105 ], [ -0.8985639810562134, -1.42705500125885, -2.4613308906555176 ], [ -0.22610299289226532, 1.514417052268982, 1.1372510194778442 ], [ 1.1041059494018555, 0.002001000102609396, 0.573078989982605 ], [ -3.091334104537964, -1.8109519481658936, -0.5387920141220093 ], [ 0.3941900134086609, 0.5251650214195251, 1.6426620483398438 ], [ -0.8348489999771118, -0.37811601161956787, 0.021550999954342842 ], [ 1.7099950313568115, -2.242964029312134, 1.7420339584350586 ], [ -0.23369599878787994, 0.744704008102417, 0.8272929787635803 ], [ -1.1683109998703003, 0.6549779772758484, 4.4987897872924805 ], [ -1.9004520177841187, 0.8369449973106384, 0.793690025806427 ], [ -2.4283699989318848, 0.6944379806518555, 0.4430469870567322 ], [ -0.6896119713783264, -1.2462860345840454, 3.299129009246826 ], [ 1.7346429824829102, -0.4757100045681, 1.3020360469818115 ], [ -2.1941630840301514, -3.6934030055999756, 2.7976369857788086 ], [ 0.49213099479675293, 0.6401600241661072, -1.6385560035705566 ], [ 0.9984779953956604, 0.7643659710884094, -1.377403974533081 ], [ 0.5301179885864258, 1.8701889514923096, 3.0158851146698 ], [ -1.1286100149154663, -1.4992140531539917, 2.7447919845581055 ], [ 0.3320319950580597, -0.41941899061203003, -1.0018099546432495 ], [ 1.5628420114517212, 2.9221599102020264, -0.42541399598121643 ], [ -0.695572018623352, 0.43688100576400757, 1.487771987915039 ], [ 2.4226629734039307, 0.5681139826774597, 1.2603219747543335 ], [ 0.1864050030708313, 3.4796268939971924, -0.5048459768295288 ], [ 0.565883994102478, -1.1350200176239014, 0.11654900014400482 ], [ 0.23403500020503998, -0.7051950097084045, -4.341489791870117 ] ]
null
[ [ 111.93688201904297, -6.4586405754089355, 0.6398600935935974 ], [ -6.4586405754089355, 74.10832214355469, 16.691242218017578 ], [ 0.6398600935935974, 16.691242218017578, 103.52239990234375 ] ]
true
null
null
-943.025024
null
2.894863
11.320573
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
MD_6206330277285791203846415
2024-08-16T14:12:36
7794126414850017699745262211730503058954658435020691151250315219102351687121993961477568555838668424366261685787168042369882786091733885167366297341705378
PO_7794126414850017699745262
null
null
null
[ "sys.001_set.000_577" ]
[ "DS_qgi1kbtdzwmm_0" ]
2023-12-02T02:53:06
10001221491202708911890803461925749587065259181423602667858668386250325665684652877999301364236489395813163761424816913090065867907980347870243579171511266
CO_1000122149120270891189080
HfO2_DPGEN_PRB_2021
[ "Jing Wu", "Yuzhi Zhang", "Linfeng Zhang", "Shi Liu" ]
Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs, including transition barriers between different phases.
[ "Hf", "O" ]
2
28,562
28,564
2,741,376
0
28,562
0
28,562
0
28,562
-933.968798
219.985865
0
2023-12-01T21:57:45
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.3333333333333333, 0.6666666666666666 ]
LGPL-3.0-only
{'source-publication': 'https://doi.org/10.1103/PhysRevB.103.024108', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen', 'other': None}
10.60732/9fbd0fcb
7799736414165241621625261964783760186188150246579514782859771629890475850106172573001873696218774241421388409588991957526755072560548966338654103573772036
DS_qgi1kbtdzwmm_0
HfO2_DPGEN_PRB_2021__Wu-Zhang-Zhang-Liu__DS_qgi1kbtdzwmm_0
Hf32O64
HfO2
A2B
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
2
96
[ [ 9.354761123657227, 0, 0 ], [ 0.10259058326482773, 9.558752059936523, 0 ], [ 0.04230416938662529, 0.04385119676589966, 10.477991104125977 ] ]
[ [ 2.5891900062561035, 5.032660007476807, 2.545419931411743 ], [ 2.8416500091552734, 4.830550193786621, 7.770689964294434 ], [ 2.425960063934326, 0.19869999587535858, 2.75750994682312 ], [ 2.52413010597229, 9.423139572143555, 8.069169998168945 ], [ 9.200559616088867, 2.5756399631500244, 2.0730700492858887 ], [ 0.1816900074481964, 2.5980799198150635, 7.512330055236816 ], [ 9.316120147705078, 7.072329998016357, 2.292520046234131 ], [ 9.395660400390625, 7.229589939117432, 7.4458699226379395 ], [ 7.293799877166748, 2.207710027694702, 4.9026899337768555 ], [ 7.180480003356934, 2.2821500301361084, 9.94989013671875 ], [ 7.430140018463135, 7.142730236053467, 5.035860061645508 ], [ 7.536349773406982, 7.166230201721191, 10.080120086669922 ], [ 4.6602702140808105, 4.533840179443359, 5.047699928283691 ], [ 4.775559902191162, 4.662919998168945, 10.415559768676758 ], [ 4.615900039672852, 0.026009999215602875, 5.398660182952881 ], [ 4.82004976272583, 9.322270393371582, 0.01583999954164028 ], [ 4.625820159912109, 2.239190101623535, 2.3523199558258057 ], [ 4.696660041809082, 2.478250026702881, 7.4260101318359375 ], [ 4.893939971923828, 7.245790004730225, 2.272900104522705 ], [ 4.96658992767334, 7.281300067901611, 7.5204901695251465 ], [ 7.082910060882568, 4.795760154724121, 2.61080002784729 ], [ 7.465439796447754, 4.871600151062012, 7.747889995574951 ], [ 7.243130207061768, 0.09543000161647797, 2.6463499069213867 ], [ 7.402379989624023, 0.12364000082015991, 7.834980010986328 ], [ 9.330389976501465, 4.717199802398682, 5.041560173034668 ], [ 9.340189933776855, 4.739290237426758, 0.0264699999243021 ], [ 0.2672399878501892, 9.549659729003906, 5.224480152130127 ], [ 9.132740020751953, 0.014650000259280205, 0.10446999967098236 ], [ 2.4791200160980225, 2.3369300365448, 4.87007999420166 ], [ 2.536750078201294, 2.4409899711608887, 10.185660362243652 ], [ 2.655369997024536, 7.035309791564941, 4.958869934082031 ], [ 2.5789899826049805, 7.202209949493408, 10.078410148620605 ], [ 7.614150047302246, 3.761770009994507, 0.9412299990653992 ], [ 8.028450012207031, 3.655050039291382, 6.48429012298584 ], [ 8.049819946289062, 8.318670272827148, 1.1866899728775024 ], [ 8.138890266418457, 8.467690467834473, 6.400420188903809 ], [ 3.5839200019836426, 1.2636200189590454, 3.773710012435913 ], [ 3.7640199661254883, 1.0660899877548218, 9.062219619750977 ], [ 4.007030010223389, 6.010340213775635, 3.627890110015869 ], [ 4.198629856109619, 5.931620121002197, 8.914170265197754 ], [ 3.6809298992156982, 3.628269910812378, 3.4851698875427246 ], [ 3.742029905319214, 3.415440082550049, 8.923930168151855 ], [ 4.002260208129883, 8.435700416564941, 3.6794800758361816 ], [ 3.938920021057129, 8.262419700622559, 9.031200408935547 ], [ 8.046870231628418, 1.3182300329208374, 0.9289199709892273 ], [ 8.150289535522461, 1.19336998462677, 6.237870216369629 ], [ 7.934460163116455, 6.0759100914001465, 1.2977999448776245 ], [ 8.119759559631348, 5.946499824523926, 6.261209964752197 ], [ 8.43733024597168, 3.5859100818634033, 3.681230068206787 ], [ 8.643810272216797, 3.7039101123809814, 8.958450317382812 ], [ 8.746560096740723, 8.595680236816406, 3.7330899238586426 ], [ 9.028909683227539, 8.410889625549316, 9.104000091552734 ], [ 3.3005800247192383, 1.1381299495697021, 1.0762699842453003 ], [ 3.5341899394989014, 1.2511299848556519, 6.420289993286133 ], [ 3.5434799194335938, 5.8617401123046875, 0.9686800241470337 ], [ 3.689039945602417, 5.909599781036377, 6.345779895782471 ], [ 1.7650500535964966, 2.136850118637085, 2.981679916381836 ], [ 1.9998400211334229, 2.215859889984131, 8.10359001159668 ], [ 1.793220043182373, 7.426640033721924, 3.34512996673584 ], [ 1.7679699659347534, 7.188360214233398, 8.163390159606934 ], [ 5.471749782562256, 0.26172998547554016, 1.9150199890136719 ], [ 5.690839767456055, 9.319540023803711, 7.051849842071533 ], [ 5.54695987701416, 5.067180156707764, 1.831380009651184 ], [ 5.482940196990967, 4.477970123291016, 6.960060119628906 ], [ 6.481800079345703, 0.23649999499320984, 4.494649887084961 ], [ 6.52455997467041, 0.19771000742912292, 9.786669731140137 ], [ 6.595049858093262, 5.270299911499023, 4.652740001678467 ], [ 6.38778018951416, 4.537559986114502, 9.605050086975098 ], [ 5.383959770202637, 2.5725901126861572, 0.3216800093650818 ], [ 5.350759983062744, 2.499389886856079, 5.397950172424316 ], [ 5.537909984588623, 7.071609973907471, 0.12043000012636185 ], [ 5.536789894104004, 7.637770175933838, 5.407440185546875 ], [ 8.739119529724121, 1.259619951248169, 3.4980900287628174 ], [ 8.926139831542969, 1.2058700323104858, 8.96448040008545 ], [ 8.694840431213379, 5.806600093841553, 3.6304800510406494 ], [ 8.82820987701416, 5.830520153045654, 8.982580184936523 ], [ 6.373129844665527, 2.598170042037964, 3.2045199871063232 ], [ 6.524700164794922, 2.009500026702881, 8.110030174255371 ], [ 6.693540096282959, 7.38640022277832, 3.058069944381714 ], [ 6.6917500495910645, 6.838900089263916, 8.146209716796875 ], [ 0.7649499773979187, 2.2957499027252197, 0.16288000345230103 ], [ 0.685920000076294, 2.0518200397491455, 5.540800094604492 ], [ 0.8403099775314331, 6.524899959564209, 0.6906200051307678 ], [ 0.7245000004768372, 6.936820030212402, 5.444620132446289 ], [ 1.9113600254058838, 4.473840236663818, 4.558340072631836 ], [ 2.023780107498169, 4.817379951477051, 9.743370056152344 ], [ 2.207050085067749, 9.569829940795898, 4.851459980010986 ], [ 1.9708800315856934, 9.440699577331543, 10.035269737243652 ], [ 0.6396300196647644, 4.416240215301514, 1.9831500053405762 ], [ 1.0238499641418457, 4.758510112762451, 7.119269847869873 ], [ 0.5724400281906128, 9.269800186157227, 2.0302600860595703 ], [ 0.9817799925804138, 9.157930374145508, 6.895709991455078 ], [ 3.2013399600982666, 3.463479995727539, 1.2381800413131714 ], [ 3.251430034637451, 3.755120038986206, 6.203859806060791 ], [ 3.53695011138916, 8.293069839477539, 1.2641899585723877 ], [ 3.5876100063323975, 8.356840133666992, 6.724890232086182 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10554240678723281117154072307557443320458246832263922220651178315847922431818652040071608013768498322010556559703827451992560206208542439258737911036892962
1
VASP
DFT-PBE
null
[ [ -1.1681050062179565, -2.9409339427948, -1.9022459983825684 ], [ -1.3384000062942505, 0.773626983165741, 2.8009939193725586 ], [ -2.80505108833313, -6.028273105621338, -4.073660850524902 ], [ 0.982899010181427, 2.7426490783691406, -0.5934749841690063 ], [ 2.3974831104278564, -1.245082974433899, 1.661355972290039 ], [ 1.0250669717788696, -1.2452889680862427, 0.24310900270938873 ], [ 1.0281059741973877, 5.200761795043945, 3.1579949855804443 ], [ 0.7668499946594238, -1.5723559856414795, -1.3780649900436401 ], [ -0.48994898796081543, 2.346384048461914, -1.14130699634552 ], [ -1.251189947128296, 4.824627876281738, 0.4797520041465759 ], [ -3.451854944229126, 4.187914848327637, -6.11737585067749 ], [ -2.5623691082000732, -0.6737729907035828, 0.9974030256271362 ], [ 2.9212229251861572, 2.1594460010528564, 0.13868199288845062 ], [ -3.136596918106079, -0.9688559770584106, 1.1684099435806274 ], [ 0.29369500279426575, -2.3614659309387207, -4.9604949951171875 ], [ -3.2461280822753906, 2.5942399501800537, -0.11224000155925751 ], [ -0.4712600111961365, 1.0112730264663696, -3.554295063018799 ], [ 0.059241000562906265, -0.21165600419044495, 1.3014450073242188 ], [ -0.004044000059366226, -1.4275790452957153, 0.15127700567245483 ], [ -1.9575419425964355, -1.871330976486206, -1.4209140539169312 ], [ 5.091554164886475, -0.5151730179786682, 3.777880907058716 ], [ -5.8248138427734375, -0.18558000028133392, 4.104724884033203 ], [ 2.142754077911377, -1.357738971710205, 1.0514450073242188 ], [ -0.962011992931366, 0.5704699754714966, -0.22874100506305695 ], [ 2.5334041118621826, -0.5043299794197083, 3.0322179794311523 ], [ 2.432373046875, -1.681717038154602, 1.4556310176849365 ], [ -0.9187790155410767, 1.3650939464569092, -3.4108519554138184 ], [ 6.512816905975342, -0.3648439943790436, 1.2491049766540527 ], [ -0.9056450128555298, 2.5247020721435547, 1.7340019941329956 ], [ 4.90846586227417, -1.535040020942688, -1.5138030052185059 ], [ 2.0149741172790527, 3.3819050788879395, 1.9607629776000977 ], [ 0.54544997215271, -2.5550029277801514, 1.8872430324554443 ], [ 3.16034197807312, -2.2792210578918457, 0.4818339943885803 ], [ 1.3511810302734375, -3.5508370399475098, -4.613377094268799 ], [ -1.5198860168457031, 0.44650799036026, -2.2131259441375732 ], [ -0.559669017791748, -1.2723259925842285, 0.004102000035345554 ], [ 7.933769226074219, -0.24806199967861176, 0.7224349975585938 ], [ 3.0811591148376465, -0.04549099877476692, 0.14372499287128448 ], [ -0.47281399369239807, -0.2065490037202835, 1.5586520433425903 ], [ -1.3105380535125732, 0.5694860219955444, -0.5273709893226624 ], [ 2.3034191131591797, -0.5311040282249451, 1.3918700218200684 ], [ 3.4033889770507812, 2.485563039779663, -0.4495370090007782 ], [ 0.2735689878463745, 0.3465859889984131, 0.9475259780883789 ], [ 1.1929579973220825, 0.1121160015463829, 0.4047029912471771 ], [ -2.712265968322754, 0.48401400446891785, 3.765800952911377 ], [ 0.04506999999284744, -1.3627140522003174, 4.368605136871338 ], [ -0.6281989812850952, -1.9972809553146362, -3.3372139930725098 ], [ 2.397818088531494, -0.7641990184783936, 3.082521915435791 ], [ 0.2483769953250885, -1.6204450130462646, 1.7763869762420654 ], [ -0.6006240248680115, -3.2287769317626953, -0.19354400038719177 ], [ -1.4550559520721436, -4.5402679443359375, 2.1715710163116455 ], [ -3.317620038986206, -2.435698986053467, -1.767935037612915 ], [ 0.8143740296363831, -1.2101160287857056, 1.0463429689407349 ], [ -2.3064050674438477, 0.6088600158691406, 1.0772329568862915 ], [ -2.3014678955078125, 2.972956895828247, 1.386098027229309 ], [ 0.6017730236053467, 2.7096850872039795, -1.3458640575408936 ], [ -3.626373052597046, 0.22633199393749237, -1.412274956703186 ], [ -2.6359260082244873, -0.4503909945487976, -0.673786997795105 ], [ -1.4702600240707397, -2.1273250579833984, -4.579802989959717 ], [ 3.3269689083099365, -0.4727579951286316, 2.0667641162872314 ], [ -1.0196559429168701, -0.4126879870891571, -0.7689719796180725 ], [ 2.494905948638916, 1.0847179889678955, 3.5887770652770996 ], [ -5.856791973114014, 0.5737130045890808, -2.1244618892669678 ], [ 1.5767699480056763, -0.3776180148124695, 1.7063779830932617 ], [ -0.21036800742149353, 1.2714639902114868, 0.17391300201416016 ], [ 2.3635759353637695, -1.428820013999939, -0.9328650236129761 ], [ -2.4051709175109863, -2.145026922225952, -1.0797430276870728 ], [ 4.465613842010498, 0.5073249936103821, -3.5158910751342773 ], [ -0.39306700229644775, -1.1043579578399658, 1.1200579404830933 ], [ 0.37736499309539795, -0.1378049999475479, 0.692454993724823 ], [ 1.9907540082931519, 2.2672860622406006, 1.1316560506820679 ], [ 0.7674999833106995, -2.187896966934204, 1.6769920587539673 ], [ -1.9080890417099, 0.697521984577179, 1.4686460494995117 ], [ -1.916849970817566, 1.017130970954895, -2.6793510913848877 ], [ -0.3874090015888214, 2.7943530082702637, 0.16483299434185028 ], [ -0.7974460124969482, 4.985902786254883, -0.712602972984314 ], [ -0.756771981716156, 0.5308489799499512, -3.2772109508514404 ], [ -0.07099100202322006, 0.5664610266685486, -1.3397870063781738 ], [ -0.042883001267910004, 0.47674301266670227, -0.5981429815292358 ], [ 3.843168020248413, 1.210787057876587, 1.25388503074646 ], [ -5.462841033935547, 0.973455011844635, 2.892843008041382 ], [ 0.1739639937877655, 1.9103970527648926, 0.4674200117588043 ], [ 2.3525049686431885, 1.8369430303573608, -2.5256459712982178 ], [ 0.349388986825943, 0.04625000059604645, 1.539559006690979 ], [ -2.2998440265655518, 2.322129964828491, -1.2070109844207764 ], [ -2.153891086578369, -0.07213100045919418, 0.2485480010509491 ], [ -1.1985390186309814, -0.8087189793586731, -0.7890200018882751 ], [ -2.095715045928955, -1.9638539552688599, -0.4577000141143799 ], [ 1.5945639610290527, 1.15346097946167, -0.38541901111602783 ], [ -3.003000020980835, -0.9975770115852356, -1.127555012702942 ], [ 3.0843420028686523, 1.0553630590438843, -2.2055470943450928 ], [ -0.004273000173270702, -0.5193089842796326, 3.8806281089782715 ], [ 0.9703570008277893, 2.049345016479492, 0.357138991355896 ], [ 0.2995060086250305, -4.7450690269470215, 0.6846659779548645 ], [ -1.6688660383224487, -0.04149800166487694, -1.062298059463501 ], [ -3.4314939975738525, 0.5551599860191345, -3.4874730110168457 ] ]
null
[ [ 250.85296630859375, -12.842028617858887, 13.778982162475586 ], [ -12.842028617858887, 226.59344482421875, -6.1349196434021 ], [ 13.778982162475586, -6.1349196434021, 216.3046875 ] ]
true
null
null
-930.06366
null
3.497364
8.177788
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
MD_6206330277285791203846415
2024-08-16T15:30:25
3962818939837927692324577132874795192694641281275732367914687399676381390623734366386092442691165854124257367991979107482778618596309340116359825884028205
PO_3962818939837927692324577
null
null
null
[ "sys.001_set.000_1224" ]
[ "DS_qgi1kbtdzwmm_0" ]
2023-12-02T02:53:07
10005830300336753381894893971814460603538034506083709790873534938792911274049257802545732717406182894696231314815093584948026252471936593304579251550209127
CO_1000583030033675338189489
HfO2_DPGEN_PRB_2021
[ "Jing Wu", "Yuzhi Zhang", "Linfeng Zhang", "Shi Liu" ]
Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs, including transition barriers between different phases.
[ "Hf", "O" ]
2
28,562
28,564
2,741,376
0
28,562
0
28,562
0
28,562
-933.968798
219.985865
0
2023-12-01T21:57:45
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.3333333333333333, 0.6666666666666666 ]
LGPL-3.0-only
{'source-publication': 'https://doi.org/10.1103/PhysRevB.103.024108', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen', 'other': None}
10.60732/9fbd0fcb
7799736414165241621625261964783760186188150246579514782859771629890475850106172573001873696218774241421388409588991957526755072560548966338654103573772036
DS_qgi1kbtdzwmm_0
HfO2_DPGEN_PRB_2021__Wu-Zhang-Zhang-Liu__DS_qgi1kbtdzwmm_0
Hf32O64
HfO2
A2B
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
2
96
[ [ 10.020572662353516, 0, 0 ], [ -0.2132793664932251, 10.488818168640137, 0 ], [ 0.16122709214687347, 0.0009338459931313992, 10.82180404663086 ] ]
[ [ 2.7113699913024902, 4.74124002456665, 2.731379985809326 ], [ 2.7725000381469727, 4.689060211181641, 8.196999549865723 ], [ 2.6668701171875, 9.90491008758545, 2.9505300521850586 ], [ 2.5075600147247314, 10.028579711914062, 8.127840042114258 ], [ 9.953439712524414, 3.088670015335083, 2.1430599689483643 ], [ 10.010089874267578, 3.295259952545166, 7.660920143127441 ], [ 9.861080169677734, 8.322790145874023, 2.2360599040985107 ], [ 9.829059600830078, 8.361650466918945, 7.555610179901123 ], [ 7.757430076599121, 2.9461300373077393, 4.992800235748291 ], [ 7.741660118103027, 2.8098299503326416, 10.432209968566895 ], [ 7.517809867858887, 8.309840202331543, 4.8592000007629395 ], [ 7.783430099487305, 8.118709564208984, 10.273810386657715 ], [ 5.172140121459961, 4.765999794006348, 5.456900119781494 ], [ 5.034530162811279, 4.990509986877441, 0.020339999347925186 ], [ 4.817709922790527, 9.907930374145508, 5.484429836273193 ], [ 4.928959846496582, 10.08141040802002, 0.007040000054985285 ], [ 5.079780101776123, 2.200930118560791, 2.320460081100464 ], [ 5.014249801635742, 2.1651599407196045, 7.752029895782471 ], [ 4.735209941864014, 7.381869792938232, 2.3758599758148193 ], [ 4.847360134124756, 7.4436798095703125, 7.72160005569458 ], [ 7.752419948577881, 5.547540187835693, 2.8334500789642334 ], [ 7.573490142822266, 5.587940216064453, 8.053959846496582 ], [ 7.973519802093506, 0.6537299752235413, 2.6839699745178223 ], [ 7.779379844665527, 0.47165000438690186, 7.920899868011475 ], [ 9.917149543762207, 5.768159866333008, 5.398250102996826 ], [ -0.0733100026845932, 5.634510040283203, 0.1307400017976761 ], [ 0.14805999398231506, 0.5968300104141235, 5.485040187835693 ], [ 9.89126968383789, 0.2980700135231018, 0.08652999997138977 ], [ 2.761009931564331, 2.107759952545166, 4.978789806365967 ], [ 2.908989906311035, 2.136430025100708, 10.605509757995605 ], [ 2.649319887161255, 7.4140400886535645, 5.1528000831604 ], [ 2.6099600791931152, 7.364749908447266, 10.42201042175293 ], [ 8.454360008239746, 4.28603982925415, 0.9939600229263306 ], [ 8.559539794921875, 4.315670013427734, 6.669159889221191 ], [ 8.39013957977295, 9.536809921264648, 1.2043299674987793 ], [ 8.474960327148438, 9.45164966583252, 6.4220099449157715 ], [ 4.282340049743652, 0.9006699919700623, 3.71124005317688 ], [ 4.090819835662842, 0.9072700142860413, 9.189109802246094 ], [ 4.248489856719971, 6.181600093841553, 4.083779811859131 ], [ 4.051750183105469, 6.0272297859191895, 9.138179779052734 ], [ 4.189149856567383, 3.4589900970458984, 4.005199909210205 ], [ 4.302430152893066, 3.559340000152588, 9.402379989624023 ], [ 3.9569599628448486, 8.673919677734375, 3.8187599182128906 ], [ 4.1550397872924805, 8.704079627990723, 9.319709777832031 ], [ 8.599200248718262, 1.5409200191497803, 0.9465199708938599 ], [ 8.569000244140625, 1.524459958076477, 6.367300033569336 ], [ 8.552120208740234, 6.718939781188965, 1.240339994430542 ], [ 8.615090370178223, 6.917329788208008, 6.725090026855469 ], [ 9.321049690246582, 4.192249774932861, 3.792649984359741 ], [ 8.930709838867188, 3.9793701171875, 9.316530227661133 ], [ 8.939740180969238, 9.674850463867188, 3.8572299480438232 ], [ 9.166520118713379, 9.408309936523438, 9.31824016571045 ], [ 3.474600076675415, 0.8393999934196472, 1.1962599754333496 ], [ 3.7527101039886475, 1.0233399868011475, 6.472539901733398 ], [ 3.236330032348633, 6.02701997756958, 1.2155699729919434 ], [ 3.412450075149536, 6.326749801635742, 6.7530999183654785 ], [ 1.7379200458526611, 2.9908699989318848, 3.4273900985717773 ], [ 1.913949966430664, 3.000760078430176, 8.818909645080566 ], [ 1.5242700576782227, 8.169989585876465, 3.4581899642944336 ], [ 1.6257799863815308, 8.276410102844238, 8.808110237121582 ], [ 6.225460052490234, 0.4688200056552887, 1.5872100591659546 ], [ 6.1451802253723145, 0.31338998675346375, 7.025360107421875 ], [ 5.930019855499268, 5.652560234069824, 1.6220200061798096 ], [ 5.945119857788086, 5.72445011138916, 7.066619873046875 ], [ 6.395689964294434, 9.91079044342041, 4.095109939575195 ], [ 6.772290229797363, 9.9856595993042, 9.793720245361328 ], [ 6.815639972686768, 4.917449951171875, 4.418489933013916 ], [ 6.866300106048584, 4.952479839324951, 10.003700256347656 ], [ 5.906429767608643, 3.08882999420166, 0.6525700092315674 ], [ 6.186759948730469, 2.9264700412750244, 6.17510986328125 ], [ 5.79971981048584, 8.212380409240723, 0.7218000292778015 ], [ 5.908899784088135, 8.048850059509277, 6.0336198806762695 ], [ 9.241880416870117, 1.7489399909973145, 3.7901198863983154 ], [ 9.232749938964844, 1.4201600551605225, 9.032449722290039 ], [ 8.926520347595215, 6.823530197143555, 3.8054299354553223 ], [ 8.937649726867676, 6.467979907989502, 9.473609924316406 ], [ 6.784220218658447, 2.2139201164245605, 3.387850046157837 ], [ 6.8556599617004395, 2.1974000930786133, 8.739850044250488 ], [ 6.631319999694824, 7.375420093536377, 3.3045101165771484 ], [ 6.578519821166992, 7.48091983795166, 8.651559829711914 ], [ 0.8907899856567383, 2.4693000316619873, 0.5976799726486206 ], [ 1.0133999586105347, 2.4150099754333496, 6.04764986038208 ], [ 0.8197699785232544, 7.387400150299072, 0.9317200183868408 ], [ 0.882420003414154, 7.464029788970947, 6.143980026245117 ], [ 1.7053200006484985, 5.5435099601745605, 4.222070217132568 ], [ 1.761430025100708, 5.4233598709106445, 9.871970176696777 ], [ 1.8851499557495117, 0.4390699863433838, 4.388020038604736 ], [ 1.9054800271987915, 0.40226998925209045, 9.797679901123047 ], [ 0.9665399789810181, 4.7560601234436035, 1.6150799989700317 ], [ 1.0081000328063965, 4.886159896850586, 7.029860019683838 ], [ 0.8742600083351135, 10.075570106506348, 1.6595799922943115 ], [ 1.0479400157928467, 10.035920143127441, 6.915689945220947 ], [ 3.3981900215148926, 3.4769399166107178, 1.1000200510025024 ], [ 3.819230079650879, 3.5237998962402344, 6.554210186004639 ], [ 3.3968000411987305, 8.61851978302002, 1.2951899766921997 ], [ 3.333169937133789, 8.829520225524902, 6.469150066375732 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3411410628224683252756587999397450958808475014358192136630194613399718482722506294472085442948356227276314035652340293347877516202542467556350374665070597
1
VASP
DFT-PBE
null
[ [ 0.0689769983291626, -1.5222970247268677, 0.09793899953365326 ], [ 1.0409890413284302, -0.10766000300645828, 0.05713900178670883 ], [ -1.4060239791870117, 1.2215720415115356, -4.551698207855225 ], [ 2.6216940879821777, 0.7324389815330505, 3.6244609355926514 ], [ 1.1576850414276123, 0.7057809829711914, 1.1232320070266724 ], [ 0.858089029788971, -2.363697052001953, 3.022735118865967 ], [ -1.8427050113677979, 1.008275032043457, 2.808228015899658 ], [ 0.38441500067710876, -0.012126999907195568, 1.5572739839553833 ], [ 1.6045399904251099, 1.072674036026001, 0.07634899765253067 ], [ 1.2450180053710938, 1.9407069683074951, -0.8359040021896362 ], [ 0.33073699474334717, 0.5962830185890198, -1.7349259853363037 ], [ -1.7178449630737305, -0.005613999906927347, 1.8117209672927856 ], [ -3.512779951095581, -0.0004070000140927732, -0.20020100474357605 ], [ -3.1045939922332764, -2.1929209232330322, -0.1490049958229065 ], [ 1.4172179698944092, 1.692633032798767, -1.496351957321167 ], [ -0.8631929755210876, -2.10679292678833, 1.0761239528656006 ], [ -2.3810110092163086, -0.6807209849357605, -1.0442689657211304 ], [ -1.0830379724502563, 0.5859959721565247, 0.6846140027046204 ], [ 1.9798309803009033, -1.0054190158843994, -1.6333129405975342 ], [ -1.1449589729309082, 0.07692299783229828, 0.8173149824142456 ], [ -0.7749879956245422, 1.242913007736206, -4.402505874633789 ], [ 2.343961000442505, -0.07637900114059448, 3.4057610034942627 ], [ -2.1335558891296387, -5.275093078613281, 0.6998170018196106 ], [ 2.9172229766845703, -1.2659339904785156, 3.619086980819702 ], [ 0.9989519715309143, -1.2940499782562256, -0.38199201226234436 ], [ -2.427048921585083, -1.6875250339508057, 0.20108099281787872 ], [ -1.1461780071258545, -2.0150139331817627, -1.4185420274734497 ], [ 2.868166923522949, -0.09060999751091003, -3.0505330562591553 ], [ 2.221451997756958, 3.289216995239258, -0.8231980204582214 ], [ -0.7380020022392273, 0.3525010049343109, -2.358191967010498 ], [ 0.34574198722839355, -2.106961965560913, -2.0596790313720703 ], [ 1.9195820093154907, 0.039096999913454056, 0.24784700572490692 ], [ 1.075760006904602, -1.451220989227295, 2.1635820865631104 ], [ -0.25068199634552, 0.14990900456905365, -1.9797099828720093 ], [ 0.6819040179252625, -0.8369489908218384, -0.6193000078201294 ], [ 0.8543450236320496, 1.2730059623718262, 1.3361690044403076 ], [ -0.7598729729652405, -1.360577940940857, 1.6030800342559814 ], [ 2.198190927505493, -0.1712229996919632, -0.1997089982032776 ], [ -0.7710490226745605, -0.6506339907646179, -0.15169399976730347 ], [ 0.7773889899253845, 1.732435941696167, 1.7949999570846558 ], [ 0.4879299998283386, 0.4054130017757416, -1.2834680080413818 ], [ 0.1258399933576584, -0.9278720021247864, -1.3105570077896118 ], [ 0.6130489706993103, 0.3001919984817505, 2.4049720764160156 ], [ -0.9430959820747375, 0.28808799386024475, -0.27273300290107727 ], [ -0.5107960104942322, 1.8203519582748413, 1.5030059814453125 ], [ 0.22392700612545013, 1.8308019638061523, -0.5010039806365967 ], [ -0.4653089940547943, 2.409912109375, 0.18442200124263763 ], [ -0.6059330105781555, -0.7547410130500793, -0.6603620052337646 ], [ -2.3543100357055664, 1.8335989713668823, 1.6982669830322266 ], [ 1.8365639448165894, 0.5725340247154236, -1.9206680059432983 ], [ 0.28753501176834106, -0.14076299965381622, 0.12099400162696838 ], [ -0.1922599971294403, -1.4652249813079834, -0.2120320051908493 ], [ 2.1122870445251465, -0.2917110025882721, 0.3093230128288269 ], [ 0.15473100543022156, -1.8390580415725708, 0.3430880010128021 ], [ 1.955273985862732, 1.717039942741394, -0.2294580042362213 ], [ -0.08568300306797028, -1.1733399629592896, -1.1058549880981445 ], [ -0.3935070037841797, -0.31571298837661743, -0.9972630143165588 ], [ -1.6515729427337646, -0.04297100007534027, -1.18162202835083 ], [ 0.0547650009393692, 0.835250973701477, 0.7213109731674194 ], [ -0.457863986492157, -0.6101269721984863, 0.06437700241804123 ], [ -1.6496280431747437, 0.8185030221939087, -0.6815149784088135 ], [ -3.384150981903076, -0.5056740045547485, -1.5975639820098877 ], [ -0.25588399171829224, 0.006521000061184168, 1.9339710474014282 ], [ -1.288390040397644, -1.2824100255966187, -0.8683440089225769 ], [ 0.36826398968696594, 0.2765530049800873, 1.6628810167312622 ], [ -0.1221729964017868, 0.6320509910583496, -0.9511129856109619 ], [ 0.40459001064300537, -1.9268749952316284, 1.3144320249557495 ], [ 0.4074479937553406, 0.33904600143432617, -2.867400884628296 ], [ -0.418628990650177, -0.6737840175628662, 0.7282990217208862 ], [ 0.014290999621152878, 0.689981997013092, -0.7003729939460754 ], [ 0.6300119757652283, 0.43342500925064087, -1.0503649711608887 ], [ -1.1344560384750366, 1.844465970993042, -0.19802699983119965 ], [ 0.33359798789024353, 0.011346999555826187, 0.43238401412963867 ], [ 0.5484610199928284, 0.6420909762382507, 0.852603018283844 ], [ 1.8180240392684937, 1.4032479524612427, 2.304358959197998 ], [ -0.08959899842739105, 3.034045934677124, -1.3870470523834229 ], [ 0.4446380138397217, 0.7914810180664062, 0.26649001240730286 ], [ -1.4316610097885132, -0.5203080177307129, -0.8514660000801086 ], [ -0.30538201332092285, 0.028863999992609024, 0.18557900190353394 ], [ 2.504585027694702, -0.039792999625205994, 1.649724006652832 ], [ 0.6042389869689941, -2.502553939819336, -1.3203150033950806 ], [ -0.21463200449943542, -1.6999950408935547, -0.1631390005350113 ], [ 2.6055591106414795, -1.0977040529251099, -4.055943965911865 ], [ 0.6112269759178162, -0.6007360219955444, -1.4049030542373657 ], [ -1.5539580583572388, 1.9359129667282104, 2.7007129192352295 ], [ -0.13788799941539764, 2.052685022354126, -0.29861900210380554 ], [ -1.4224549531936646, -0.9643440246582031, 0.47641798853874207 ], [ -2.1827640533447266, -0.9524170160293579, 0.41677799820899963 ], [ -0.15991300344467163, 0.27482399344444275, 1.1433440446853638 ], [ -0.05554300174117088, 0.40616700053215027, 0.045805998146533966 ], [ -0.6869210004806519, -0.13476499915122986, 0.0012880000285804272 ], [ -3.255784034729004, 0.5922219753265381, -1.268185019493103 ], [ 1.8148339986801147, 0.6824949979782104, 2.12780499458313 ], [ -0.691627025604248, 0.8372020125389099, 1.1780619621276855 ], [ -0.1693120002746582, 0.7905030250549316, -0.69057697057724 ], [ 1.4550780057907104, 0.4935239851474762, 0.5213919878005981 ] ]
null
[ [ 38.90776062011719, 11.953597068786621, -14.241898536682129 ], [ 11.953597068786621, 18.987085342407227, 7.624444484710693 ], [ -14.241898536682129, 7.624444484710693, -50.599483489990234 ] ]
true
null
null
-957.483704
null
2.276929
5.733098
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
MD_6206330277285791203846415
2024-08-16T14:14:14
3459881531247393277473110900856903272884582917070072589585398603650094416382785033777947856625720144453418793216542927368380725133378658538604645803170784
PO_3459881531247393277473110
null
null
null
[ "sys.002_set.000_336" ]
[ "DS_qgi1kbtdzwmm_0" ]
2023-12-02T02:53:08
10009584823352877896675663910466162992824679890316706510802005913409317772142718967764714881108607607009573787028710568271065090715116099304025399686749410
CO_1000958482335287789667566
HfO2_DPGEN_PRB_2021
[ "Jing Wu", "Yuzhi Zhang", "Linfeng Zhang", "Shi Liu" ]
Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs, including transition barriers between different phases.
[ "Hf", "O" ]
2
28,562
28,564
2,741,376
0
28,562
0
28,562
0
28,562
-933.968798
219.985865
0
2023-12-01T21:57:45
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.3333333333333333, 0.6666666666666666 ]
LGPL-3.0-only
{'source-publication': 'https://doi.org/10.1103/PhysRevB.103.024108', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen', 'other': None}
10.60732/9fbd0fcb
7799736414165241621625261964783760186188150246579514782859771629890475850106172573001873696218774241421388409588991957526755072560548966338654103573772036
DS_qgi1kbtdzwmm_0
HfO2_DPGEN_PRB_2021__Wu-Zhang-Zhang-Liu__DS_qgi1kbtdzwmm_0
Hf32O64
HfO2
A2B
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
2
96
[ [ 9.647160530090332, 0, 0 ], [ 0.018328864127397537, 9.96452808380127, 0 ], [ -0.06511465460062027, -0.06365469843149185, 10.316022872924805 ] ]
[ [ 2.828670024871826, 5.079309940338135, 2.422879934310913 ], [ 2.539720058441162, 4.715869903564453, 7.775469779968262 ], [ 2.4691998958587646, 9.734959602355957, 2.544179916381836 ], [ 2.610450029373169, 9.871040344238281, 7.910459995269775 ], [ 9.602609634399414, 2.5089399814605713, 2.1974799633026123 ], [ 9.47544002532959, 2.134160041809082, 7.2014899253845215 ], [ 0.21724000573158264, 7.218629837036133, 2.294019937515259 ], [ 0.22814999520778656, 7.476359844207764, 7.405370235443115 ], [ 7.1764302253723145, 2.883120059967041, 4.867889881134033 ], [ 7.189849853515625, 2.4295499324798584, 9.90170955657959 ], [ 7.412280082702637, 7.545770168304443, 4.5896100997924805 ], [ 7.719490051269531, 7.560619831085205, 10.07921028137207 ], [ 4.907380104064941, 5.241330146789551, 5.192299842834473 ], [ 4.562399864196777, 4.853509902954102, 0.055890001356601715 ], [ 4.6682000160217285, 9.789549827575684, 5.350590229034424 ], [ 4.909359931945801, 9.922710418701172, 0.0763700008392334 ], [ 4.656569957733154, 2.1350700855255127, 2.3334500789642334 ], [ 4.846670150756836, 2.482069969177246, 7.1773200035095215 ], [ 4.869359970092773, 7.71875, 2.161180019378662 ], [ 4.509970188140869, 7.45488977432251, 7.478300094604492 ], [ 7.169670104980469, 4.833829879760742, 2.4107799530029297 ], [ 7.411359786987305, 5.068819999694824, 7.913640022277832 ], [ 7.640349864959717, 0.2502399981021881, 2.830430030822754 ], [ 7.451539993286133, 9.701669692993164, 7.813399791717529 ], [ 0.09661000221967697, 5.304319858551025, 5.064119815826416 ], [ -0.05550999939441681, 4.4633002281188965, 10.13440990447998 ], [ 9.584449768066406, 9.808239936828613, 5.1892499923706055 ], [ 9.448710441589355, 9.850979804992676, 10.240309715270996 ], [ 2.5824899673461914, 2.585059881210327, 4.945320129394531 ], [ 2.833400011062622, 2.227679967880249, 9.828180313110352 ], [ 2.543790102005005, 7.294439792633057, 4.735770225524902 ], [ 2.426179885864258, 7.321090221405029, 9.961310386657715 ], [ 8.201720237731934, 3.5710599422454834, 0.8080899715423584 ], [ 8.479080200195312, 3.811340093612671, 6.243000030517578 ], [ 8.153209686279297, 9.008139610290527, 1.351349949836731 ], [ 8.005829811096191, 8.55465030670166, 6.416319847106934 ], [ 3.832629919052124, 0.9349600076675415, 3.518009901046753 ], [ 4.246779918670654, 0.9685400128364563, 8.885749816894531 ], [ 4.1775898933410645, 6.275589942932129, 3.5869500637054443 ], [ 3.848599910736084, 5.965660095214844, 8.697669982910156 ], [ 3.9995200634002686, 3.4666099548339844, 3.520940065383911 ], [ 4.1229400634765625, 3.4691600799560547, 8.629110336303711 ], [ 4.2367401123046875, 8.381449699401855, 3.987639904022217 ], [ 3.809070110321045, 8.837459564208984, 9.072870254516602 ], [ 8.44258975982666, 1.41156005859375, 0.8000400066375732 ], [ 8.277359962463379, 1.0650099515914917, 6.2010698318481445 ], [ 8.208149909973145, 5.96058988571167, 1.0666999816894531 ], [ 8.43280029296875, 6.097300052642822, 6.145319938659668 ], [ 8.626799583435059, 3.6946499347686768, 3.497730016708374 ], [ 8.89136028289795, 3.5179200172424316, 8.868399620056152 ], [ 8.731780052185059, 8.677189826965332, 3.6904499530792236 ], [ 9.046299934387207, 8.661470413208008, 8.895500183105469 ], [ 3.5512499809265137, 1.3485699892044067, 1.0642800331115723 ], [ 3.0970399379730225, 1.0671099424362183, 5.9971699714660645 ], [ 3.606489896774292, 6.457310199737549, 1.0436099767684937 ], [ 3.311429977416992, 6.302480220794678, 6.46196985244751 ], [ 1.7444100379943848, 2.698040008544922, 2.9462900161743164 ], [ 1.8095799684524536, 2.5688400268554688, 8.130399703979492 ], [ 1.9119499921798706, 7.76878023147583, 2.6671900749206543 ], [ 2.0703299045562744, 7.918290138244629, 7.981329917907715 ], [ 5.834499835968018, 9.817060470581055, 1.9401999711990356 ], [ 5.591310024261475, 9.419960021972656, 7.060999870300293 ], [ 5.46681022644043, 5.052710056304932, 1.7414100170135498 ], [ 5.92874002456665, 4.194469928741455, 6.894800186157227 ], [ 6.512609958648682, 9.781869888305664, 4.386710166931152 ], [ 6.668590068817139, 9.378190040588379, 9.658880233764648 ], [ 6.345870018005371, 4.5012102127075195, 4.4481201171875 ], [ 6.3727898597717285, 4.816959857940674, 9.540599822998047 ], [ 5.501369953155518, 2.7888998985290527, 0.517270028591156 ], [ 5.463200092315674, 2.1685900688171387, 5.2818498611450195 ], [ 5.374340057373047, 7.369470119476318, 0.23868000507354736 ], [ 5.625569820404053, 6.87992000579834, 5.6611199378967285 ], [ 9.122090339660645, 1.2409600019454956, 3.671299934387207 ], [ 8.59652042388916, 1.1114399433135986, 8.722399711608887 ], [ 8.471309661865234, 6.341400146484375, 3.345089912414551 ], [ 8.82761001586914, 6.2740302085876465, 8.769120216369629 ], [ 6.919320106506348, 2.2907400131225586, 2.8462300300598145 ], [ 6.422910213470459, 1.749250054359436, 7.830920219421387 ], [ 6.5131001472473145, 7.443550109863281, 2.903520107269287 ], [ 6.427450180053711, 7.192230224609375, 8.352179527282715 ], [ 0.8018900156021118, 2.643660068511963, 0.41075000166893005 ], [ 0.9995399713516235, 2.389009952545166, 5.589439868927002 ], [ 0.478630006313324, 7.625189781188965, 0.5948299765586853 ], [ 0.6413400173187256, 7.494900226593018, 5.495779991149902 ], [ 1.9178500175476074, 5.290369987487793, 4.201550006866455 ], [ 1.6066299676895142, 5.519040107727051, 9.540780067443848 ], [ 1.7755000591278076, -0.0019399999873712659, 4.294559955596924 ], [ 1.689210057258606, 9.65719985961914, 10.105609893798828 ], [ 0.8614199757575989, 4.923349857330322, 1.6767899990081787 ], [ 1.1730999946594238, 5.717179775238037, 6.8862199783325195 ], [ 0.8186299800872803, 9.891340255737305, 1.9043400287628174 ], [ 0.9066100120544434, 0.18348999321460724, 7.135240077972412 ], [ 3.2648000717163086, 3.794919967651367, 0.4325200021266937 ], [ 3.500659942626953, 3.828540086746216, 6.199379920959473 ], [ 3.472140073776245, 8.824319839477539, 0.8181899785995483 ], [ 3.300600051879883, 8.708829879760742, 6.195970058441162 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3571832186976556348909642484085007822861086613600598348581062223476240676672493298355045451194684167505806715798622007820010776806009687894674990814364130
1
VASP
DFT-PBE
null
[ [ -0.7849379777908325, -3.386759042739868, -0.1561030000448227 ], [ 1.0324219465255737, 0.41106200218200684, 0.6776620149612427 ], [ 3.7896950244903564, 1.2930020093917847, -1.5433039665222168 ], [ 1.7667880058288574, 1.2732499837875366, -0.7671989798545837 ], [ 1.0116909742355347, 0.7056369781494141, 0.055865999311208725 ], [ 1.7611370086669922, 3.3518619537353516, 2.6875178813934326 ], [ -5.950501918792725, -0.5915629863739014, 0.6913689970970154 ], [ -2.512882947921753, -1.4522910118103027, 1.0502400398254395 ], [ 3.8029448986053467, -3.761928081512451, 0.6479460000991821 ], [ -0.7201489806175232, -1.2689470052719116, -1.550163984298706 ], [ -1.7394239902496338, -0.1486169993877411, 3.216270923614502 ], [ -4.5599751472473145, -3.1087770462036133, 1.6416380405426025 ], [ -6.457715034484863, -1.691864013671875, 2.313755989074707 ], [ 10.471736907958984, 7.105014801025391, -6.170591831207275 ], [ 1.776373028755188, 3.355215072631836, -4.048627853393555 ], [ 2.776089906692505, -2.243269920349121, 1.1706440448760986 ], [ 5.887256145477295, 1.3541569709777832, 2.052978992462158 ], [ -0.598442018032074, -2.0532569885253906, -0.5502780079841614 ], [ -1.1201210021972656, -0.18111999332904816, -2.8190579414367676 ], [ 3.4938509464263916, 2.2347500324249268, 2.2989609241485596 ], [ 4.627096176147461, -0.041297998279333115, -1.1110140085220337 ], [ -0.6943449974060059, 1.3777650594711304, -1.3483209609985352 ], [ -3.0746519565582275, -0.22390300035476685, -2.8596150875091553 ], [ -3.660665988922119, 2.0099740028381348, 0.08111199736595154 ], [ -2.5276548862457275, -3.5376460552215576, 0.0898829996585846 ], [ 4.138566017150879, 7.026834964752197, 7.4107279777526855 ], [ 2.186851978302002, 0.6292020082473755, -1.5389920473098755 ], [ 1.9381669759750366, 4.053337097167969, 5.943332195281982 ], [ 6.208974838256836, -0.9577100276947021, -7.392033100128174 ], [ -3.251262903213501, -2.511712074279785, -2.1062428951263428 ], [ 2.8534810543060303, 2.579298973083496, 0.6456180214881897 ], [ 0.06050899997353554, 2.9885640144348145, 0.32644200325012207 ], [ -1.139266014099121, 3.3972249031066895, 4.194334983825684 ], [ 1.0774179697036743, -1.3058040142059326, 0.41987699270248413 ], [ 1.192782998085022, -3.3634870052337646, -2.44867205619812 ], [ 3.4468190670013428, -1.6034239530563354, -2.434972047805786 ], [ 0.2836909890174866, -0.6607440114021301, 2.39662504196167 ], [ -2.2498559951782227, 3.7421131134033203, -2.6147871017456055 ], [ -2.233207941055298, -2.6469600200653076, -0.11947400122880936 ], [ -0.02249700017273426, 0.42699500918388367, 1.4659570455551147 ], [ -0.701839029788971, 4.526346206665039, 0.21270699799060822 ], [ -1.5594819784164429, 1.8449159860610962, 2.31612491607666 ], [ -2.3036270141601562, 2.1897389888763428, 0.31266599893569946 ], [ 1.1512069702148438, -5.450581073760986, -3.0790719985961914 ], [ -2.0501599311828613, -1.8894439935684204, 1.756693959236145 ], [ -1.5692319869995117, -0.3193509876728058, -1.901026964187622 ], [ -0.11825700104236603, 1.4534189701080322, -1.3647409677505493 ], [ -2.9217100143432617, 2.486480951309204, 0.6372190117835999 ], [ 1.0823110342025757, 3.151962995529175, 2.0127899646759033 ], [ -5.064530849456787, -3.9887759685516357, -9.071320533752441 ], [ 2.451796054840088, 0.5604509711265564, 0.9047060012817383 ], [ -1.8056739568710327, -2.581584930419922, -3.904937982559204 ], [ -2.299604892730713, -3.246938943862915, -0.3275589942932129 ], [ 2.8962390422821045, 0.13717100024223328, 4.076138019561768 ], [ -3.8270559310913086, -3.46648907661438, 1.6480809450149536 ], [ 0.5253270268440247, -1.781283974647522, -3.2429490089416504 ], [ 0.9169409871101379, 0.30935999751091003, 0.808925986289978 ], [ -1.0308640003204346, 0.562978982925415, -0.6501389741897583 ], [ 4.869297027587891, -1.7373130321502686, 3.4863080978393555 ], [ -2.036242961883545, -1.559885025024414, 0.8128029704093933 ], [ -2.3457539081573486, 0.8880299925804138, -1.21635901927948 ], [ -1.028709053993225, -0.5094329714775085, -0.3825779855251312 ], [ -1.948106050491333, -0.34313300251960754, 1.7995959520339966 ], [ -0.3610549867153168, 1.1501389741897583, -0.9348970055580139 ], [ 0.8063600063323975, -1.3791630268096924, 1.2112350463867188 ], [ 0.553708016872406, 1.3935819864273071, -0.48397600650787354 ], [ 4.356667995452881, 1.4921380281448364, -4.730720043182373 ], [ 1.758924961090088, -1.8228670358657837, -1.0760719776153564 ], [ 1.2078189849853516, -1.4049559831619263, -0.8603709936141968 ], [ -1.3966139554977417, -1.809093952178955, -0.11046700179576874 ], [ 4.0115180015563965, 1.2670619487762451, 0.4091159999370575 ], [ 2.056339979171753, 2.7342209815979004, 1.229148030281067 ], [ -0.0029909999575465918, -0.6886770129203796, 2.618093967437744 ], [ 1.0478559732437134, 0.20922599732875824, 1.1164079904556274 ], [ 0.5751579999923706, -3.7662410736083984, 4.525132179260254 ], [ 0.6653180122375488, -0.9822760224342346, 0.408394992351532 ], [ -2.6720941066741943, 0.0562950000166893, 0.37156999111175537 ], [ 3.1138999462127686, -0.04797099903225899, 2.4214389324188232 ], [ 2.231534957885742, -1.4701100587844849, 0.7896170020103455 ], [ 1.1766680479049683, -1.1922930479049683, -1.4609709978103638 ], [ 3.2518820762634277, 0.19164200127124786, -2.6225979328155518 ], [ -7.674695014953613, 0.46778300404548645, 2.5157129764556885 ], [ 1.6657609939575195, 0.7148619890213013, -6.9481940269470215 ], [ 1.164402961730957, 1.8462810516357422, -3.6542229652404785 ], [ -0.08611900359392166, 1.1957930326461792, 0.6958199739456177 ], [ 0.0052640000358223915, -1.0986700057983398, -1.1006269454956055 ], [ -2.961092948913574, -1.7907350063323975, 3.4230329990386963 ], [ 1.4323090314865112, 1.9204790592193604, -5.012688159942627 ], [ 1.8845449686050415, 2.0142629146575928, 2.427988052368164 ], [ -2.984689950942993, -2.349716901779175, -0.8913310170173645 ], [ -4.7032928466796875, 2.033195972442627, -1.43635094165802 ], [ -4.358222961425781, -0.6202920079231262, -2.155510902404785 ], [ -7.510130882263184, -0.47222399711608887, 7.603525161743164 ], [ -0.4474729895591736, 0.9455440044403076, -0.8850029706954956 ], [ -0.2791860103607178, -0.7669479846954346, 5.833890914916992 ], [ -1.0973379611968994, -1.7810920476913452, 1.2204920053482056 ] ]
null
[ [ 215.4442138671875, 25.728473663330078, 7.677439212799072 ], [ 25.728473663330078, 176.59434509277344, 14.85795783996582 ], [ 7.677439212799072, 14.85795783996582, 209.33164978027344 ] ]
true
null
null
-922.022522
null
4.104107
14.078875
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
MD_6206330277285791203846415
2024-08-16T15:14:42
179154342465996540305941799036317825152215340191223319153080359722195696992424269338159160404678501289252143513219461599983806060203182998664953036733127
PO_1791543424659965403059417
null
null
null
[ "sys.001_set.000_1527" ]
[ "DS_qgi1kbtdzwmm_0" ]
2023-12-02T02:53:07
10011838078381810021789923908281217667914003046076092714837122097923536777806678257531998305232764990360936739460501196428980422772674601689357098787630827
CO_1001183807838181002178992
HfO2_DPGEN_PRB_2021
[ "Jing Wu", "Yuzhi Zhang", "Linfeng Zhang", "Shi Liu" ]
Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs, including transition barriers between different phases.
[ "Hf", "O" ]
2
28,562
28,564
2,741,376
0
28,562
0
28,562
0
28,562
-933.968798
219.985865
0
2023-12-01T21:57:45
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.3333333333333333, 0.6666666666666666 ]
LGPL-3.0-only
{'source-publication': 'https://doi.org/10.1103/PhysRevB.103.024108', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen', 'other': None}
10.60732/9fbd0fcb
7799736414165241621625261964783760186188150246579514782859771629890475850106172573001873696218774241421388409588991957526755072560548966338654103573772036
DS_qgi1kbtdzwmm_0
HfO2_DPGEN_PRB_2021__Wu-Zhang-Zhang-Liu__DS_qgi1kbtdzwmm_0
Hf32O64
HfO2
A2B
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
2
96
[ [ 9.681653022766113, 0, 0 ], [ -0.024389641359448433, 10.41897201538086, 0 ], [ -0.11396457254886627, -0.2777928113937378, 9.903491973876953 ] ]
[ [ 2.063810110092163, 2.531860113143921, 4.931580066680908 ], [ 2.1954400539398193, 2.572190046310425, 0.12342000007629395 ], [ 2.329969882965088, 7.578619956970215, 5.128680229187012 ], [ 2.122570037841797, 7.671999931335449, 9.776450157165527 ], [ 7.050789833068848, 2.5117900371551514, 4.73652982711792 ], [ 7.04757022857666, 2.332520008087158, 9.66211986541748 ], [ 7.049749851226807, 7.72068977355957, 4.919300079345703 ], [ 6.837870121002197, 7.579400062561035, 9.814009666442871 ], [ 9.616729736328125, 2.0197598934173584, 2.3985400199890137 ], [ 0.04238000139594078, 2.1238300800323486, 7.327270030975342 ], [ 9.553549766540527, 7.60630989074707, 2.1616299152374268 ], [ 9.542140007019043, 7.249690055847168, 7.242259979248047 ], [ 4.838620185852051, 2.27620005607605, 2.2907299995422363 ], [ 4.794069766998291, 2.1207098960876465, 7.441760063171387 ], [ 4.900929927825928, 7.170849800109863, 2.4702799320220947 ], [ 4.890629768371582, 7.23367977142334, 7.527679920196533 ], [ 2.046649932861328, 4.81141996383667, 2.4459900856018066 ], [ 2.08705997467041, 4.621379852294922, 7.497029781341553 ], [ 2.148819923400879, 9.870089530944824, 2.4148499965667725 ], [ 2.1290299892425537, 9.90293025970459, 7.486209869384766 ], [ 7.240970134735107, 4.810100078582764, 2.5048298835754395 ], [ 6.874090194702148, 4.647779941558838, 7.428249835968018 ], [ 6.801469802856445, 9.89247989654541, 2.336519956588745 ], [ 6.975629806518555, 10.053190231323242, 7.123579978942871 ], [ 9.543680191040039, 10.017189979553223, 9.679559707641602 ], [ -0.021570000797510147, 10.171489715576172, 4.9676899909973145 ], [ -0.07537999749183655, 5.052599906921387, 9.724650382995605 ], [ 0.08701000362634659, 5.133510112762451, 4.817349910736084 ], [ 4.685279846191406, -0.19554999470710754, 9.870969772338867 ], [ 4.63539981842041, -0.03355000168085098, 4.8943400382995605 ], [ 4.878260135650635, 5.057799816131592, 0.17462000250816345 ], [ 4.76239013671875, 5.076900005340576, 5.039100170135498 ], [ 2.8488099575042725, 2.8952300548553467, 1.9590799808502197 ], [ 3.0456600189208984, 2.9433000087738037, 7.053009986877441 ], [ 3.1547999382019043, 8.156789779663086, 1.9458999633789062 ], [ 3.174269914627075, 8.066200256347656, 7.191539764404297 ], [ 7.838950157165527, 2.8493800163269043, 2.643090009689331 ], [ 7.823780059814453, 2.687069892883301, 7.717989921569824 ], [ 7.694920063018799, 8.095470428466797, 2.8727800846099854 ], [ 7.712329864501953, 7.887279987335205, 7.48760986328125 ], [ 4.146920204162598, 1.9174799919128418, 4.498330116271973 ], [ 3.867379903793335, 1.5657299757003784, 9.62183952331543 ], [ 3.9103500843048096, 6.756309986114502, 4.427159786224365 ], [ 3.892940044403076, 6.7289299964904785, 9.528180122375488 ], [ 8.857330322265625, 1.5005199909210205, 5.3589301109313965 ], [ 8.765939712524414, 1.7831900119781494, 0.4694100022315979 ], [ 8.833410263061523, 6.909969806671143, 5.436590194702148 ], [ 8.676589965820312, 7.0529398918151855, 0.21789999306201935 ], [ 2.950939893722534, 4.451250076293945, 4.43956995010376 ], [ 3.0117599964141846, 4.073850154876709, 9.438819885253906 ], [ 2.877969980239868, 9.435359954833984, 4.512380123138428 ], [ 2.919909954071045, 9.464810371398926, 9.54755973815918 ], [ 8.026049613952637, 4.252449989318848, 5.024809837341309 ], [ 7.837950229644775, 4.452770233154297, 0.12022999674081802 ], [ 7.644859790802002, 9.548669815063477, 5.3253397941589355 ], [ 7.813419818878174, 9.644989967346191, 0.37637999653816223 ], [ 4.0384697914123535, 0.29396000504493713, 2.0973100662231445 ], [ 3.8518600463867188, 0.3130599856376648, 6.959720134735107 ], [ 3.9881300926208496, 5.516749858856201, 2.0011401176452637 ], [ 3.9204800128936768, 5.474740028381348, 6.860599994659424 ], [ 8.705679893493652, 0.24492000043392181, 2.9143800735473633 ], [ 8.940320014953613, 0.09527000039815903, 7.851439952850342 ], [ 9.078100204467773, 5.624989986419678, 2.5558300018310547 ], [ 8.623720169067383, 5.1972198486328125, 7.705540180206299 ], [ 1.340939998626709, 1.0612900257110596, 3.90556001663208 ], [ 1.251230001449585, 1.047510027885437, 8.717679977416992 ], [ 1.5030399560928345, 6.3650898933410645, 3.7770299911499023 ], [ 1.2849700450897217, 6.133230209350586, 8.784549713134766 ], [ 6.3096699714660645, 1.1364099979400635, 3.677340030670166 ], [ 6.170519828796387, 0.9326500296592712, 8.525070190429688 ], [ 6.2563700675964355, 6.180880069732666, 3.670259952545166 ], [ 6.095990180969238, 5.927499771118164, 8.716670036315918 ], [ 0.6468300223350525, 3.780590057373047, 1.2261799573898315 ], [ 0.7689300179481506, 3.5747499465942383, 6.143040180206299 ], [ 0.7378900051116943, 8.744709968566895, 0.8793500065803528 ], [ 0.9057300090789795, 8.633589744567871, 6.289989948272705 ], [ 5.834619998931885, 3.637660026550293, 1.2575099468231201 ], [ 5.731070041656494, 3.6181800365448, 6.0721001625061035 ], [ 5.409820079803467, 8.651559829711914, 1.1265300512313843 ], [ 5.254909992218018, 8.626119613647461, 5.909629821777344 ], [ 1.1223499774932861, 0.8975899815559387, 1.1729999780654907 ], [ 1.3224999904632568, 0.9550300240516663, 6.230639934539795 ], [ 1.399590015411377, 6.421420097351074, 1.0846199989318848 ], [ 1.2562999725341797, 6.171669960021973, 6.236609935760498 ], [ 6.203159809112549, 1.1079100370407104, 1.0848100185394287 ], [ 5.916319847106934, 0.9624900221824646, 6.02239990234375 ], [ 6.356029987335205, 6.417799949645996, 1.3174400329589844 ], [ 6.254660129547119, 6.321529865264893, 6.258510112762451 ], [ 0.7543699741363525, 3.5914299488067627, 3.5883100032806396 ], [ 0.7313899993896484, 3.403019905090332, 8.726200103759766 ], [ 0.696120023727417, 8.88070011138916, 3.5725600719451904 ], [ 0.7821300029754639, 8.613030433654785, 8.615209579467773 ], [ 5.715439796447754, 3.8179099559783936, 3.6578099727630615 ], [ 5.672669887542725, 3.453979969024658, 8.676409721374512 ], [ 5.531199932098389, 8.894009590148926, 3.524739980697632 ], [ 5.792079925537109, 8.811229705810547, 8.500399589538574 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10025527954567922202805128447480381484654605043723636784785976516473049330109460181567853304452150862304370064951509109398829189463595394178962062053328113
1
VASP
DFT-PBE
null
[ [ 3.5317699909210205, 0.4788320064544678, -0.24957899749279022 ], [ -2.0490410327911377, 1.6248079538345337, -0.928400993347168 ], [ 0.11259099841117859, 0.6476309895515442, -0.5939859747886658 ], [ 3.502758026123047, -4.313861846923828, 1.2131919860839844 ], [ 0.438850998878479, 0.35923001170158386, 1.7292510271072388 ], [ 1.593337059020996, -0.4439130127429962, 3.279989004135132 ], [ -2.422995090484619, -1.1375709772109985, -0.2625580132007599 ], [ -0.7878779768943787, -0.319366991519928, -0.09318999946117401 ], [ -1.1948699951171875, 0.22646799683570862, -0.13998499512672424 ], [ -2.523848056793213, -1.8694909811019897, 1.1876460313796997 ], [ -0.6928380131721497, -2.685152053833008, 2.1157948970794678 ], [ -1.091115951538086, -1.0703760385513306, 3.856149911880493 ], [ 0.023029999807476997, -1.3704919815063477, 3.3154170513153076 ], [ 0.1149279996752739, -0.5691210031509399, -1.7667319774627686 ], [ -1.2942709922790527, 3.3181469440460205, 0.7439519762992859 ], [ -0.3061549961566925, 0.04672100022435188, -0.7807559967041016 ], [ 0.12978999316692352, 1.7082459926605225, -0.6646819710731506 ], [ 1.3656389713287354, 1.5370090007781982, 0.5007380247116089 ], [ 1.4041509628295898, -0.3885039985179901, 0.6652910113334656 ], [ 0.01089600007981062, -0.24690300226211548, -0.027972999960184097 ], [ -0.32681000232696533, -0.29993000626564026, -1.5664340257644653 ], [ 0.2087640017271042, -0.5125300288200378, -0.41138800978660583 ], [ 1.3194409608840942, 2.0626940727233887, 0.628832995891571 ], [ 0.05837700143456459, -2.225285053253174, 2.6332859992980957 ], [ -2.5531699657440186, 2.6093249320983887, 1.9839470386505127 ], [ -0.3158380091190338, 0.4544520080089569, -0.971875011920929 ], [ -2.679814100265503, -2.10575008392334, 2.804749011993408 ], [ -0.42310699820518494, 0.6552159786224365, -0.09754200279712677 ], [ 3.0630829334259033, -2.0896170139312744, 0.07091700285673141 ], [ 0.488415002822876, -1.6271250247955322, -2.1933329105377197 ], [ 0.05260699987411499, 2.793186902999878, -1.7084239721298218 ], [ 0.5685120224952698, 0.19517099857330322, -1.9174699783325195 ], [ 2.061669111251831, 0.12504099309444427, 1.929442048072815 ], [ -0.4628959894180298, -0.7491750121116638, -1.076019048690796 ], [ -2.354933977127075, 1.4430010318756104, 0.15665100514888763 ], [ -2.640791893005371, 0.8096659779548645, -0.34817999601364136 ], [ 0.2375970035791397, 0.9568020105361938, 1.4456089735031128 ], [ 0.2618680000305176, -0.06089700013399124, -0.6910179853439331 ], [ 1.7862420082092285, 0.11934199929237366, -0.3032970130443573 ], [ -0.14026300609111786, 1.7753159999847412, 0.6589540243148804 ], [ -3.1858980655670166, 0.12559999525547028, -0.3130060136318207 ], [ 0.7028279900550842, 0.7698569893836975, -0.8274930119514465 ], [ 1.4208869934082031, 1.2847989797592163, -0.6318119764328003 ], [ 1.0553719997406006, -0.7939860224723816, -0.8610349893569946 ], [ -2.177586078643799, 1.9971909523010254, 0.21758900582790375 ], [ 0.8347989916801453, -0.8988509774208069, -0.7052469849586487 ], [ -0.9338809847831726, -0.29867300391197205, -2.853337049484253 ], [ 1.4203319549560547, -0.05631199851632118, 0.3464120030403137 ], [ -0.6936600208282471, -2.146696090698242, 0.047616999596357346 ], [ -0.08882299810647964, 0.254269003868103, -0.08251699805259705 ], [ -0.03707199916243553, 0.712457001209259, -0.22329600155353546 ], [ -0.7971969842910767, 1.2807199954986572, -0.990638017654419 ], [ -0.007823999971151352, 0.9245160222053528, -0.3682590126991272 ], [ 1.1618980169296265, 0.9272969961166382, 0.7757019996643066 ], [ 2.503993034362793, 0.918940007686615, -0.8190969824790955 ], [ 0.5532180070877075, -0.5111420154571533, 0.5215439796447754 ], [ -0.5737040042877197, 1.0843449831008911, -0.1274079978466034 ], [ -0.1263750046491623, 0.04805900156497955, 0.43130698800086975 ], [ -1.455644965171814, -2.316772937774658, -0.5078269839286804 ], [ -1.1456010341644287, -0.35773301124572754, 1.1261049509048462 ], [ 0.08599799871444702, -0.01588200032711029, 0.3292059898376465 ], [ -2.399976968765259, 0.2844580113887787, -2.409761905670166 ], [ -0.6269140243530273, -0.09212899953126907, 1.4287090301513672 ], [ 4.37260103225708, 2.3459839820861816, 0.42454999685287476 ], [ -0.3652699887752533, -1.1960840225219727, -3.4397149085998535 ], [ 0.624629020690918, -1.9084850549697876, -1.2682570219039917 ], [ -1.7270339727401733, -0.2528809905052185, -1.3796600103378296 ], [ -0.11151999980211258, -0.3383600115776062, -4.6779022216796875 ], [ -2.154284954071045, -3.3949520587921143, -3.1291329860687256 ], [ -1.5210139751434326, -1.6894190311431885, -0.5952190160751343 ], [ 0.08952400088310242, -0.3081569969654083, 2.208662986755371 ], [ -0.7946100234985352, 0.6107689738273621, 0.7357329726219177 ], [ 1.3526060581207275, 0.320250004529953, -0.6677020192146301 ], [ 0.3906019926071167, 1.7729920148849487, -0.09685099869966507 ], [ 0.29149800539016724, 3.3456881046295166, 3.3654611110687256 ], [ -0.40604299306869507, 3.468709945678711, -2.200016975402832 ], [ -0.40317100286483765, 0.20606400072574615, -0.8361449837684631 ], [ -0.06667300313711166, -2.4221510887145996, 1.447767972946167 ], [ 2.1141040325164795, 2.3913440704345703, -1.5348750352859497 ], [ 2.1299660205841064, 0.5194500088691711, 1.2071959972381592 ], [ 2.9515790939331055, -1.0301929712295532, 1.1625269651412964 ], [ 1.0708179473876953, -1.3972150087356567, 0.14579300582408905 ], [ -0.38465800881385803, -1.8585330247879028, 2.530951976776123 ], [ 1.4172919988632202, -2.6384780406951904, 0.2820639908313751 ], [ -0.6940069794654846, 0.4199720025062561, 0.8392890095710754 ], [ 2.589232921600342, 1.9592959880828857, 1.9261139631271362 ], [ -0.05853800103068352, -2.0720279216766357, -1.119431972503662 ], [ -0.6031969785690308, -1.7954059839248657, -1.0543819665908813 ], [ 0.40028101205825806, -0.7029730081558228, 1.3916280269622803 ], [ 0.7445549964904785, 1.0247910022735596, -1.1194020509719849 ], [ 0.20265699923038483, -1.051609992980957, -0.39686599373817444 ], [ -0.2731829881668091, 0.024517999961972237, -2.639185905456543 ], [ -0.29712799191474915, -1.1679149866104126, -0.7041509747505188 ], [ -2.5774660110473633, 1.240807056427002, -0.9246810078620911 ], [ -0.2579750120639801, 0.9236980080604553, 1.9402400255203247 ], [ -1.6090190410614014, 1.6649329662322998, 0.5451589822769165 ] ]
null
[ [ 132.4154052734375, -1.1542655229568481, 4.631702423095703 ], [ -1.1542655229568481, 117.76274108886719, 26.397987365722656 ], [ 4.631702423095703, 26.397987365722656, 124.70136260986328 ] ]
true
null
null
-952.781555
null
2.333253
5.687755
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
MD_6206330277285791203846415
2024-08-16T14:15:44
10796066313259309937817410649629324161241411572899729796060174973582556718813603630223101638796197480082821401360243264430339406611663043662159757561843689
PO_1079606631325930993781741
null
null
null
[ "sys.001_set.000_288" ]
[ "DS_qgi1kbtdzwmm_0" ]
2023-12-02T02:53:06
10016314445052195301202331923419799464388996219294954708050414033892584975044616541480839977898745108746515654636036332865548548772352224943861539200436545
CO_1001631444505219530120233
HfO2_DPGEN_PRB_2021
[ "Jing Wu", "Yuzhi Zhang", "Linfeng Zhang", "Shi Liu" ]
Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs, including transition barriers between different phases.
[ "Hf", "O" ]
2
28,562
28,564
2,741,376
0
28,562
0
28,562
0
28,562
-933.968798
219.985865
0
2023-12-01T21:57:45
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.3333333333333333, 0.6666666666666666 ]
LGPL-3.0-only
{'source-publication': 'https://doi.org/10.1103/PhysRevB.103.024108', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen', 'other': None}
10.60732/9fbd0fcb
7799736414165241621625261964783760186188150246579514782859771629890475850106172573001873696218774241421388409588991957526755072560548966338654103573772036
DS_qgi1kbtdzwmm_0
HfO2_DPGEN_PRB_2021__Wu-Zhang-Zhang-Liu__DS_qgi1kbtdzwmm_0
Hf32O64
HfO2
A2B
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
2
96
[ [ 10.565116882324219, 0, 0 ], [ 0.00036392200854606926, 10.988236427307129, 0 ], [ 0.0001661139976931736, 0.00033273998997174203, 10.60348129272461 ] ]
[ [ 2.1941399574279785, 2.286210060119629, 4.869919776916504 ], [ 2.841249942779541, 2.3696999549865723, 9.304169654846191 ], [ 2.700040102005005, 8.171879768371582, 5.7218499183654785 ], [ 2.4441399574279785, 7.853280067443848, 10.347330093383789 ], [ 7.550539970397949, 2.347440004348755, 5.11830997467041 ], [ 8.142419815063477, 2.564810037612915, 10.400830268859863 ], [ 8.118029594421387, 8.105230331420898, 5.238239765167236 ], [ 7.748079776763916, 7.921350002288818, 0.35611000657081604 ], [ 10.082989692687988, 2.314610004425049, 2.521699905395508 ], [ 10.510430335998535, 2.4583098888397217, 7.631730079650879 ], [ 0.4455299973487854, 8.383179664611816, 2.393970012664795 ], [ 10.20995044708252, 8.100569725036621, 8.558349609375 ], [ 4.5701398849487305, 2.561000108718872, 2.182039976119995 ], [ 5.502689838409424, 2.657819986343384, 7.602270126342773 ], [ 4.199009895324707, 7.164209842681885, 2.6997199058532715 ], [ 5.26308012008667, 8.113200187683105, 7.954780101776123 ], [ 1.8308099508285522, 5.324289798736572, 2.656830072402954 ], [ 1.9614299535751343, 5.274630069732666, 7.956820011138916 ], [ 3.1856400966644287, 10.272139549255371, 2.7314798831939697 ], [ 2.67861008644104, 10.506290435791016, 8.29281997680664 ], [ 7.30417013168335, 5.346970081329346, 2.2813000679016113 ], [ 8.045519828796387, 5.545760154724121, 7.694459915161133 ], [ 8.095100402832031, 10.609589576721191, 2.416059970855713 ], [ 7.79079008102417, 0.05245999991893768, 8.380590438842773 ], [ 10.496959686279297, 10.71366024017334, 0.07034999877214432 ], [ 10.303509712219238, 10.797690391540527, 5.440800189971924 ], [ 10.155240058898926, 5.025760173797607, 0.27862000465393066 ], [ 10.003009796142578, 5.199930191040039, 4.978730201721191 ], [ 5.565179824829102, 0.04341999813914299, 0.22421999275684357 ], [ 6.005430221557617, 10.106650352478027, 5.621049880981445 ], [ 5.774940013885498, 5.4917497634887695, 9.61124038696289 ], [ 4.740910053253174, 4.771029949188232, 5.019899845123291 ], [ 3.2295498847961426, 6.248280048370361, 4.436200141906738 ], [ 4.003349781036377, 3.0824100971221924, 6.429349899291992 ], [ 6.546649932861328, 1.0355600118637085, 9.525870323181152 ], [ 9.498979568481445, 1.1435400247573853, 8.924099922180176 ], [ 8.795689582824707, 3.613539934158325, 3.4882800579071045 ], [ 1.0888500213623047, 3.780940055847168, 6.35168981552124 ], [ 7.969649791717529, 9.8643798828125, 6.4151201248168945 ], [ 9.96465015411377, 9.712320327758789, 7.4070000648498535 ], [ 5.075160026550293, 10.832989692687988, 2.1497199535369873 ], [ 4.279850006103516, 1.4032800197601318, 8.552370071411133 ], [ 3.779599905014038, 8.699419975280762, 1.2415200471878052 ], [ 6.394929885864258, 7.252470016479492, 1.6029399633407593 ], [ 8.628350257873535, 3.7655599117279053, 1.1472699642181396 ], [ 6.175380229949951, 5.080410003662109, 0.8174800276756287 ], [ 10.23449993133545, 9.040419578552246, 4.377950191497803 ], [ 5.574940204620361, 5.700290203094482, 3.514130115509033 ], [ 3.316770076751709, 3.6117300987243652, 3.232110023498535 ], [ 4.400489807128906, 3.7753400802612305, 9.450719833374023 ], [ 4.294310092926025, 9.56332015991211, 4.270470142364502 ], [ 3.891390085220337, 9.317350387573242, 9.400629997253418 ], [ 9.054010391235352, 0.9640499949455261, 3.834359884262085 ], [ 8.879739761352539, 6.2299699783325195, 1.4059499502182007 ], [ 1.4622299671173096, 3.7597100734710693, 9.33102035522461 ], [ 0.6101499795913696, 8.630410194396973, 10.457929611206055 ], [ 4.127560138702393, 1.6119600534439087, 0.29304999113082886 ], [ 1.1784900426864624, 0.8167200088500977, 6.707920074462891 ], [ 3.6494600772857666, 5.428880214691162, 1.925719976425171 ], [ 9.140379905700684, 6.936689853668213, 6.632319927215576 ], [ 9.676730155944824, 9.477959632873535, 1.5265300273895264 ], [ 6.029280185699463, 10.012639999389648, 8.738200187683105 ], [ 8.395719528198242, 6.421800136566162, 4.389599800109863 ], [ 8.868550300598145, 6.354430198669434, 9.495980262756348 ], [ 0.9295700192451477, 1.0409599542617798, 4.440820217132568 ], [ 0.8979799747467041, 4.023620128631592, 1.1137499809265137 ], [ 1.4164199829101562, 6.30295991897583, 6.135779857635498 ], [ 9.781620025634766, 3.793220043182373, 8.955209732055664 ], [ 6.455190181732178, 1.7826199531555176, 0.9191100001335144 ], [ 3.885119915008545, 6.974989891052246, 6.929749965667725 ], [ 6.459889888763428, 1.1301699876785278, 6.916810035705566 ], [ 4.175189971923828, 9.466259956359863, 6.812870025634766 ], [ 1.2158399820327759, 3.573620080947876, 3.6921401023864746 ], [ 1.0191800594329834, 6.294189929962158, 9.238479614257812 ], [ 1.494420051574707, 9.808770179748535, 1.7084200382232666 ], [ 3.8381600379943848, 6.021470069885254, 9.370280265808105 ], [ 7.1540398597717285, 9.936169624328613, 0.732010006904602 ], [ 9.032320022583008, 4.197750091552734, 6.4594597816467285 ], [ 7.640719890594482, 9.134010314941406, 3.6280200481414795 ], [ 6.562349796295166, 3.9559900760650635, 6.0107598304748535 ], [ 3.350709915161133, 1.0481899976730347, 3.5712199211120605 ], [ 6.247079849243164, 6.456989765167236, 7.421170234680176 ], [ 0.026690000668168068, 6.353720188140869, 3.2230100631713867 ], [ 9.216540336608887, 1.1826599836349487, 6.608270168304443 ], [ 1.3827600479125977, 0.5804100036621094, 9.13694953918457 ], [ 6.411670207977295, 1.003100037574768, 4.426809787750244 ], [ 8.891679763793945, 1.1715600490570068, 0.7596799731254578 ], [ 6.409580230712891, 7.618189811706543, 9.487839698791504 ], [ 1.5565799474716187, 8.873600006103516, 7.042459964752197 ], [ 1.3365000486373901, 7.123290061950684, 1.0792800188064575 ], [ 2.2459700107574463, 8.373579978942871, 3.6322500705718994 ], [ 0.4858500063419342, 1.0048600435256958, 1.3673399686813354 ], [ 5.525239944458008, 3.188270092010498, 4.051390171051025 ], [ 6.786210060119629, 4.048150062561035, 8.906290054321289 ], [ 6.024779796600342, 8.113320350646973, 5.851409912109375 ], [ 9.11143970489502, 9.55918025970459, 9.600689888000488 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5698511301454833477836916869037526389878917842720818858371646534488577596854112961738364846081674032246695557521543500195614542905111973832325688812205474
1
VASP
DFT-PBE
null
[ [ 2.770124912261963, 1.8224430084228516, 0.6880289912223816 ], [ 2.8181450366973877, 1.4642280340194702, 5.208232879638672 ], [ 2.8047618865966797, -3.1736600399017334, -1.2248799800872803 ], [ 4.193366050720215, -0.41715100407600403, -0.283145010471344 ], [ -0.4324299991130829, 0.13842299580574036, -0.7454929947853088 ], [ -3.8471078872680664, -2.2003209590911865, -4.4857177734375 ], [ 0.6680700182914734, 0.5764870047569275, 1.0619440078735352 ], [ -0.7097309827804565, 0.48192098736763, -0.3036330044269562 ], [ 1.6265759468078613, -0.1923770010471344, 0.6918920278549194 ], [ -1.1335740089416504, -0.9300040006637573, -1.2886680364608765 ], [ 0.5267400145530701, -1.9889379739761353, 4.3655781745910645 ], [ -0.3761399984359741, 2.413912057876587, -2.2826359272003174 ], [ 0.8152809739112854, -3.037353992462158, 1.828971028327942 ], [ 0.20544099807739258, 2.216434955596924, 2.0487070083618164 ], [ 1.9148600101470947, -0.04061099886894226, 0.5918160080909729 ], [ -1.636046051979065, 1.1376149654388428, -1.219648003578186 ], [ -0.17449699342250824, -2.553515911102295, 1.034993052482605 ], [ 2.4287469387054443, 0.6724100112915039, -2.9557549953460693 ], [ 2.340147018432617, -1.1968499422073364, 0.5824549794197083 ], [ 2.5594921112060547, -3.0172150135040283, -4.868783950805664 ], [ 0.8272989988327026, 0.7730249762535095, 2.8272929191589355 ], [ 0.7216839790344238, -1.1299680471420288, -1.2387429475784302 ], [ -1.1022700071334839, 0.002251999918371439, 0.4070180058479309 ], [ 1.1278799772262573, -2.468730926513672, -3.0425570011138916 ], [ 0.6758869886398315, 0.4473400115966797, -1.5214489698410034 ], [ -1.191107988357544, -0.4051530063152313, 3.0515389442443848 ], [ -1.9207110404968262, 1.8138400316238403, -3.816049098968506 ], [ 0.615667998790741, 1.4357019662857056, -0.016597000882029533 ], [ -2.645979881286621, -0.8061249852180481, -0.4221310019493103 ], [ -2.875217914581299, 2.151576042175293, -0.8823760151863098 ], [ -5.481151103973389, 0.9425209760665894, -0.03941100090742111 ], [ 0.4987170100212097, -1.2948360443115234, -0.731486976146698 ], [ 0.6858729720115662, -0.4767009913921356, -1.536715030670166 ], [ -1.6563559770584106, 1.0249320268630981, -1.4272459745407104 ], [ 4.462261199951172, 4.430840969085693, -3.2580931186676025 ], [ -1.0558960437774658, 0.721651017665863, 2.6183440685272217 ], [ -0.6518009901046753, 0.8465080261230469, 2.601984977722168 ], [ 0.2622930109500885, -1.2838239669799805, 1.280508041381836 ], [ -2.47196102142334, 0.23956799507141113, -1.4699100255966187 ], [ 0.9203929901123047, -1.0974220037460327, 0.17568999528884888 ], [ -0.2852190136909485, 0.8217489719390869, -0.5831019878387451 ], [ -1.8804949522018433, -4.096909046173096, -3.359071969985962 ], [ -0.48398301005363464, -2.5115621089935303, 0.5404989719390869 ], [ 0.5796899795532227, 0.9745389819145203, 1.0748820304870605 ], [ 1.8009059429168701, 1.977262020111084, 0.5849480032920837 ], [ -0.24846899509429932, -2.640777111053467, 0.04221000149846077 ], [ -0.5214290022850037, 0.5867109894752502, 0.12190300226211548 ], [ 1.6288039684295654, 1.4097340106964111, 0.050188999623060226 ], [ 0.3528499901294708, 0.4807020127773285, 0.9624249935150146 ], [ -0.7634400129318237, -1.4178409576416016, -1.8864480257034302 ], [ 0.624239981174469, -1.250784993171692, 0.7620919942855835 ], [ -3.6808741092681885, -0.10245700180530548, 0.05440700054168701 ], [ -0.08020900189876556, -0.26965099573135376, -1.5269049406051636 ], [ -0.19746699929237366, 1.687628984451294, -0.8180580139160156 ], [ 1.1517709493637085, -0.11492700129747391, -2.66585111618042 ], [ -0.09946800023317337, 2.2537999153137207, -5.567060947418213 ], [ -3.628140926361084, 0.7266700267791748, 1.6967359781265259 ], [ 2.009058952331543, 0.9494969844818115, 1.0327500104904175 ], [ -0.501679003238678, 3.4542911052703857, -2.0748090744018555 ], [ 0.5186010003089905, -0.31588101387023926, 2.4687249660491943 ], [ -4.856532096862793, 1.4322270154953003, 1.00803804397583 ], [ 1.4205620288848877, -1.6424440145492554, -1.4022769927978516 ], [ -0.3612540066242218, -3.1187210083007812, -1.4314420223236084 ], [ -0.4340499937534332, 1.397860050201416, -1.2305389642715454 ], [ -2.2354140281677246, -1.3659329414367676, -3.1515870094299316 ], [ 1.0468130111694336, -0.0443280003964901, 2.9814960956573486 ], [ -1.451315999031067, -0.6016319990158081, 1.4174699783325195 ], [ -2.8209660053253174, 0.9647989869117737, 2.4656031131744385 ], [ 0.46084898710250854, 2.3452088832855225, 3.7921159267425537 ], [ -1.9324779510498047, -0.6640110015869141, -0.30480900406837463 ], [ 1.292083978652954, -0.5195630192756653, -0.8255379796028137 ], [ -0.7940890192985535, 2.8967909812927246, -0.4506230056285858 ], [ -4.761163234710693, 0.8710799813270569, -0.01946300081908703 ], [ -1.126958966255188, 2.2385950088500977, 0.34775999188423157 ], [ 1.0255130529403687, 2.0116770267486572, -0.9376699924468994 ], [ -1.6810460090637207, 3.1315200328826904, 0.15551699697971344 ], [ 1.3110769987106323, -1.4580800533294678, 1.0070459842681885 ], [ 0.3272880017757416, -0.268869012594223, -0.3376300036907196 ], [ -0.9836429953575134, 1.6680289506912231, -0.883247971534729 ], [ -0.648809015750885, -0.08450300246477127, 1.9301890134811401 ], [ -0.26009601354599, 2.8048019409179688, 0.0999080017209053 ], [ 2.800076961517334, -3.9313130378723145, 1.363453984260559 ], [ 2.7819879055023193, -1.6458200216293335, 0.8181849718093872 ], [ -1.3366940021514893, 2.3112449645996094, -2.154810905456543 ], [ 0.42135998606681824, 1.349437952041626, 3.0444529056549072 ], [ 0.83502197265625, -2.8536550998687744, -0.07956600189208984 ], [ 0.5238050222396851, -2.7506160736083984, 2.9749810695648193 ], [ 1.5579619407653809, -1.2339359521865845, 3.326992988586426 ], [ 0.20214100182056427, 1.5588300228118896, 3.470371961593628 ], [ 0.46657198667526245, -5.553341865539551, 4.224050045013428 ], [ -0.16897499561309814, 0.058701999485492706, -0.9676790237426758 ], [ 1.5774919986724854, 2.6128690242767334, 1.8750829696655273 ], [ 1.2011189460754395, -0.3495180010795593, -2.405769109725952 ], [ 3.1286680698394775, -1.9168180227279663, -1.8296250104904175 ], [ 2.5285379886627197, 1.3271909952163696, -1.0683189630508423 ], [ -2.458221912384033, -1.6224349737167358, 0.2635419964790344 ] ]
null
[ [ 1.9586933851242065, -23.82048225402832, 0.6161671280860901 ], [ -23.82048225402832, -38.35654067993164, -1.1299406290054321 ], [ 0.6161671280860901, -1.1299406290054321, -8.797451972961426 ] ]
true
null
null
-913.414673
null
3.0488
7.082323
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
MD_6206330277285791203846415
2024-08-16T14:50:25
3897672612360387527285616974205789354014043496521214230146238706736455725535378538469551994891760314273712034691444706644086273442908459895992806574832582
PO_3897672612360387527285616
null
null
null
[ "sys.002_set.000_1617" ]
[ "DS_qgi1kbtdzwmm_0" ]
2023-12-02T02:53:07
10025398222841420603792492546990514241413173053784091394425935856475887720295000683304184114758345105890997671602911249854430540610196937672312002603222409
CO_1002539822284142060379249
HfO2_DPGEN_PRB_2021
[ "Jing Wu", "Yuzhi Zhang", "Linfeng Zhang", "Shi Liu" ]
Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs, including transition barriers between different phases.
[ "Hf", "O" ]
2
28,562
28,564
2,741,376
0
28,562
0
28,562
0
28,562
-933.968798
219.985865
0
2023-12-01T21:57:45
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.3333333333333333, 0.6666666666666666 ]
LGPL-3.0-only
{'source-publication': 'https://doi.org/10.1103/PhysRevB.103.024108', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen', 'other': None}
10.60732/9fbd0fcb
7799736414165241621625261964783760186188150246579514782859771629890475850106172573001873696218774241421388409588991957526755072560548966338654103573772036
DS_qgi1kbtdzwmm_0
HfO2_DPGEN_PRB_2021__Wu-Zhang-Zhang-Liu__DS_qgi1kbtdzwmm_0
Hf32O64
HfO2
A2B
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
2
96
[ [ 10.826399803161621, 0, 0 ], [ 0.1472937911748886, 10.03762149810791, 0 ], [ -0.04559152573347092, -0.024052442982792854, 10.128615379333496 ] ]
[ [ 10.75298023223877, 9.892020225524902, 0.12317000329494476 ], [ 10.857580184936523, 9.974630355834961, 4.772900104522705 ], [ 0.0820700004696846, 5.165420055389404, 10.025899887084961 ], [ 10.678179740905762, 4.987860202789307, 5.108479976654053 ], [ 5.2825798988342285, 0.02524000033736229, 9.776289939880371 ], [ 5.800159931182861, 9.977020263671875, 5.025090217590332 ], [ 5.276559829711914, 5.268459796905518, 9.897299766540527 ], [ 5.534440040588379, 4.978789806365967, 5.061470031738281 ], [ 3.023750066757202, 9.954839706420898, 2.64808988571167 ], [ 2.5823700428009033, 0.0858599990606308, 7.869850158691406 ], [ 2.8969500064849854, 5.066810131072998, 2.924920082092285 ], [ 2.5716800689697266, 4.793459892272949, 7.339000225067139 ], [ 8.016539573669434, 9.903790473937988, 2.1612699031829834 ], [ 8.175970077514648, 0.060589998960494995, 7.390250205993652 ], [ 8.160510063171387, 4.924369812011719, 2.496040105819702 ], [ 8.318440437316895, 5.0105299949646, 7.598639965057373 ], [ 10.67747974395752, 2.5172901153564453, 2.7393999099731445 ], [ 0.040049999952316284, 2.3642098903656006, 7.683619976043701 ], [ 10.772780418395996, 7.118490219116211, 2.974329948425293 ], [ 0.46891000866889954, 7.745580196380615, 7.365799903869629 ], [ 5.548649787902832, 2.522160053253174, 2.2772600650787354 ], [ 5.0813798904418945, 2.5410799980163574, 7.470769882202148 ], [ 5.496660232543945, 7.598110198974609, 2.3447799682617188 ], [ 5.733489990234375, 7.613440036773682, 7.534580230712891 ], [ 2.6951699256896973, 2.642590045928955, 0.26653000712394714 ], [ 2.6347100734710693, 2.2939600944519043, 4.932290077209473 ], [ 2.6396400928497314, 7.5030598640441895, 0.3040100038051605 ], [ 3.077620029449463, 7.4435200691223145, 5.246829986572266 ], [ 7.90008020401001, 2.3567800521850586, 9.817009925842285 ], [ 7.887139797210693, 2.6782801151275635, 5.122719764709473 ], [ 7.919829845428467, 7.5418901443481445, 9.945969581604004 ], [ 8.33434009552002, 7.689770221710205, 4.999020099639893 ], [ 4.437079906463623, 3.8420300483703613, 1.0613700151443481 ], [ 6.9845499992370605, 4.087560176849365, 6.200459957122803 ], [ 4.221030235290527, 8.973489761352539, 1.2527899742126465 ], [ 4.769690036773682, 8.573470115661621, 5.966179847717285 ], [ 9.149109840393066, 3.884629964828491, 4.388110160827637 ], [ 1.5575100183486938, 3.1539700031280518, 6.483099937438965 ], [ 9.22113037109375, 8.711509704589844, 0.9727299809455872 ], [ 9.595459938049316, 9.430290222167969, 6.2455902099609375 ], [ 3.6486001014709473, 3.1445999145507812, 3.3393099308013916 ], [ 3.6406099796295166, 3.7149899005889893, 8.764619827270508 ], [ 4.137060165405273, 8.483180046081543, 3.6990699768066406 ], [ 4.4959001541137695, 8.980090141296387, 8.371809959411621 ], [ 9.846590042114258, 4.281509876251221, 6.812069892883301 ], [ 10.491789817810059, 4.588399887084961, 2.394129991531372 ], [ 9.307209968566895, 8.578530311584473, 3.4625000953674316 ], [ 9.986960411071777, 8.479660034179688, 8.617059707641602 ], [ 4.350959777832031, 1.2665799856185913, 1.6514099836349487 ], [ 3.633270025253296, 1.290429949760437, 6.56751012802124 ], [ 3.932849884033203, 6.595459938049316, 1.9259400367736816 ], [ 4.394350051879883, 6.0048298835754395, 7.072350025177002 ], [ 9.447449684143066, 1.1473699808120728, 1.5495400428771973 ], [ 9.001999855041504, 2.028249979019165, 6.865109920501709 ], [ 9.223660469055176, 6.097789764404297, 1.3116899728775024 ], [ 10.073419570922852, 6.8696699142456055, 5.9012298583984375 ], [ 3.98078989982605, 0.7649000287055969, 4.211410045623779 ], [ 3.8701300621032715, 1.3795499801635742, 9.002869606018066 ], [ 4.148640155792236, 6.124639987945557, 4.177830219268799 ], [ 3.9437100887298584, 6.3715500831604, 9.454859733581543 ], [ 9.614789962768555, 1.4970200061798096, 4.105100154876709 ], [ 9.407870292663574, 0.9825599789619446, 9.109789848327637 ], [ 9.014389991760254, 6.249169826507568, 3.6141600608825684 ], [ 9.245599746704102, 6.231639862060547, 8.76626968383789 ], [ 1.9355700016021729, 4.503029823303223, 1.1276700496673584 ], [ 4.247570037841797, 3.5677199363708496, 5.7103800773620605 ], [ 1.4246799945831299, 9.032190322875977, 1.6810799837112427 ], [ 2.3212199211120605, 8.207130432128906, 6.958040237426758 ], [ 7.545569896697998, 3.624119997024536, 1.1299599409103394 ], [ 9.345100402832031, 3.6826300621032715, 9.080920219421387 ], [ 6.639100074768066, 8.873490333557129, 0.9540600180625916 ], [ 7.069469928741455, 8.834360122680664, 6.269969940185547 ], [ 0.9161999821662903, 3.440160036087036, 4.221260070800781 ], [ 1.1302299499511719, 3.3662400245666504, 9.297490119934082 ], [ 0.8915299773216248, 8.223779678344727, 4.610949993133545 ], [ 1.81427001953125, 8.653400421142578, 8.927680015563965 ], [ 6.161990165710449, 3.6303699016571045, 3.7403600215911865 ], [ 6.744810104370117, 3.734649896621704, 8.506139755249023 ], [ 7.163290023803711, 8.935460090637207, 3.544490098953247 ], [ 7.097020149230957, 8.732669830322266, 8.661910057067871 ], [ 1.3789499998092651, 1.8552299737930298, 1.456719994544983 ], [ 1.1409499645233154, 0.6534500122070312, 6.082489967346191 ], [ 0.5663599967956543, 6.840889930725098, 0.7136300206184387 ], [ 1.6088800430297852, 5.874690055847168, 5.9434099197387695 ], [ 6.6573100090026855, 1.033270001411438, 1.2089200019836426 ], [ 6.634679794311523, 1.4128899574279785, 5.972539901733398 ], [ 6.722859859466553, 6.480179786682129, 0.9322599768638611 ], [ 6.979849815368652, 6.526919841766357, 5.827070236206055 ], [ 1.4157600402832031, 1.086840033531189, 3.6314399242401123 ], [ 1.0595999956130981, 1.0993900299072266, 8.733790397644043 ], [ 1.3579800128936768, 6.078110218048096, 3.6631898880004883 ], [ 1.151419997215271, 5.952330112457275, 8.537819862365723 ], [ 6.782559871673584, 1.1153000593185425, 3.5749099254608154 ], [ 6.41811990737915, 1.1989599466323853, 8.724639892578125 ], [ 6.602369785308838, 6.027780055999756, 3.010590076446533 ], [ 6.783780097961426, 5.949659824371338, 8.813750267028809 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11650569823270592684977290194391252076099709536266671571355302500804624367452677202944620680405979686758916279508655898860688627466897142195989424668686138
1
VASP
DFT-PBE
null
[ [ -0.16405199468135834, -1.5629559755325317, 0.6582549810409546 ], [ 0.710204005241394, 1.8220150470733643, -1.4823219776153564 ], [ -2.437450885772705, -2.775810956954956, 1.3153409957885742 ], [ 0.19664999842643738, -0.7871059775352478, -0.754298985004425 ], [ 0.025293000042438507, -0.7068300247192383, 4.04633092880249 ], [ -0.12706300616264343, 0.9551479816436768, -3.4579670429229736 ], [ 3.462721109390259, -4.466041088104248, 2.2893009185791016 ], [ 2.364439010620117, 1.4987390041351318, -0.009477999992668629 ], [ 1.6216139793395996, 1.453366994857788, -0.3326520025730133 ], [ 0.18302999436855316, 0.2381490021944046, -2.253490924835205 ], [ -0.33907899260520935, -2.83685302734375, -3.5577619075775146 ], [ -0.22826999425888062, 0.22177399694919586, 1.9249169826507568 ], [ 1.8475409746170044, 0.957485020160675, -0.005022000055760145 ], [ -1.7222789525985718, 2.12785005569458, 2.7548251152038574 ], [ 0.912697970867157, 0.6677740216255188, -1.3268940448760986 ], [ -3.085392951965332, -0.733922004699707, 3.1193809509277344 ], [ 1.632058024406433, 0.9278140068054199, -0.6398169994354248 ], [ -1.0296590328216553, 2.219291925430298, 0.7347170114517212 ], [ -3.274796962738037, 1.563297986984253, -5.997649192810059 ], [ -1.1001869440078735, -2.9290380477905273, 0.8581330180168152 ], [ 1.6758660078048706, 0.40481099486351013, -0.2445870041847229 ], [ -0.15549099445343018, -0.13361099362373352, 1.017956018447876 ], [ 3.100857973098755, 1.202712059020996, 0.27680400013923645 ], [ -0.3341419994831085, -0.8880429863929749, -2.5077478885650635 ], [ 0.8451269865036011, 2.5361390113830566, 0.4841749966144562 ], [ 0.045871999114751816, -1.955340027809143, -0.8121200203895569 ], [ -1.8308990001678467, 0.7784150242805481, 0.8653979897499084 ], [ -0.35802799463272095, 1.5610250234603882, 0.15451200306415558 ], [ 0.1966100037097931, 0.9520959854125977, -1.1280620098114014 ], [ -0.1202239990234375, -2.7043979167938232, -1.5064970254898071 ], [ 3.3591949939727783, -3.9419479370117188, 2.5531680583953857 ], [ 0.4600119888782501, 0.4542680084705353, -0.7603440284729004 ], [ 1.6129809617996216, 0.25937899947166443, -0.4024829864501953 ], [ -0.4676330089569092, -0.5744919776916504, -0.5062530040740967 ], [ -2.0266900062561035, -1.0852099657058716, -2.9068329334259033 ], [ -1.73744797706604, -2.2379279136657715, 0.7572889924049377 ], [ -0.37356099486351013, 1.34653902053833, -1.9980260133743286 ], [ 0.41881701350212097, 1.607254981994629, 2.463128089904785 ], [ 1.1851539611816406, 0.9832900166511536, -1.4184919595718384 ], [ 1.6388009786605835, -1.8147720098495483, -2.2410879135131836 ], [ -1.5163630247116089, 2.025146961212158, 0.16661399602890015 ], [ 2.147968053817749, 1.063897967338562, -2.5101780891418457 ], [ -1.6705900430679321, 0.20333200693130493, -0.52251797914505 ], [ -0.04450400173664093, -0.31136301159858704, 1.0300519466400146 ], [ 3.9601058959960938, -0.32151898741722107, -2.373800039291382 ], [ -0.5758500099182129, -2.8399770259857178, -0.6841400265693665 ], [ 4.25969123840332, 1.9920719861984253, 0.882224977016449 ], [ 0.18057100474834442, 2.729871988296509, 0.7412649989128113 ], [ -5.171075820922852, -2.612993001937866, -1.9596400260925293 ], [ 1.4363069534301758, 0.4376319944858551, 0.5623170137405396 ], [ -3.2481460571289062, -2.287903070449829, -2.2850499153137207 ], [ -0.6350250244140625, -0.2114419937133789, -2.0720040798187256 ], [ 1.0343209505081177, 0.7069090008735657, -0.927603006362915 ], [ -1.1593140363693237, -1.8180279731750488, -0.8292440176010132 ], [ -1.0354620218276978, 0.6722679734230042, -2.3485400676727295 ], [ -1.349297046661377, -0.334291011095047, 0.4654969871044159 ], [ -0.4345490038394928, 0.9034119844436646, 0.17644500732421875 ], [ -0.357697993516922, -0.900704026222229, 1.2947429418563843 ], [ -0.3398500084877014, -1.6574419736862183, 1.529189944267273 ], [ -3.129365921020508, 3.4177889823913574, -1.006430983543396 ], [ -1.0185929536819458, -0.7113339900970459, 0.6250119805335999 ], [ -1.9001799821853638, 0.2345779985189438, -1.032127022743225 ], [ 2.6847290992736816, 1.7986149787902832, 4.96245813369751 ], [ 0.7512890100479126, 0.722009003162384, 0.4386900067329407 ], [ 1.1570390462875366, 1.0849260091781616, 0.7875869870185852 ], [ -0.45100200176239014, 0.28584200143814087, 2.768332004547119 ], [ 0.15290699899196625, -0.37862199544906616, -0.1802549958229065 ], [ 1.3562530279159546, 0.6595979928970337, -3.032371997833252 ], [ -1.3810559511184692, -1.1693589687347412, 0.39252299070358276 ], [ -0.14577899873256683, -0.8284940123558044, 0.8275219798088074 ], [ -0.10633599758148193, -1.799752950668335, 0.36430999636650085 ], [ 1.4095540046691895, 1.2849210500717163, 0.6211420297622681 ], [ 1.8299180269241333, 0.5519120097160339, 0.34317299723625183 ], [ -1.5421689748764038, 1.2745319604873657, -2.0975730419158936 ], [ 2.1907339096069336, 0.013047999702394009, -0.6562889814376831 ], [ -1.1064729690551758, -0.1525540053844452, 4.915350914001465 ], [ 2.1810529232025146, 1.0782719850540161, 2.182720899581909 ], [ -1.2413250207901, -2.77384090423584, 1.4334030151367188 ], [ -5.226236820220947, -4.459846019744873, 4.067028999328613 ], [ -0.5305929780006409, 1.3704049587249756, -1.0752190351486206 ], [ -0.7248119711875916, -0.7628210186958313, -1.0416059494018555 ], [ -0.010588999837636948, 0.14007799327373505, 2.4969050884246826 ], [ 3.5165629386901855, 2.8735098838806152, 2.20408296585083 ], [ 1.4918830394744873, 0.17935599386692047, 0.9153270125389099 ], [ 0.3906019926071167, 4.219755172729492, -3.79135799407959 ], [ -2.3049941062927246, -1.4379949569702148, 3.893768072128296 ], [ -2.7816529273986816, -0.7235559821128845, -1.448843002319336 ], [ -1.4126490354537964, -1.6942579746246338, 1.0484390258789062 ], [ -0.4769209921360016, -1.3455359935760498, 0.6805819869041443 ], [ 1.2141079902648926, -2.5805349349975586, 1.3986510038375854 ], [ 2.1705219745635986, -1.1457879543304443, -0.0971129983663559 ], [ 1.5570119619369507, 0.7552220225334167, -1.9965059757232666 ], [ 0.37555500864982605, 2.681204080581665, 0.5034090280532837 ], [ 1.4938770532608032, 1.2918870449066162, -1.7984089851379395 ], [ -1.7241489887237549, 0.047665998339653015, 4.031310081481934 ], [ -0.7731590270996094, 3.955949068069458, -3.0070040225982666 ] ]
null
[ [ -21.24099349975586, 4.719913959503174, -7.024189472198486 ], [ 4.719913959503174, 91.86223602294922, -1.3412028551101685 ], [ -7.024189472198486, -1.3412028551101685, 86.56974029541016 ] ]
true
null
null
-934.575073
null
2.862755
7.984015
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
MD_6206330277285791203846415
2024-08-16T14:13:48
10327378484735321597895524490037688651129034058612220739212083312805235336239547383965539765141269178040644587962605411626544620011298878925666174376216629
PO_1032737848473532159789552
null
null
null
[ "sys.009_set.000_184" ]
[ "DS_qgi1kbtdzwmm_0" ]
2023-12-02T02:53:07
1002642141242492739804527050190874638039406385031757110130193093017375043778867841968948288912898737538409420632284293912240450840557125786836601381391980
CO_1002642141242492739804527
HfO2_DPGEN_PRB_2021
[ "Jing Wu", "Yuzhi Zhang", "Linfeng Zhang", "Shi Liu" ]
Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs, including transition barriers between different phases.
[ "Hf", "O" ]
2
28,562
28,564
2,741,376
0
28,562
0
28,562
0
28,562
-933.968798
219.985865
0
2023-12-01T21:57:45
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.3333333333333333, 0.6666666666666666 ]
LGPL-3.0-only
{'source-publication': 'https://doi.org/10.1103/PhysRevB.103.024108', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen', 'other': None}
10.60732/9fbd0fcb
7799736414165241621625261964783760186188150246579514782859771629890475850106172573001873696218774241421388409588991957526755072560548966338654103573772036
DS_qgi1kbtdzwmm_0
HfO2_DPGEN_PRB_2021__Wu-Zhang-Zhang-Liu__DS_qgi1kbtdzwmm_0
Hf32O64
HfO2
A2B
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
2
96
[ [ 10.068574905395508, 0, 0 ], [ -0.048868000507354736, 11.14560317993164, 0 ], [ 0.39928269386291504, -0.47311636805534363, 10.750842094421387 ] ]
[ [ 1.2975499629974365, 2.6046500205993652, 1.8089900016784668 ], [ 1.34443998336792, 2.5132598876953125, 6.535630226135254 ], [ 1.521049976348877, 8.147330284118652, 1.4255399703979492 ], [ 1.5326100587844849, 7.6062397956848145, 6.6376800537109375 ], [ 6.55063009262085, 2.4170498847961426, 1.299489974975586 ], [ 6.529220104217529, 2.0428600311279297, 6.8473100662231445 ], [ 6.486370086669922, 8.021719932556152, 1.1167500019073486 ], [ 6.663060188293457, 8.397069931030273, 6.335549831390381 ], [ 3.8200700283050537, 11.021149635314941, 1.3903900384902954 ], [ 3.7427799701690674, 10.502449989318848, 6.962609767913818 ], [ 3.910629987716675, 5.188499927520752, 0.9926300048828125 ], [ 4.069270133972168, 4.800909996032715, 7.048490047454834 ], [ 8.878029823303223, 10.30741024017334, 1.4090299606323242 ], [ 9.252889633178711, 10.752349853515625, 6.67756986618042 ], [ 8.8604097366333, 5.223430156707764, 1.509119987487793 ], [ 8.941479682922363, 5.290629863739014, 6.423989772796631 ], [ 4.1105499267578125, 2.8951499462127686, 4.289130210876465 ], [ 3.503070116043091, 2.4825899600982666, 9.457889556884766 ], [ 3.763400077819824, 8.662839889526367, 3.949820041656494 ], [ 3.9075000286102295, 8.086560249328613, 9.541520118713379 ], [ 8.650279998779297, 2.68612003326416, 4.019559860229492 ], [ 9.19534969329834, 2.602289915084839, 9.086219787597656 ], [ 8.735529899597168, 8.23451042175293, 3.908090114593506 ], [ 9.109330177307129, 7.963819980621338, 9.178250312805176 ], [ 1.5426100492477417, 5.805150032043457, 3.999000072479248 ], [ 1.795609951019287, 5.5027899742126465, 9.52737045288086 ], [ 1.561079978942871, 0.47056999802589417, 3.8381800651550293 ], [ 1.428629994392395, -0.24595999717712402, 9.499480247497559 ], [ 6.0121002197265625, 5.842720031738281, 3.996890068054199 ], [ 6.4904398918151855, 5.463650226593018, 9.240610122680664 ], [ 6.5960798263549805, -0.15150000154972076, 4.129119873046875 ], [ 6.570040225982666, -0.2879599928855896, 9.3270902633667 ], [ 9.953390121459961, 3.7489500045776367, 2.085170030593872 ], [ 10.202289581298828, 3.4717600345611572, 7.339590072631836 ], [ 9.812140464782715, 8.898039817810059, 2.304409980773926 ], [ 10.221179962158203, 9.03637981414795, 7.571420192718506 ], [ 5.337090015411377, 4.5868401527404785, 5.15802001953125 ], [ 5.4369797706604, 4.186920166015625, 10.315739631652832 ], [ 4.802340030670166, 9.055689811706543, 2.4850399494171143 ], [ 5.0800700187683105, 8.769709587097168, 7.41618013381958 ], [ 5.327089786529541, 1.1915899515151978, 10.499039649963379 ], [ 5.490419864654541, 1.5541900396347046, 5.272180080413818 ], [ 5.414750099182129, 6.941579818725586, 10.39463996887207 ], [ 5.5591301918029785, 7.637460231781006, 4.843599796295166 ], [ 0.6962299942970276, 1.627150058746338, 10.564640045166016 ], [ 0.44453999400138855, 2.399480104446411, 4.583199977874756 ], [ 0.8344100117683411, 6.93218994140625, 10.55344009399414 ], [ 10.204790115356445, 7.309229850769043, 5.068170070648193 ], [ 5.704669952392578, 0.36803001165390015, 2.292340040206909 ], [ 5.479879856109619, 0.0972599983215332, 7.648200035095215 ], [ 5.337049961090088, 6.2472100257873535, 1.9746700525283813 ], [ 5.242020130157471, 6.096409797668457, 7.9170098304748535 ], [ 0.32262998819351196, 0.8873800039291382, 2.2453999519348145 ], [ 0.6211199760437012, 0.6892499923706055, 7.698800086975098 ], [ 0.2862899899482727, 6.303369998931885, 2.3550000190734863 ], [ 10.032190322875977, 6.483459949493408, 7.716310024261475 ], [ 10.100890159606934, 4.663290023803711, 5.00786018371582 ], [ 0.6450799703598022, 4.079160213470459, 9.833459854125977 ], [ 0.6100800037384033, 10.628849983215332, 5.247509956359863 ], [ 10.3201904296875, 9.674539566040039, 10.661540031433105 ], [ 4.978950023651123, 2.865540027618408, 7.469850063323975 ], [ 4.901100158691406, 3.4882500171661377, 2.4330101013183594 ], [ 4.760240077972412, 10.332690238952637, 4.7610602378845215 ], [ 5.079480171203613, 9.831399917602539, 10.354339599609375 ], [ 3.0136799812316895, 1.608590006828308, 2.957550048828125 ], [ 2.7651898860931396, 1.622789978981018, 7.911240100860596 ], [ 2.534290075302124, 7.447120189666748, 3.1047699451446533 ], [ 2.4123899936676025, 7.050059795379639, 8.428449630737305 ], [ 7.660860061645508, 1.2220799922943115, 3.1175200939178467 ], [ 7.9036102294921875, 1.0805200338363647, 8.511549949645996 ], [ 7.686180114746094, 6.711040019989014, 2.7776899337768555 ], [ 7.540289878845215, 7.396140098571777, 7.967249870300293 ], [ 2.586469888687134, 3.832789897918701, 0.40707001090049744 ], [ 2.968950033187866, 3.511470079421997, 6.02239990234375 ], [ 2.442850112915039, 9.195799827575684, 0.3023900091648102 ], [ 2.8748199939727783, 8.973420143127441, 5.957210063934326 ], [ 7.634300231933594, 3.6052300930023193, 0.013890000060200691 ], [ 7.851029872894287, 3.5604898929595947, 5.532159805297852 ], [ 7.769740104675293, 9.254599571228027, 0.15762999653816223 ], [ 8.105079650878906, 9.424799919128418, 5.336870193481445 ], [ 2.528980016708374, 4.004849910736084, 3.41117000579834 ], [ 3.0161399841308594, 4.257800102233887, 8.634010314941406 ], [ 2.517899990081787, 10.247469902038574, 2.7503700256347656 ], [ 3.0277600288391113, 10.218449592590332, 8.791729927062988 ], [ 7.598999977111816, 3.837480068206787, 2.8193399906158447 ], [ 7.883039951324463, 4.1661601066589355, 8.053000450134277 ], [ 7.3701300621032715, 9.38601016998291, 2.912179946899414 ], [ 7.908390045166016, 9.850760459899902, 8.285320281982422 ], [ 2.873260021209717, 0.95305997133255, 5.192870140075684 ], [ 2.622339963912964, 0.8857600092887878, 0.2514199912548065 ], [ 2.7553699016571045, 6.306009769439697, 5.599470138549805 ], [ 2.5442299842834473, 6.598420143127441, 0.3351599872112274 ], [ 7.922339916229248, 0.6093199849128723, 5.839560031890869 ], [ 7.521870136260986, 0.5834400057792664, 0.32030999660491943 ], [ 7.617249965667725, 6.692309856414795, 5.645790100097656 ], [ 7.629049777984619, 6.723199844360352, 0.03782999888062477 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12987966720299717264680857334247322722370956374879319790067848773172661491843214872689430181705858299665065984306617963704184518737027297899688377142429556
1
VASP
DFT-PBE
null
[ [ 3.6877059936523438, -2.4503109455108643, -3.2312629222869873 ], [ 5.290372848510742, -6.305944919586182, -4.486904144287109 ], [ -4.195923805236816, -3.7566800117492676, 2.4192070960998535 ], [ -1.7621129751205444, 1.4400080442428589, 0.3213370144367218 ], [ -0.7473139762878418, -2.9684340953826904, -0.05974999815225601 ], [ 2.750775098800659, -1.2765170335769653, -0.6149770021438599 ], [ -1.5858429670333862, -0.6802639961242676, 2.0153720378875732 ], [ -0.021544000133872032, -1.7710219621658325, 3.8919270038604736 ], [ 2.2035069465637207, 0.8471540212631226, 0.06861700117588043 ], [ 0.6920660138130188, 1.696207046508789, -2.637428045272827 ], [ 0.9763339757919312, -0.014333999715745449, 2.590517997741699 ], [ 0.406266987323761, -0.7136759757995605, -2.601918935775757 ], [ -3.984666109085083, 6.683450222015381, 0.9875829815864563 ], [ 1.7494089603424072, -2.04292893409729, 1.9608670473098755 ], [ -1.7029130458831787, 0.9040499925613403, -0.14436499774456024 ], [ -0.8579580187797546, -0.843326985836029, 1.0355110168457031 ], [ -1.4372739791870117, -2.5706770420074463, -1.025136947631836 ], [ 3.569192886352539, -3.374690055847168, 0.5200999975204468 ], [ 1.7453080415725708, 2.619429111480713, 3.0686280727386475 ], [ 2.4645419120788574, 1.6474820375442505, -0.97946697473526 ], [ 0.8086439967155457, 0.33489400148391724, 0.07376399636268616 ], [ 0.7647619843482971, 0.7969939708709717, 2.112485885620117 ], [ 0.9204400181770325, -3.4606668949127197, -0.7977210283279419 ], [ -0.2383829951286316, 0.8094589710235596, -2.248281955718994 ], [ -1.7383370399475098, -2.5163350105285645, 0.06142999976873398 ], [ -3.0782110691070557, 1.3921680450439453, 1.9066989421844482 ], [ -0.09449899941682816, -0.8791710138320923, 1.455778956413269 ], [ -0.9451199769973755, 3.581428050994873, 2.0234920978546143 ], [ 3.2688770294189453, 2.745145082473755, -3.1127820014953613 ], [ 3.2354609966278076, 0.6740210056304932, -0.0933620035648346 ], [ -1.6488529443740845, 0.9589930176734924, -1.1005109548568726 ], [ 0.6419389843940735, 0.6221039891242981, 2.5057239532470703 ], [ -1.461899995803833, 0.7844060063362122, 1.0558580160140991 ], [ -4.707626819610596, 3.2208380699157715, 3.7669150829315186 ], [ 1.963258981704712, -1.1871730089187622, 1.7129260301589966 ], [ 0.9176309704780579, -0.6323180198669434, 1.4081549644470215 ], [ -2.5878639221191406, -1.8859920501708984, 1.9860680103302002 ], [ -0.15467500686645508, -0.6149399876594543, -1.2680870294570923 ], [ 1.6387989521026611, -0.7809150218963623, -3.964621067047119 ], [ -1.8408420085906982, 0.4708470106124878, 1.516808032989502 ], [ 1.510807991027832, 2.204261064529419, 0.07518000155687332 ], [ 0.7511669993400574, 1.110077977180481, -1.8761509656906128 ], [ 0.6278970241546631, 1.0781790018081665, 0.07150399684906006 ], [ -2.1313769817352295, -0.927075982093811, -1.8464690446853638 ], [ 0.18450100719928741, -1.0603890419006348, -2.0332419872283936 ], [ 1.822213053703308, -2.672926902770996, 0.6317859888076782 ], [ -2.9452009201049805, 1.665755033493042, -0.05212799832224846 ], [ 1.4925609827041626, 0.3248319923877716, -0.18928900361061096 ], [ -2.193084955215454, 1.0027940273284912, -0.1189740002155304 ], [ 1.1763490438461304, 2.082551956176758, -0.22699199616909027 ], [ -0.1517930030822754, 0.09202799946069717, 2.1057300567626953 ], [ -0.24187299609184265, -0.38780999183654785, -0.036233000457286835 ], [ -0.7781530022621155, -0.3141779899597168, -0.14173300564289093 ], [ -1.483854055404663, 0.4974749982357025, 1.0620390176773071 ], [ 0.24352900683879852, -0.4654589891433716, 0.1183210015296936 ], [ 0.7046110033988953, -1.0464609861373901, 0.6242499947547913 ], [ 1.2153400182724, 2.1134800910949707, -1.0636769533157349 ], [ -3.400995969772339, -1.0180020332336426, 0.8865489959716797 ], [ -2.0980188846588135, -1.0789929628372192, 0.48777100443840027 ], [ 3.35575795173645, 0.011055000126361847, -4.0542778968811035 ], [ -1.3599950075149536, 3.4323930740356445, 2.571186065673828 ], [ 1.0561829805374146, 0.1764799952507019, -0.5104039907455444 ], [ 1.0183900594711304, -0.991379976272583, 1.5342270135879517 ], [ 0.23155899345874786, -2.8191089630126953, -0.007335000205785036 ], [ -0.08578400313854218, 1.0825109481811523, -2.4775760173797607 ], [ -0.2603969871997833, -0.5127390027046204, 0.9434930086135864 ], [ -1.4982819557189941, -2.0414769649505615, -1.0644489526748657 ], [ 2.3270370960235596, 1.8513710498809814, -1.3368580341339111 ], [ 1.366947054862976, 0.7888789772987366, -0.2021069973707199 ], [ 0.33363598585128784, 3.8794100284576416, -1.1759699583053589 ], [ 0.595553994178772, 0.35390299558639526, 0.04865499958395958 ], [ 0.6878510117530823, -1.072111964225769, 2.322715997695923 ], [ -1.318485975265503, -0.6745669841766357, 1.4743150472640991 ], [ -0.25261399149894714, 0.7104480266571045, -1.4899539947509766 ], [ 2.901798963546753, 3.1306068897247314, -2.7922070026397705 ], [ -1.1557209491729736, -0.42123401165008545, -0.00930699985474348 ], [ 0.8083999752998352, 0.20593200623989105, 0.3066839873790741 ], [ -1.2802220582962036, -0.5585560202598572, 1.7209570407867432 ], [ -1.8839930295944214, -2.22855806350708, -0.5248370170593262 ], [ -0.9680460095405579, 0.09238699823617935, 0.3003399968147278 ], [ -1.2510099411010742, 3.093743085861206, -0.5619029998779297 ], [ 1.3967289924621582, -0.24491100013256073, -1.034409999847412 ], [ -0.5162820219993591, -2.69942307472229, 0.6351950168609619 ], [ 0.17350800335407257, -2.5943119525909424, -1.186589002609253 ], [ -0.8724510073661804, 2.535537004470825, -2.1969621181488037 ], [ -1.0358599424362183, 0.6228970289230347, 1.3591749668121338 ], [ 0.29776298999786377, 0.5541549921035767, -1.090790033340454 ], [ 0.8020179867744446, -1.5866739749908447, -0.7405359745025635 ], [ 0.6299039721488953, 0.6475750207901001, 3.0337820053100586 ], [ -2.7262730598449707, 1.0511620044708252, -1.2253680229187012 ], [ -0.08749700337648392, -0.9469199776649475, 0.5689679980278015 ], [ 2.1908280849456787, -0.8130379915237427, 0.638493001461029 ], [ -2.0599091053009033, 2.4299681186676025, -1.8009660243988037 ], [ -0.5956910252571106, 1.5023280382156372, 0.6031169891357422 ], [ 0.24189800024032593, -1.4062000513076782, -2.1670360565185547 ], [ -0.41530799865722656, -1.2444250583648682, -0.9889019727706909 ] ]
null
[ [ 17.144819259643555, 10.759154319763184, -31.52499008178711 ], [ 10.759154319763184, 3.3205554485321045, 7.406219005584717 ], [ -31.52499008178711, 7.406219005584717, -37.111907958984375 ] ]
true
null
null
-937.11969
null
2.812046
9.374716
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
MD_6206330277285791203846415
2024-08-16T14:33:44
8584256678141332737179771864886221037693998543863682320736687756343749430601475163395919771825640059734293755753184945372070730934146831399381036993787484
PO_8584256678141332737179771
null
null
null
[ "sys.000_set.000_1026" ]
[ "DS_qgi1kbtdzwmm_0" ]
2023-12-02T02:53:07
10028622013597794621253821662893662980215383118936901509700653143939822615674182140280976774972719149481787700616149534307684238734347063477181954019946481
CO_1002862201359779462125382
HfO2_DPGEN_PRB_2021
[ "Jing Wu", "Yuzhi Zhang", "Linfeng Zhang", "Shi Liu" ]
Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs, including transition barriers between different phases.
[ "Hf", "O" ]
2
28,562
28,564
2,741,376
0
28,562
0
28,562
0
28,562
-933.968798
219.985865
0
2023-12-01T21:57:45
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.3333333333333333, 0.6666666666666666 ]
LGPL-3.0-only
{'source-publication': 'https://doi.org/10.1103/PhysRevB.103.024108', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen', 'other': None}
10.60732/9fbd0fcb
7799736414165241621625261964783760186188150246579514782859771629890475850106172573001873696218774241421388409588991957526755072560548966338654103573772036
DS_qgi1kbtdzwmm_0
HfO2_DPGEN_PRB_2021__Wu-Zhang-Zhang-Liu__DS_qgi1kbtdzwmm_0
Hf32O64
HfO2
A2B
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
2
96
[ [ 10.390100479125977, 0, 0 ], [ 0.021741295233368874, 10.323549270629883, 0 ], [ -0.07173746824264526, 0.13774505257606506, 10.673742294311523 ] ]
[ [ 0.30112001299858093, 10.443140029907227, 10.24728012084961 ], [ 10.254079818725586, 10.275139808654785, 4.789599895477295 ], [ 10.318249702453613, 5.0744099617004395, 10.655289649963379 ], [ 10.2816801071167, 5.465700149536133, 5.261439800262451 ], [ 5.386980056762695, 10.180680274963379, 10.561479568481445 ], [ 5.062779903411865, 10.24783992767334, 5.254570007324219 ], [ 5.457650184631348, 5.375420093536377, 0.16202999651432037 ], [ 5.047820091247559, 5.46304988861084, 5.686069965362549 ], [ 2.817770004272461, 10.292539596557617, 2.6679999828338623 ], [ 2.8912599086761475, 0.1548600047826767, 7.832600116729736 ], [ 2.7697699069976807, 5.33158016204834, 2.6578800678253174 ], [ 2.1894099712371826, 5.108699798583984, 8.144189834594727 ], [ 7.851530075073242, 0.11973000317811966, 2.6491799354553223 ], [ 7.55157995223999, 0.4426800012588501, 8.075139999389648 ], [ 7.598420143127441, 5.037879943847656, 2.727139949798584 ], [ 7.813169956207275, 5.30879020690918, 8.064669609069824 ], [ -0.005890000145882368, 2.852099895477295, 2.7623798847198486 ], [ 0.1559700071811676, 2.187809944152832, 7.514249801635742 ], [ 0.11148999631404877, 7.473939895629883, 2.327130079269409 ], [ 9.864740371704102, 8.003649711608887, 7.870649814605713 ], [ 5.208020210266113, 2.3623199462890625, 2.567310094833374 ], [ 5.195499897003174, 2.850069999694824, 8.324130058288574 ], [ 5.3780198097229, 7.591660022735596, 2.52266001701355 ], [ 4.973909854888916, 7.6668701171875, 8.088370323181152 ], [ 2.6264700889587402, 2.4018099308013916, 10.548179626464844 ], [ 2.4312000274658203, 2.6812500953674316, 5.115570068359375 ], [ 2.988640069961548, 7.903120040893555, 0.17680999636650085 ], [ 2.3541100025177, 7.669600009918213, 5.396969795227051 ], [ 7.848629951477051, 2.681619882583618, 0.06611000001430511 ], [ 7.5165300369262695, 2.9060399532318115, 5.543139934539795 ], [ 7.926050186157227, 7.919740200042725, 0.09774000197649002 ], [ 7.425159931182861, 8.096590042114258, 5.327579975128174 ], [ 4.022749900817871, 3.9820001125335693, 1.894260048866272 ], [ 3.677190065383911, 3.8017399311065674, 7.129340171813965 ], [ 4, 9.05111026763916, 1.3266700506210327 ], [ 3.6778600215911865, 9.029339790344238, 6.794260025024414 ], [ 9.030960083007812, 4.141439914703369, 4.229990005493164 ], [ 9.086640357971191, 4.078149795532227, 9.617759704589844 ], [ 8.720450401306152, 9.400199890136719, 1.143239974975586 ], [ 8.62516975402832, 9.427490234375, 6.85713005065918 ], [ 3.858380079269409, 4.306399822235107, 4.570990085601807 ], [ 3.7429699897766113, 3.8872499465942383, 9.797249794006348 ], [ 3.2810099124908447, 9.40939998626709, 4.308460235595703 ], [ 3.7809600830078125, 9.187450408935547, 9.503140449523926 ], [ 8.85929012298584, 4.123909950256348, 6.952730178833008 ], [ 8.909939765930176, 4.208710193634033, 1.4253499507904053 ], [ 8.765449523925781, 9.359100341796875, 4.09876012802124 ], [ 9.228340148925781, 9.185250282287598, 9.571209907531738 ], [ 4.110690116882324, 1.3788399696350098, 1.123110055923462 ], [ 4.496570110321045, 1.2652499675750732, 6.82459020614624 ], [ 4.139920234680176, 6.615829944610596, 1.1153899431228638 ], [ 3.5566999912261963, 6.441770076751709, 6.600190162658691 ], [ 9.291430473327637, 1.0995800495147705, 3.22625994682312 ], [ 9.424670219421387, 0.9640700221061707, 8.547340393066406 ], [ 9.517120361328125, 6.886960029602051, 0.41732001304626465 ], [ 8.953100204467773, 6.7423200607299805, 6.191549777984619 ], [ 3.630350112915039, 1.784890055656433, 3.760420083999634 ], [ 4.094220161437988, 1.5294599533081055, 9.191229820251465 ], [ 3.9663400650024414, 6.609449863433838, 3.7811200618743896 ], [ 3.6889901161193848, 6.549870014190674, 9.369099617004395 ], [ 9.177969932556152, 1.6677500009536743, 5.725820064544678 ], [ 9.415929794311523, 1.4121299982070923, 0.3158000111579895 ], [ 9.165590286254883, 6.657440185546875, 3.5127201080322266 ], [ 8.822429656982422, 6.7454400062561035, 8.996219635009766 ], [ 0.9604300260543823, 3.383549928665161, 0.8454099893569946 ], [ 1.1625399589538574, 4.033609867095947, 5.823480129241943 ], [ 1.0849699974060059, 8.708600044250488, 0.4068700075149536 ], [ 0.5045199990272522, 8.200340270996094, 5.500770092010498 ], [ 6.250830173492432, 3.9092400074005127, 1.1192100048065186 ], [ 6.157660007476807, 4.193880081176758, 6.331240177154541 ], [ 6.464139938354492, 9.150799751281738, 1.1538200378417969 ], [ 6.349120140075684, 9.503680229187012, 6.552430152893066 ], [ 1.5933599472045898, 3.598059892654419, 3.4006500244140625 ], [ 0.8154299855232239, 3.7431299686431885, 8.527440071105957 ], [ 1.0580500364303589, 9.138669967651367, 2.913520097732544 ], [ 0.9808200001716614, 9.094300270080566, 8.359820365905762 ], [ 6.695169925689697, 3.41756010055542, 3.4842100143432617 ], [ 6.339179992675781, 4.23976993560791, 9.125100135803223 ], [ 6.096549987792969, 9.153510093688965, 3.819509983062744 ], [ 6.252820014953613, 9.432660102844238, 8.944379806518555 ], [ 1.770509958267212, 1.0391700267791748, 1.164389967918396 ], [ 1.5342899560928345, 1.1044199466705322, 6.331510066986084 ], [ 1.301609992980957, 6.082129955291748, 1.7452000379562378 ], [ 0.8799399733543396, 6.303120136260986, 7.184450149536133 ], [ 6.945300102233887, 1.675950050354004, 1.6969300508499146 ], [ 6.582590103149414, 1.7935700416564941, 6.8095598220825195 ], [ 6.998119831085205, 6.74045991897583, 1.7197799682617188 ], [ 6.351109981536865, 6.885499954223633, 6.810689926147461 ], [ 1.4455100297927856, 1.350219964981079, 3.8461499214172363 ], [ 1.5760799646377563, 1.3936200141906738, 9.20930004119873 ], [ 1.43218994140625, 6.39484977722168, 4.0135698318481445 ], [ 1.2061200141906738, 5.963019847869873, 9.615269660949707 ], [ 7.020140171051025, 0.9913100004196167, 4.398970127105713 ], [ 6.606379985809326, 1.5407500267028809, 9.561619758605957 ], [ 6.462289810180664, 6.470449924468994, 4.088180065155029 ], [ 6.35899019241333, 6.767020225524902, 9.603400230407715 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8222950683484691557500098095211009396719312251967393998225201046129636680329961728402986566155145685535359001825823315977957796954160153978533576668415909
1
VASP
DFT-PBE
null
[ [ -2.568325996398926, 0.8775219917297363, 0.2969149947166443 ], [ 1.7012360095977783, 1.7743690013885498, 0.477292001247406 ], [ 0.3617039918899536, 0.7758550047874451, 1.2530269622802734 ], [ -0.746330976486206, 1.8268450498580933, 0.44823700189590454 ], [ -3.5394890308380127, 4.929802894592285, -1.8942710161209106 ], [ 0.6767439842224121, 2.5982909202575684, 1.608989953994751 ], [ -3.100476026535034, -2.425286054611206, -3.2518999576568604 ], [ -4.116161823272705, 0.8897500038146973, -4.885412216186523 ], [ -3.7981269359588623, 3.9862871170043945, -2.067965030670166 ], [ -0.32372599840164185, 2.5174739360809326, 1.1582980155944824 ], [ 2.825282096862793, -3.3132259845733643, 3.84745192527771 ], [ 1.0331599712371826, 0.02627900056540966, -0.9031400084495544 ], [ -2.6183409690856934, -1.1098580360412598, -0.9488210082054138 ], [ 0.6007760167121887, -1.8859059810638428, -2.9284069538116455 ], [ 2.0052249431610107, -0.607342004776001, 2.054457902908325 ], [ 0.7670829892158508, 0.528656005859375, 0.3291029930114746 ], [ -0.3725689947605133, -1.562932014465332, -2.4397099018096924 ], [ -0.7379909753799438, 1.5791690349578857, -0.9592220187187195 ], [ -1.3474910259246826, 1.9823440313339233, -0.6435250043869019 ], [ 0.4352549910545349, 0.35552701354026794, -1.9083759784698486 ], [ -0.8532189726829529, 3.498613119125366, -0.6212679743766785 ], [ -3.2140960693359375, 0.25540900230407715, -3.719109058380127 ], [ 0.0546410009264946, 1.1451829671859741, 3.1609749794006348 ], [ -0.903095006942749, 0.8097440004348755, 1.0476100444793701 ], [ -0.013163000345230103, 1.4876480102539062, 1.7753829956054688 ], [ 1.6550439596176147, 1.9186110496520996, 0.0007619999814778566 ], [ -5.399273872375488, -1.8858840465545654, -4.0121917724609375 ], [ 0.23335500061511993, -0.103923000395298, -1.022202968597412 ], [ 2.2098629474639893, -0.12770800292491913, 0.5527380108833313 ], [ 2.2362499237060547, -1.3544689416885376, -3.329258918762207 ], [ 2.8550069332122803, 0.6074010133743286, -2.480664014816284 ], [ 2.47762393951416, 0.34104201197624207, 0.9868599772453308 ], [ -0.30988600850105286, 0.004007000010460615, -0.13330000638961792 ], [ 0.23659999668598175, 0.038596998900175095, 1.009883999824524 ], [ 0.5015140175819397, 1.215095043182373, 2.6847009658813477 ], [ 0.6109330058097839, -1.6043579578399658, -0.5150079727172852 ], [ 0.6020069718360901, -0.5357660055160522, -1.0373120307922363 ], [ -4.452147960662842, -0.9190790057182312, -1.6700630187988281 ], [ 1.761855959892273, -0.9796259999275208, 2.016587018966675 ], [ 1.4901390075683594, -1.8442829847335815, -0.5254719853401184 ], [ -0.5107460021972656, -0.6675440073013306, -0.00661400007084012 ], [ 1.1596059799194336, 1.775339961051941, 0.054726000875234604 ], [ 1.4456340074539185, -1.7460039854049683, 2.3452579975128174 ], [ 0.644707977771759, 0.5954700112342834, -0.9385849833488464 ], [ 0.009100000374019146, -1.3057069778442383, -1.0130549669265747 ], [ -0.21557599306106567, -0.907600998878479, 1.906108021736145 ], [ -1.7848999500274658, -3.91743803024292, 1.1590319871902466 ], [ -2.4965059757232666, -1.3231849670410156, -1.243412971496582 ], [ 2.641407012939453, -1.5678240060806274, 0.2212049961090088 ], [ -3.575930118560791, -2.0650410652160645, -1.7438329458236694 ], [ 1.0714889764785767, -1.398041009902954, 2.2939751148223877 ], [ 0.2884550094604492, 1.1723129749298096, 1.4556000232696533 ], [ 4.3067851066589355, 3.3592429161071777, -0.05383799970149994 ], [ 0.04149100184440613, 1.9864599704742432, -0.9078320264816284 ], [ 0.919812023639679, -1.3012100458145142, 4.286196231842041 ], [ -2.25821590423584, 0.33240899443626404, 0.37629300355911255 ], [ 4.14926290512085, -2.775624990463257, -0.8103640079498291 ], [ -1.681419014930725, -3.174314022064209, 1.1120020151138306 ], [ 0.36485999822616577, 2.3989439010620117, -0.7536600232124329 ], [ 1.4608819484710693, 1.0902739763259888, -1.4120210409164429 ], [ 2.2293829917907715, -0.3693220019340515, 1.5407689809799194 ], [ -1.3847359418869019, 1.5117590427398682, 0.5645549893379211 ], [ -0.491007000207901, -1.1605149507522583, -0.40075600147247314 ], [ -1.3540890216827393, -1.1869479417800903, -1.689121961593628 ], [ 0.5239459872245789, 0.43182098865509033, 0.40143701434135437 ], [ -0.6578050255775452, -0.8832700252532959, 1.1859960556030273 ], [ 3.0255041122436523, -2.161147117614746, 1.048774003982544 ], [ 0.4419640004634857, 3.1093850135803223, 0.6619709730148315 ], [ 2.3311240673065186, 0.846705973148346, -0.29050201177597046 ], [ 3.447200059890747, -1.9317339658737183, 2.3758509159088135 ], [ -0.5894669890403748, -1.8343909978866577, 1.4073649644851685 ], [ -1.2759660482406616, -1.5940920114517212, -1.9922800064086914 ], [ 0.8684999942779541, 2.7291479110717773, -0.053676001727581024 ], [ 1.2041879892349243, -0.9939129948616028, -0.22123000025749207 ], [ 0.5851449966430664, 0.6949710249900818, 1.1587769985198975 ], [ 3.383284091949463, 2.3045589923858643, -0.08858100324869156 ], [ -0.046918001025915146, 1.5325349569320679, 2.377060890197754 ], [ 1.50962495803833, 1.0525540113449097, 0.874118983745575 ], [ -0.5899189710617065, -2.134913921356201, -0.5971390008926392 ], [ 0.10798200219869614, -1.7084259986877441, 1.0700960159301758 ], [ -1.435359001159668, -2.1327860355377197, 0.08921399712562561 ], [ 0.2671239972114563, -0.21502099931240082, 2.074747085571289 ], [ -0.564786970615387, -0.008809000253677368, -3.7866430282592773 ], [ 0.23919400572776794, 0.5690490007400513, -1.8777719736099243 ], [ -0.37891799211502075, -1.445788025856018, -1.188385009765625 ], [ 2.1600520610809326, -0.23728500306606293, 3.5944008827209473 ], [ -1.4131920337677002, -1.2458570003509521, -2.1020278930664062 ], [ -0.6219149827957153, -0.4590260088443756, 0.730705976486206 ], [ -3.4188969135284424, -1.8638290166854858, 0.3809570074081421 ], [ -0.6809800267219543, -1.615854024887085, -2.1344149112701416 ], [ -0.27708300948143005, -0.27080801129341125, 2.2562639713287354 ], [ 1.8718140125274658, 1.877485990524292, 0.6592299938201904 ], [ -3.450748920440674, 1.2830400466918945, 0.5016589760780334 ], [ 0.28328800201416016, 0.25902798771858215, 1.0361679792404175 ], [ -0.07010199874639511, -0.0711589977145195, 1.1324089765548706 ], [ -0.67501300573349, 1.0520650148391724, 0.1601489931344986 ] ]
null
[ [ 8.34555435180664, -5.500547885894775, 1.9128708839416504 ], [ -5.500547885894775, 9.083901405334473, -4.651939868927002 ], [ 1.9128708839416504, -4.651939868927002, 12.442903518676758 ] ]
true
null
null
-939.704956
null
2.822894
6.986158
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
MD_6206330277285791203846415
2024-08-16T14:12:06
1464543695819926618863838553485265010539179701030632763777460705713368552676156693007135327551474133936535583034514633544714677390723760929084937633587657
PO_1464543695819926618863838
null
null
null
[ "sys.007_set.000_2351" ]
[ "DS_qgi1kbtdzwmm_0" ]
2023-12-02T02:53:08
10031598082715722364252381962573164502647255874525105407390760580694672867227493807976461204908578345606586680176214514972534670255981298000719318033116201
CO_1003159808271572236425238
HfO2_DPGEN_PRB_2021
[ "Jing Wu", "Yuzhi Zhang", "Linfeng Zhang", "Shi Liu" ]
Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs, including transition barriers between different phases.
[ "Hf", "O" ]
2
28,562
28,564
2,741,376
0
28,562
0
28,562
0
28,562
-933.968798
219.985865
0
2023-12-01T21:57:45
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.3333333333333333, 0.6666666666666666 ]
LGPL-3.0-only
{'source-publication': 'https://doi.org/10.1103/PhysRevB.103.024108', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen', 'other': None}
10.60732/9fbd0fcb
7799736414165241621625261964783760186188150246579514782859771629890475850106172573001873696218774241421388409588991957526755072560548966338654103573772036
DS_qgi1kbtdzwmm_0
HfO2_DPGEN_PRB_2021__Wu-Zhang-Zhang-Liu__DS_qgi1kbtdzwmm_0
Hf32O64
HfO2
A2B
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
2
96
[ [ 9.635747909545898, 0, 0 ], [ 0.10305426269769669, 10.073707580566406, 0 ], [ 0.26844802498817444, 0.0872068777680397, 10.02588176727295 ] ]
[ [ 2.928109884262085, 5.189489841461182, 2.386169910430908 ], [ 2.3981499671936035, 5.078639984130859, 7.696750164031982 ], [ 2.517899990081787, 0.03954000025987625, 2.1957600116729736 ], [ 3.075629949569702, 9.903770446777344, 7.075270175933838 ], [ 9.633720397949219, 2.380850076675415, 1.8053200244903564 ], [ 0.26638999581336975, 2.62814998626709, 7.442339897155762 ], [ 9.252050399780273, 7.5777201652526855, 2.0187299251556396 ], [ 0.750789999961853, 7.779399871826172, 7.345479965209961 ], [ 7.521490097045898, 2.6275999546051025, 4.842160224914551 ], [ 7.5871100425720215, 2.9557199478149414, 9.886969566345215 ], [ 7.9703497886657715, 7.564459800720215, 5.120429992675781 ], [ 7.2322001457214355, 7.763669967651367, 9.859379768371582 ], [ 5.177430152893066, 4.895430088043213, 4.889920234680176 ], [ 5.235720157623291, 5.055669784545898, 9.625060081481934 ], [ 5.118199825286865, 0.2611899971961975, 4.9644598960876465 ], [ 4.9708099365234375, 0.226610004901886, 9.564820289611816 ], [ 5.413839817047119, 2.723629951477051, 2.1530399322509766 ], [ 4.764009952545166, 2.5508999824523926, 7.268139839172363 ], [ 4.8915300369262695, 7.953919887542725, 2.617539882659912 ], [ 5.1872100830078125, 7.567560195922852, 7.299839973449707 ], [ 7.417059898376465, 5.181310176849365, 2.352790117263794 ], [ 7.556340217590332, 5.131750106811523, 7.297560214996338 ], [ 7.084969997406006, 9.937870025634766, 2.5615100860595703 ], [ 7.731639862060547, 10.118269920349121, 7.280370235443115 ], [ 9.633359909057617, 5.09158992767334, 4.538259983062744 ], [ 0.35047999024391174, 5.011630058288574, 0.20667999982833862 ], [ 0.1633400022983551, 0.16986000537872314, 4.59991979598999 ], [ 0.544219970703125, 9.995969772338867, 9.720970153808594 ], [ 2.3133599758148193, 2.7917098999023438, 5.098519802093506 ], [ 2.927449941635132, 2.582979917526245, 0.09329000115394592 ], [ 2.7855000495910645, 7.5885701179504395, 4.929009914398193 ], [ 3.1317999362945557, 7.665040016174316, 9.97620964050293 ], [ 8.627610206604004, 3.9261600971221924, 1.1163300275802612 ], [ 7.5567498207092285, 4.596320152282715, 5.549799919128418 ], [ 8.891169548034668, 8.308070182800293, 8.75133991241455 ], [ 8.378399848937988, 8.896050453186035, 3.6240200996398926 ], [ 3.49330997467041, 1.411579966545105, 5.6103901863098145 ], [ 7.969240188598633, 2.042799949645996, 7.499879837036133 ], [ 5.475100040435791, 6.141900062561035, 3.3854000568389893 ], [ 4.117909908294678, 6.525450229644775, 8.421429634094238 ], [ 3.8257899284362793, 4.247350215911865, 6.40871000289917 ], [ 4.163129806518555, 3.809149980545044, 0.936020016670227 ], [ 3.9214799404144287, 9.543510437011719, 3.5142500400543213 ], [ 3.496340036392212, 1.3398900032043457, 8.763079643249512 ], [ 6.874629974365234, 1.4605300426483154, 1.242799997329712 ], [ 7.228030204772949, 0.4844200015068054, 5.115119934082031 ], [ 6.906720161437988, 7.139790058135986, 1.8295199871063232 ], [ 9.308469772338867, 6.3545098304748535, 6.490690231323242 ], [ 9.039730072021484, 3.752739906311035, 3.233609914779663 ], [ 8.776379585266113, 4.331779956817627, 8.577790260314941 ], [ 8.60027027130127, 9.25918960571289, 1.1390800476074219 ], [ 9.185449600219727, 9.062520027160645, 5.9519500732421875 ], [ 4.047329902648926, 1.3397799730300903, 1.4572199583053589 ], [ 2.155479907989502, 2.126120090484619, 7.081009864807129 ], [ 3.174099922180176, 7.15077018737793, 2.6969099044799805 ], [ 6.066619873046875, 6.195340156555176, 6.136079788208008 ], [ 2.066620111465454, 1.3415800333023071, 3.910399913787842 ], [ 9.309809684753418, 1.867840051651001, 9.879730224609375 ], [ 3.5502800941467285, 5.899670124053955, 4.913670063018799 ], [ 4.152369976043701, 8.676630020141602, 8.611869812011719 ], [ 5.857180118560791, 1.9134900569915771, 9.223310470581055 ], [ 6.633090019226074, 8.62837028503418, 6.409160137176514 ], [ 6.464879989624023, 3.586549997329712, 3.442770004272461 ], [ 6.131199836730957, 4.044449806213379, 7.985199928283691 ], [ 5.569930076599121, 9.3123197555542, 1.294819951057434 ], [ 6.659910202026367, 6.430880069732666, 8.627519607543945 ], [ 5.609920024871826, 2.8694100379943848, 5.568540096282959 ], [ 8.432490348815918, 6.37693977355957, 0.35093000531196594 ], [ 6.419710159301758, 4.2323198318481445, 0.8656700253486633 ], [ 5.553030014038086, 0.5664700269699097, 6.8803300857543945 ], [ 2.6086599826812744, 5.472630023956299, 0.10604999959468842 ], [ 5.933690071105957, 8.521909713745117, 4.008999824523926 ], [ 8.718620300292969, 1.1316800117492676, 2.8227100372314453 ], [ 9.737409591674805, 0.3561199903488159, 7.70734977722168 ], [ 0.9170600175857544, 6.937489986419678, 4.366869926452637 ], [ 1.0224100351333618, 6.225959777832031, 8.635880470275879 ], [ 5.638070106506348, 1.2943999767303467, 3.406820058822632 ], [ 6.57213020324707, 9.318289756774902, 8.900919914245605 ], [ 4.957719802856445, 6.657549858093262, 0.40303999185562134 ], [ 8.462369918823242, 6.396719932556152, 3.5104000568389893 ], [ 1.2089799642562866, 0.9787700176239014, 1.1789799928665161 ], [ 9.613630294799805, 2.302380084991455, 5.340710163116455 ], [ 1.0238699913024902, 5.968029975891113, 1.9251699447631836 ], [ 2.604979991912842, 6.679019927978516, 6.926249980926514 ], [ 1.770859956741333, 4.3420000076293945, 3.9689900875091553 ], [ 1.5409300327301025, 3.5670700073242188, 8.989740371704102 ], [ 1.3940999507904053, 8.939319610595703, 3.392620086669922 ], [ 1.7959500551223755, 9.179619789123535, 8.424300193786621 ], [ 1.574779987335205, 3.521470069885254, 1.4928799867630005 ], [ 0.8748999834060669, 4.385610103607178, 6.2358598709106445 ], [ 1.1741600036621094, 8.581660270690918, 0.7272899746894836 ], [ 1.7575000524520874, 9.29458999633789, 5.7639899253845215 ], [ 3.8254799842834473, 3.720860004425049, 3.466200113296509 ], [ 3.9343299865722656, 3.7663300037384033, 8.746939659118652 ], [ 3.7163000106811523, 9.047530174255371, 0.9042099714279175 ], [ 4.124810218811035, 8.568309783935547, 6.053249835968018 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10262977791833957157854558399627780460945824301637797343753488483672603022826459994996318593662625606205844752233825539040754517442031536710224345673877935
1
VASP
DFT-PBE
null
[ [ -2.3403029441833496, -2.296415090560913, 0.27073198556900024 ], [ 2.0433731079101562, -5.768603801727295, 2.207468032836914 ], [ -0.7782419919967651, -1.6988379955291748, 2.6419129371643066 ], [ -1.1202729940414429, 4.47615385055542, 1.692652940750122 ], [ 1.2511210441589355, 1.352288007736206, -0.24968700110912323 ], [ 0.451790988445282, -0.022397000342607498, 2.001573085784912 ], [ 3.3871519565582275, 1.8335189819335938, 0.45560601353645325 ], [ -1.2451260089874268, 0.71287602186203, 0.277444988489151 ], [ 1.0078320503234863, -2.3625969886779785, 0.08558300137519836 ], [ 1.5493930578231812, -3.643812894821167, -6.268519878387451 ], [ -1.4143470525741577, 3.1477599143981934, 1.2080880403518677 ], [ 0.9076759815216064, 0.3617289960384369, 3.861104965209961 ], [ -1.2757079601287842, -2.3419740200042725, -0.1688929945230484 ], [ -2.150235891342163, 1.1392630338668823, -3.676645040512085 ], [ 0.28327998518943787, -1.5475850105285645, -0.11079099774360657 ], [ 0.09028399735689163, -0.5238010287284851, 3.717695951461792 ], [ -4.324391841888428, -1.1476999521255493, -2.3925108909606934 ], [ -0.8402929902076721, 0.2872749865055084, 2.2865190505981445 ], [ 0.8431000113487244, -2.328166961669922, -5.52014684677124 ], [ 2.888305902481079, -0.8223199844360352, 0.06890899688005447 ], [ -1.320675015449524, 0.18079900741577148, -0.757269024848938 ], [ 1.368675947189331, 2.768826961517334, 3.97104811668396 ], [ 0.7950770258903503, 1.6090370416641235, -1.380666971206665 ], [ 1.063783049583435, -0.6195020079612732, -0.21885700523853302 ], [ 5.335378170013428, 0.04339800029993057, 2.124208927154541 ], [ 3.170802116394043, 0.3070339858531952, -1.1613359451293945 ], [ 1.619773030281067, 0.3182069957256317, -3.5322699546813965 ], [ -3.3386480808258057, 1.6293859481811523, -0.7870720028877258 ], [ -1.6887630224227905, 4.235284805297852, -0.37656301259994507 ], [ -4.792397975921631, 1.0923420190811157, 2.405925989151001 ], [ -4.296216011047363, 0.18496699631214142, -4.557875156402588 ], [ -1.202226996421814, -2.469325065612793, -0.3844510018825531 ], [ -1.660612940788269, 0.09532900154590607, -1.129317045211792 ], [ 1.9891990423202515, -2.994729995727539, -5.549421787261963 ], [ 0.6002860069274902, 1.1130460500717163, -1.683351993560791 ], [ 2.132580041885376, -2.1544349193573, 0.44635701179504395 ], [ 6.325136184692383, -4.4591169357299805, 1.2667829990386963 ], [ -1.9800859689712524, 0.9082189798355103, -0.93892902135849 ], [ 1.6064260005950928, -2.773336887359619, -1.014678955078125 ], [ -0.6160699725151062, -5.231427192687988, 1.0588760375976562 ], [ -0.4680590033531189, -1.8381750583648682, -0.44972899556159973 ], [ 0.01827099919319153, 0.6319890022277832, 4.109038829803467 ], [ 0.46882501244544983, -0.9650580286979675, 2.4236950874328613 ], [ -0.46115800738334656, -3.4098289012908936, -1.7915630340576172 ], [ -0.28736698627471924, 2.1002800464630127, 0.27633899450302124 ], [ 1.7275960445404053, 3.011975049972534, 0.1672389954328537 ], [ 0.9037479758262634, 1.5835200548171997, 0.5595579743385315 ], [ -4.669432163238525, 0.8330680131912231, -1.5332709550857544 ], [ -2.5967600345611572, 0.4414860010147095, 2.380779981613159 ], [ 0.5413659811019897, -1.3851170539855957, 0.8753719925880432 ], [ -2.684149980545044, -0.02476000040769577, -0.3819279968738556 ], [ -3.092123031616211, -3.2963850498199463, 1.6441680192947388 ], [ -1.8351730108261108, 0.47498199343681335, -1.3999789953231812 ], [ -1.8083950281143188, -0.3337920010089874, 0.04577400162816048 ], [ -2.3471720218658447, -0.8202189803123474, -0.08705399930477142 ], [ 0.5719029903411865, 0.8943229913711548, -0.3707300126552582 ], [ -3.3202269077301025, -1.3652249574661255, -3.2478880882263184 ], [ -0.5060489773750305, 0.30616700649261475, -0.44707098603248596 ], [ 0.2696770131587982, 0.5292440056800842, -1.5326600074768066 ], [ 0.15919500589370728, 4.315486907958984, -1.5243710279464722 ], [ 0.6425189971923828, 1.9813090562820435, -0.6483060121536255 ], [ 2.9612090587615967, -1.8826780319213867, -0.7188940048217773 ], [ 2.544684886932373, 3.8047358989715576, 0.6980389952659607 ], [ 0.2668040096759796, -0.7319179773330688, 0.5805670022964478 ], [ 7.52485990524292, 0.5340700149536133, 0.6915979981422424 ], [ 0.5681710243225098, -0.517657995223999, -2.351656913757324 ], [ 2.6349289417266846, -0.30224600434303284, -1.341418981552124 ], [ 2.2340149879455566, -1.101973056793213, 2.2513840198516846 ], [ -1.6747709512710571, 1.3314050436019897, 0.7392780184745789 ], [ -2.0226640701293945, 1.729822039604187, 3.0986289978027344 ], [ -0.04669300094246864, 0.8317090272903442, 1.747514009475708 ], [ 4.337079048156738, 1.9932550191879272, 3.3959739208221436 ], [ -1.4277830123901367, -2.2616770267486572, 4.839609146118164 ], [ -1.6755119562149048, 3.021559953689575, -0.04511599987745285 ], [ -0.07983700186014175, -0.8558390140533447, 1.7811939716339111 ], [ -0.5119450092315674, 1.7637310028076172, 0.3308759927749634 ], [ 1.1971089839935303, -1.4044400453567505, 0.8642920255661011 ], [ 1.9931210279464722, 0.6033899784088135, -2.4016880989074707 ], [ -0.8512669801712036, 3.9430038928985596, 4.06935977935791 ], [ -1.794258952140808, -0.791903018951416, 1.0168609619140625 ], [ 0.7887169718742371, 0.41994601488113403, -3.0702590942382812 ], [ -0.6601449847221375, -1.6028709411621094, -0.0655980035662651 ], [ -2.3717010021209717, 0.9889029860496521, -0.36493200063705444 ], [ -2.858962059020996, 7.934104919433594, -5.157034873962402 ], [ -1.5400400161743164, 1.8335009813308716, -1.2203190326690674 ], [ -1.5656909942626953, 0.10050799697637558, 0.08662299811840057 ], [ -1.3687920570373535, 2.059246063232422, -1.171509027481079 ], [ 3.3261609077453613, -2.7326738834381104, 0.6677410006523132 ], [ 1.561782956123352, 0.516864001750946, -0.2822119891643524 ], [ 1.4163939952850342, -1.7737410068511963, 2.685508966445923 ], [ 2.014780044555664, -3.8900399208068848, 1.90932297706604 ], [ 1.1637450456619263, -0.2600120007991791, 1.5264240503311157 ], [ 3.124289035797119, -1.5498509407043457, 0.20602500438690186 ], [ -0.3236289918422699, 0.9192429780960083, -2.464198112487793 ], [ -4.8597822189331055, -0.8647170066833496, -0.2083349972963333 ], [ 0.422775000333786, 1.9393119812011719, -1.58030104637146 ] ]
null
[ [ 206.25167846679688, -5.5560736656188965, 5.024923801422119 ], [ -5.5560736656188965, 183.90008544921875, -7.489354610443115 ], [ 5.024923801422119, -7.489354610443115, 201.09356689453125 ] ]
true
null
null
-925.796326
null
3.46108
9.885277
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
MD_6206330277285791203846415
2024-08-16T14:11:51
4875075969634921030613617009607848461894702338191280272857567074304427514188019994108699348600040693991323465412077316008580428661823714362484862667350435
PO_4875075969634921030613617
null
null
null
[ "sys.001_set.000_1780" ]
[ "DS_qgi1kbtdzwmm_0" ]
2023-12-02T02:53:05
10031665179525763222513826873575681223026889742607767695298046658667829521988595544463193882017908147581662668964391742878582855375908861743204456792578286
CO_1003166517952576322251382
HfO2_DPGEN_PRB_2021
[ "Jing Wu", "Yuzhi Zhang", "Linfeng Zhang", "Shi Liu" ]
Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs, including transition barriers between different phases.
[ "Hf", "O" ]
2
28,562
28,564
2,741,376
0
28,562
0
28,562
0
28,562
-933.968798
219.985865
0
2023-12-01T21:57:45
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.3333333333333333, 0.6666666666666666 ]
LGPL-3.0-only
{'source-publication': 'https://doi.org/10.1103/PhysRevB.103.024108', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen', 'other': None}
10.60732/9fbd0fcb
7799736414165241621625261964783760186188150246579514782859771629890475850106172573001873696218774241421388409588991957526755072560548966338654103573772036
DS_qgi1kbtdzwmm_0
HfO2_DPGEN_PRB_2021__Wu-Zhang-Zhang-Liu__DS_qgi1kbtdzwmm_0
End of preview. Expand in Data Studio

Dataset

HfO2 DPGEN PRB 2021

Description

Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs, including transition barriers between different phases.

Additional details stored in dataset columns prepended with "dataset_".

Dataset authors

Jing Wu, Yuzhi Zhang, Linfeng Zhang, Shi Liu

Publication

https://doi.org/10.1103/PhysRevB.103.024108

Original data link

https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen

License

Lgpl-3.0

Number of unique molecular configurations

28564

Number of atoms

2741376

Elements included

Hf, O

Properties included

energy, atomic forces, cauchy stress

Cite this dataset

Wu, J., Zhang, Y., Zhang, L., and Liu, S. HfO2 DPGEN PRB 2021. ColabFit, 2023. https://doi.org/10.60732/9fbd0fcb

Downloads last month
15