property_id
string
property_hash
string
last_modified
timestamp[us]
dataset_id
string
multiplicity
int32
software
string
method
string
energy
float64
atomic_forces
list
cauchy_stress
list
cauchy_stress_volume_normalized
bool
electronic_band_gap
float64
electronic_band_gap_type
string
formation_energy
float64
adsorption_energy
float64
atomization_energy
float64
max_force_norm
float64
mean_force_norm
float64
energy_above_hull
float64
configuration_id
string
configuration_hash
string
structure_hash
string
cell
list
positions
list
pbc
list
chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
elements
list
elements_ratios
list
atomic_numbers
list
nsites
int32
nelements
int32
nperiodic_dimensions
int32
dimension_types
list
names
list
labels
list
property_metadata_path
string
configuration_metadata_path
string
hash
string
configuration_metadata
string
property_metadata
string
PO_1073783489301345791909418
10737834893013457919094186536250594850817371519868935578678069506859039967598260490979840811978022192780195506334752226855998069392536679042206338824463577
2025-04-16T15:23:08
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-208.885473
[ [ -0.62693218, -0.56460199, -0.0886763 ], [ 0.26845659, -0.65868661, -0.10272279 ], [ -0.15598769, -1.76252383, -0.40030143 ], [ 0.00822938, -0.07099212, 0.51561746 ], [ 0.59930285, -0.66101358, -0.28737926 ], [ -0.71991391, 0.6...
[]
null
null
null
null
null
null
3.019572
1.487594
null
CO_1502621560197869556005840
1502621560197869556005840000256024895000027356466244941700601915330864429802022769267828349825450280323575431528005971349573019766275743121606486374047497
11155428762388559753729166438039984417559499451964198133510095901324510505543506238240793591123294315212825657096685384998214392713991325180961809743863668
[ [ 8.88768389401873, 1.33226762955019e-15, 0 ], [ 4.44384194700937, 7.69696003302603, 0 ], [ 0, 0, 30 ] ]
[ [ 0.8239877059608426, 0.9444675647083971, 3.3314463 ], [ 3.224252586959483, 0.3464226988510319, 3.3707409 ], [ 4.59398518897142, 0.7784313599076472, 3.4306134 ], [ 10.05393168520717, 7.468490318763906, 3.4102251 ], [ 6.972703968978061, 0.170519...
[ true, true, true ]
C26
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
26
1
3
[ 1, 1, 1 ]
[ "monolayer_from_twisted_p1q2_temp300_step890_top" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1073608634020435569380819
10736086340204355693808190780763976651423356214752593206764842770828629281756297173913444017426905847144015788224952594964357123331042530635366391099744595
2025-04-16T20:28:34
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-256.773939
[ [ -0.0101747, -2.86365312, 0.66395772 ], [ 0.06279309, 3.7871459, -0.10853118 ], [ 1.27027484, -1.37926345, 0.00730327 ], [ 0.45320792, 0.8000986, 0.02351972 ], [ 1.87566666, -0.48136438, 0.39516674 ], [ -0.03679839, 0.62941714,...
[]
null
null
null
null
null
null
3.789221
1.797849
null
CO_5476774119851731014156915
5476774119851731014156915681710813293425159742930011039948574344292289482318086714313696316545056856767824359804619584973492434606517196577066731634645538
12999135313113044652794425866877668796350032385161616222639190549490897043797794121677745583075888014928783442669020167573844145379265577243937404244317476
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 1.2479089122, 0.2106205000163264, 3.2588784 ], [ 2.4809515573, 0.8215391375719528, 3.3803862 ], [ 3.6931988215, 0.172278378988716, 3.3112986 ], [ 4.931501875199999, 0.8519717439721488, 3.3869094 ], [ 6.155828921199999, 0.15591379235432, 3...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__nvt_md__bilayer_AB_4x4_temp300__bilayer_AB_4x4_temp300_step1370_top.xyz__index_0", "monolayer_from_AB_4x4_temp300_step1370_top" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1073540938455395433371868
10735409384553954333718681655060587453180377819595490782754685299422117734343562937651782869722510518593733129934201348979610317256152825970598032641331350
2025-04-17T18:37:27
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-16.091427
[ [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[]
null
null
null
null
null
null
0
0
null
CO_5711152448596658219404680
57111524485966582194046809237526316108164622997245600787277954845198598904050316936282520227073551599984445859769551629810749027662039467630148140080682
57111524485966582194046809237526316108164622997245600787277954845198598904050316936282520227073551599984445859769551629810749027662039467630148140080682
[ [ 2.508, 0, 0 ], [ 1.254, 2.17199171269137, 0 ], [ 0, 0, 30 ] ]
[ [ 0, 0, 3 ], [ 1.254, 0.7239972375637906, 3 ] ]
[ true, true, true ]
C2
C
A
[ "C" ]
[ 1 ]
[ 6, 6 ]
2
1
3
[ 1, 1, 1 ]
[ "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.508_scale0.0005_perturb0.xyz__index_0", "monolayer_alat2.508_scale0.0005_perturb0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5030057280693706147481961
5030057280693706147481961478641862204633385741112127092984893340720240858197327819136395990745541486338808452079926680872132293609744233926462201143346732
2025-04-16T21:28:46
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-508.488056
[ [ -4.04258978, 0.80631363, -0.62048622 ], [ 0.52751557, -0.89638964, 1.19860869 ], [ -2.35708768, 0.87845696, -0.62437039 ], [ -1.51425972, 1.42372562, 0.48444289 ], [ 2.59984608, -5.66826588, -0.94733199 ], [ -0.97280113, 4.789...
[]
null
null
null
null
null
null
6.307605
3.266668
null
CO_1101109549248718446695365
11011095492487184466953656338516302552605038763707736979280892751177764505499354343245216374245656308501320977031088161118514648372126199343483653811777000
6137295605924086413380340241325735412654945424777521697701470881202512456968608386614577985881238016304728370297520123331328589400893893662431730076676829
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 5.0108817772, 8.499503381772604, -0.4283996999999999 ], [ 1.2355902226, 0.7271455855119456, -0.5158784999999995 ], [ 0.0485003047, 0.0222728987657176, 3.7541106 ], [ 1.2471966258, 0.705619423212704, 3.7562376 ], [ 2.4513832907, 0.070369899975...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "bilayer__nvt_md__bilayer_AA_4x4_temp900__bilayer_AA_4x4_temp900_step70.xyz__index_0", "bilayer_AA_4x4_temp900_step70" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5037223692714870436776812
5037223692714870436776812215176819246979897777224556366915476424086327043498099065565324903581934054018752942402607233423921379949258740747058493817446885
2025-04-16T17:11:15
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-514.155566
[ [ -1.07842014, -0.24384858, 0.12768068 ], [ -1.80857031, -1.09588631, -0.03010147 ], [ -3.76282293, -1.40961667, -0.09911276 ], [ 3.60201208, 0.20632491, -0.57658663 ], [ 2.79779899, 3.09647708, -0.14319119 ], [ -1.4673421, -1.9...
[]
null
null
null
null
null
null
4.296965
2.097512
null
CO_1183396851262197275621292
11833968512621972756212926962969525187128626692642112272550328148454032476131464458083679549700143868737034981242632958408827991602187618734614034365767462
372097042072832064774764634520293173316552553700607439100831253654300527379191448346731635796359065524532539571203434570641263817716916730886421186222661
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 4.968682801299999, 8.458743183757267, -0.2791589999999999 ], [ 1.2804543565, 0.6327236839371448, -0.2637728999999993 ], [ 9.876635299, 0.095256077508592, 3.792732 ], [ 1.1566047699, 0.810338859085756, 3.7643346 ], [ 7.3795608176, 8.4168961404...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "bilayer_AA_4x4_temp900_step100", "bilayer__nvt_md__bilayer_AA_4x4_temp900__bilayer_AA_4x4_temp900_step100.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5045567140203437876596546
5045567140203437876596546994465389304570065294753195774985414151718636940496285678836989852810224976686718033564086128983916733176708313376357542415754312
2025-04-16T21:12:08
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-510.270991
[ [ -1.51723244, 0.46092451, -1.785264 ], [ 0.25439826, 0.14960524, -0.35581672 ], [ 1.24632891, -1.14917418, -0.28022637 ], [ 1.77286018, 0.94505367, -0.26855594 ], [ 0.19017309, 0.86906427, 0.82605378 ], [ 0.12823599, 1.91712041...
[]
null
null
null
null
null
null
4.538283
2.417693
null
CO_1213603431466023413244346
1213603431466023413244346956071406168200599070423478113897384290026442490794864346756134859589852602166137150014907536992043750096952019199166489368009023
11188340268302432981742389361293124964969227211160001075406612840794518218825242532367614482780125707169292050982751161502484902592636532404076749690161071
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 0.002609146522671, 7.090094192032366, 0.0593714649963474 ], [ 1.762105674839955, 1.775652266911115, 0.0034613042263566 ], [ 7.090388338560381, 1.8025538079796, 1.822177674885503 ], [ 1.761382819343727, 0.0219139163371622, 1.747075768220679 ], [ 0...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp600_strain0.0_step264" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5045621133617687860929860
5045621133617687860929860036314035470475824133778381195948675702976696374006836793605915933370723227669504187707428019140320872367787624431133026548046354
2025-04-16T21:27:46
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-512.538388
[ [ -1.72288634, 0.20742603, -0.42267749 ], [ 1.40441013, 1.04520963, 2.3828737 ], [ -0.63126536, 1.96739817, -0.88260306 ], [ 2.077535, -0.79164296, -0.24463275 ], [ -0.24359261, 0.06378435, -1.82256297 ], [ 3.19057497, 1.8075261...
[]
null
null
null
null
null
null
5.457219
2.567273
null
CO_2987520929406868533214246
2987520929406868533214246314964375591695611035631187189529101803323792354523987680174777248212272565576530136567288070276177405514870476817363922641417075
4837158770043923346071911962331926792835363132009155052928628049285027533588024017765194163976989290590562548625229094053483553233179627628464240439631848
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 5.0314831133, 8.259506038611828, -0.03824880000000164 ], [ 1.2938077052, 0.4360882898948576, -0.1588838999999993 ], [ 1.1568117313, 0.937861295495124, 3.4148748 ], [ 2.341239252, 1.716159225556776, 3.4459908 ], [ 7.4566085831, 8.2589868667746...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "bilayer_AB_4x4_temp900_step530", "bilayer__nvt_md__bilayer_AB_4x4_temp900__bilayer_AB_4x4_temp900_step530.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5045577066833160736307865
5045577066833160736307865365319425434385084046335497062692880988515617618356998285445513261668745571083203344523199207865213941533351185675468169206671173
2025-04-17T17:56:16
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-512.526143
[ [ 1.55868062, -1.60245739, 0.67424871 ], [ -0.29957689, -0.34323112, -0.61153937 ], [ 0.19974085, 0.53375677, -0.56878804 ], [ 0.68096387, -0.57796117, -0.20159048 ], [ -1.97416194, 0.4633848, -0.45690381 ], [ 0.56779816, 0.8263...
[]
null
null
null
null
null
null
3.636604
1.859009
null
CO_1078528565432493036038346
10785285654324930360383468388358704144538704611168429451479007140914610402387481964061456204986964050509350086981323238484250113663865326419764710803496284
6490625053501895381088482549957333930563680997567804445788279497533020991888404619332211838337757363596087274160002439104717708515507796424282858746870016
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 7.084396578049757, 0.03817016802684019, 7.098535301725163 ], [ 1.789869965161829, 1.784635749249818, 0.0105284979951606 ], [ 0.0013297015352972, 1.781545291431547, 1.791465237366209 ], [ 1.762930038611196, 0.001513383175798, 1.778068917349236 ], [ ...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp900_strain0.0_step1672" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5034831299595396851974415
5034831299595396851974415737482988278289863771502769857449660142062783126770764881104954738565453846683400623890131523086088909909709420427368758260771028
2025-04-16T20:04:36
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-256.558919
[ [ 0.19445289, 2.31333701, 0.25570722 ], [ 0.42743327, -1.70785696, -1.38574078 ], [ -0.75841144, -2.88223945, 0.79715634 ], [ 1.54971137, 1.55914635, 0.5189036 ], [ -3.35069358, -0.64013362, -0.55856165 ], [ 0.98997138, -2.04978...
[]
null
null
null
null
null
null
3.456719
2.035846
null
CO_3171894496450668651553739
3171894496450668651553739394752208048736946203777526846145924498643963847057756490055453757608567685721755808414685366178057282615155560528605993319146720
6343607722615150506308161016562138845705633561760568763867685556800040524317059855072730278269017479943511043262116391520559505125347172085128130454721291
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 4.903941548300001, 8.422364608189532, -0.1554125999999982 ], [ 1.1976697965, 0.650103473527508, -0.08010810000000035 ], [ 7.3751523623, 8.511484894327616, -0.2647437000000004 ], [ 3.6746385054, 0.6132953003425248, -0.1829856000000021 ], [ 9.89686...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__nvt_md__bilayer_AB_4x4_temp300__bilayer_AB_4x4_temp300_step500_bot.xyz__index_0", "monolayer_from_AB_4x4_temp300_step500_bot" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5035717433030690975171966
5035717433030690975171966526499610444079807405748437195855661231685872545948545550173066121301915163276018798463469626512869105610593185190414345776859212
2025-04-16T18:35:06
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-611.051242
[ [ 0.37863752, 0.06573461, -0.61930722 ], [ -2.1824373, 1.54161455, 0.73333194 ], [ 0.35557308, -4.54035669, -0.98958173 ], [ -2.00266679, -0.08861945, 0.87761042 ], [ 0.29640959, 3.14531622, -0.35235337 ], [ 1.24388566, -0.47165...
[]
null
null
null
null
null
null
4.66053
1.754656
null
CO_1066883230584002970378807
10668832305840029703788074537650044408447001243958652652247192756922791901876678060418866683101348040858522882885476249371544386676118724452833403834271617
7566946360603574830603504854771627053183355242882644698438582447442175879831447083129156734608780013252251639548750338155149149478214869739007489757363270
[ [ 10.7446858958278, 0, 0 ], [ 5.37234294791388, 9.3051709414712, 0 ], [ 0, 0, 30 ] ]
[ [ 0.09091943687204951, 0.0510955310969246, 0.011388 ], [ 12.59879867656817, 8.47354752781955, -0.1870802999999981 ], [ 13.98231731179103, 8.444686609632047, -0.09908700000000081 ], [ 14.57450503420943, 7.103965105550266, -0.2333381999999986 ], [ 8....
[ true, true, true ]
C76
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
76
1
3
[ 1, 1, 1 ]
[ "bilayer__nvt_md__bilayer_twisted_p1q5_temp300__bilayer_twisted_p1q5_temp300_step570.xyz__index_0", "bilayer_twisted_p1q5_temp300_step570" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5035434581628474208896648
5035434581628474208896648441340942656391802386962852211850105358656843768098223543139992701724905990495954453678292096638966669989291058288540914201568072
2025-04-16T19:56:37
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-511.447361
[ [ 0.58791522, -1.88487854, -1.53864231 ], [ -1.39256047, -2.00505629, -0.50767771 ], [ 0.81466514, 0.50876937, 0.16512874 ], [ 1.26818411, -1.47922322, -1.35718521 ], [ -1.56356883, 1.76516342, -0.44820719 ], [ 1.81906662, 2.929...
[]
null
null
null
null
null
null
4.823948
2.192708
null
CO_1238528159068094452209371
12385281590680944522093714115261709270342620630890876883049297644122571485504859977886930223473724026258538317307859767269849817759675713037418548666326798
8117457288682887026097087207928263958642131783993916724117189263909763564660931815419032458863537637682425200604890792247118401385305111855842138367094589
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 7.090549486501176, 0.0408759890971432, 0.0252877158810666 ], [ 1.768379852981271, 1.778739668107659, 0.0123530879132622 ], [ 7.091143181958398, 1.764500075915275, 1.800567501446893 ], [ 1.774471486829707, 0.018119013837249, 1.79823899544926 ], [ ...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp300_strain0.0_step2068" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5031878595249310999882783
5031878595249310999882783124524079562290554070362948276628980974438162491913584711379974932662754104333091554707450112502539880344962123007180575276037911
2025-04-16T17:52:40
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-208.774557
[ [ -0.08251472, -0.9308719, 0.39929466 ], [ 0.35137767, 0.52743426, -0.67372871 ], [ 0.66502765, -0.02012883, -0.37219303 ], [ 0.89551745, -0.600484, -0.39188678 ], [ 0.00379242, 1.30015086, -0.37435469 ], [ -0.40130604, -1.41743...
[]
null
null
null
null
null
null
2.908445
1.525416
null
CO_4887303969187162573009820
4887303969187162573009820935916618260615767175857195942939735796969391592063929193234565356644580977316164112021499949014197003304999721483333557755320105
8605069446438021364496728550347706877147267947847914555423777710460157575212906008793997993995830307906644446544854886546054770100366545171977509955123135
[ [ 8.88768389401873, 1.33226762955019e-15, 0 ], [ 4.44384194700937, 7.69696003302603, 0 ], [ 0, 0, 30 ] ]
[ [ 13.1455862496678, 7.447337764118261, -0.217172399999999 ], [ 9.356951293309098, 7.258094609070259, -0.1591416000000017 ], [ 10.71931262751851, 6.862165140275867, -0.005341200000000157 ], [ 11.06735401668632, 5.483400300415535, -0.03728669999999923 ], ...
[ true, true, true ]
C26
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
26
1
3
[ 1, 1, 1 ]
[ "monolayer_from_twisted_p1q2_temp300_step220_bot" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1073837381791384144603116
107383738179138414460311674465640552545765444864040222958832966428907473224708724276728550157079703120253434740769446910576872826497262215505618177821432
2025-04-16T20:25:58
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-16.11502
[ [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[]
null
null
null
null
null
null
0
0
null
CO_6594864596800977795972379
6594864596800977795972379327292475048668071419264638095858607263579964129761784181822809555486556989087532464375701123915003259013749855798663858819753056
6594864596800977795972379327292475048668071419264638095858607263579964129761784181822809555486556989087532464375701123915003259013749855798663858819753056
[ [ 2.492, 0, 0 ], [ 1.246, 2.15813530623082, 0 ], [ 0, 0, 30 ] ]
[ [ 0, 0, 3 ], [ 1.246, 0.7193784354102736, 3 ] ]
[ true, true, true ]
C2
C
A
[ "C" ]
[ 1 ]
[ 6, 6 ]
2
1
3
[ 1, 1, 1 ]
[ "monolayer_alat2.492_scale0.0005_perturb0", "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.492_scale0.0005_perturb0.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1027386073350450834271483
10273860733504508342714838857984858417224786764041861997564396819469738639000762012080283320206174254429463704890224887953287529051881010713196883886263423
2025-04-16T16:30:02
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-506.036167
[ [ -1.64959348, 3.06524154, 2.25352003 ], [ -3.33436436, -1.5722659, -2.19054813 ], [ 0.01244461, -0.07578073, 2.2241866 ], [ 1.51140613, -0.50070314, -0.6693821 ], [ 0.34295692, -0.12939937, -1.90048516 ], [ 1.06409228, -1.18886...
[]
null
null
null
null
null
null
6.316551
3.068774
null
CO_3163001287213961422680895
3163001287213961422680895063490893305726641190421800187134262393889412024045770842657131011756547490626333194447496703413307536315332742636491794977525325
1088921841581975628434085451752617219972145147829183238463608209286876470802158948641782402867923747091071515494779230447467760407846188808174128012273103
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 0.0772624406359468, 6.991047350519393, 7.067501918924576 ], [ 1.87494541526787, 1.821701339485737, 0.09115542614137959 ], [ 7.106210692133335, 1.743154264713904, 1.719201510600873 ], [ 1.71552240430544, 7.101627749901768, 1.869232020587045 ], [ 0...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp600_strain0.0_step1386" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1073919518006640838036146
10739195180066408380361465973167457182746906635678772539912425645811845312348009105342923931536939497409227835881038981132838383526636976764140899838126460
2025-04-16T18:56:45
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-252.667217
[ [ -1.5420673, 0.71021136, -0.12464198 ], [ 2.43204737, 1.55376333, 1.39843617 ], [ -1.45565524, 0.84691934, 0.06701519 ], [ 2.1391244, 4.18379148, -0.37399855 ], [ 3.93093074, 2.77569613, -0.10568769 ], [ -2.44837277, 3.22940314...
[]
null
null
null
null
null
null
6.621087
3.267283
null
CO_2693180694056810861007780
2693180694056810861007780376782981261222406284553048063397644561126570368042756150875321534860262411291855240745939475891527857973400626837297121339999116
11543396969437803702184531719997538602589852377482583230884344104991534944511233220852816897220855168809357207536620413318051027777888251656501720041576982
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 1.1463263608, 0.7996375149819056, 3.5242557 ], [ 2.2784237556, 1.550139172738957, 3.7120941 ], [ 3.5296776728, 0.8321398921323488, 3.686763 ], [ 4.784684651099999, 1.403889917836006, 3.7506924 ], [ 5.9932554171, 0.7249002527062296, 3.5661...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_from_AB_4x4_temp900_step700_top", "monolayer__nvt_md__bilayer_AB_4x4_temp900__bilayer_AB_4x4_temp900_step700_top.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5053299339879880947106452
505329933987988094710645220376195632116346008241685876348900865015548190136114232975843838096886269648794248745035474048879804541109334876449087200647071
2025-04-16T20:52:54
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-256.755809
[ [ -0.20996974, -0.50806147, 0.16545655 ], [ 0.49330784, -0.01576069, -0.03969667 ], [ -0.5847697, -0.68557498, -0.08457528 ], [ 0.32351156, 0.22157593, -0.14343342 ], [ 0.54114241, 0.26145601, 0.16086382 ], [ -0.2309511, -0.2683...
[]
null
null
null
null
null
null
1.309523
0.685027
null
CO_1186419258047927943813803
1186419258047927943813803430064055287604721399884984205431750712742709156312194456724923818549076098656562448206519654017039104030560751377937408276802555
10755525921024823624968153360941853958163655533147833510266104328444461784311327385450240453598666741923709488391741523079799996729304483138404976563746669
[ [ 10.1, 0, 0 ], [ 5.05, 8.74685657822283, 0 ], [ 0, 0, 30 ] ]
[ [ 0.003748071320945671, 0.009765627145547573, 2.992505679264413 ], [ 1.25763236721787, 0.7345794917999663, 2.996227663940582 ], [ 2.528173423375801, 0.01060165110086385, 3.000911373613742 ], [ 3.780700365560342, 0.7248157753096042, 3.004177108010647 ], ...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.525_scale0.005_perturb1.xyz__index_0", "monolayer_alat2.525_scale0.005_perturb1" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5053199246447182198861119
5053199246447182198861119306275217378009141653253217953215212485784502590659630906288312987802377297776935022433943576695903814431630029661903110866476055
2025-04-16T16:08:10
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-255.391208
[ [ -1.0928801, -0.69341635, 0.48768681 ], [ 0.6194109, -0.41377472, 0.69235307 ], [ 0.12291925, 2.9660657, 0.96985851 ], [ -0.23184223, -0.26442162, -0.20926144 ], [ -1.39480114, -0.49000675, 0.59426043 ], [ 0.05553507, -0.902121...
[]
null
null
null
null
null
null
6.510732
2.196692
null
CO_5434203793731872189207989
543420379373187218920798976423734241582495470137282743633765846135237748480254563493955392123343610052846394657758839255644969554472198830818754338440519
9602816324646701246983080159594851843949442431922131190118990513373861207848752885808171417244309311359888260964157251045541227987237987849042088137740601
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 4.9865665735, 8.324585765424729, -0.9288026999999985 ], [ 1.273423437, 0.5185086976301232, -0.9141629999999985 ], [ 7.444816466799999, 8.297320278011565, -0.9844742999999987 ], [ 3.7567835458, 0.4951423785724416, -0.8206610999999988 ], [ 9.938001...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__nvt_md__bilayer_AA_4x4_temp900__bilayer_AA_4x4_temp900_step280_bot.xyz__index_0", "monolayer_from_AA_4x4_temp900_step280_bot" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5053460154683642175793690
5053460154683642175793690374860042468948488685360903111690024126835340458221113406246190554050545834272046685967775816358801185085494857427353518514684805
2025-04-16T17:33:31
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-244.229592
[ [ 8.87193845, -8.94823449, -1.20740909 ], [ -0.63702088, 1.031281, 3.89594499 ], [ 2.30913071, 6.74076025, -0.68810425 ], [ -4.14517909, -3.76025554, -1.35712078 ], [ -0.29140222, -6.12626257, 0.76810711 ], [ -1.77462695, 4.2814...
[]
null
null
null
null
null
null
12.658595
5.846263
null
CO_1054930746428432406958623
10549307464284324069586234181938433770777113749409749379953371347963408139586378442119840443676881572968669942142841802368449405809169153995602354234999470
828961223311072224011074167218698562098343283612509132624365328110687654120682931263713709697392049347812124246903848182070186649120805641927904433483769
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 9.739265779, 0.1512979448492512, -0.3633945000000018 ], [ 1.205331756, 0.6941552893026752, -0.5463704999999983 ], [ 7.318557392, 8.387932670840923, -0.3556409999999985 ], [ 3.7847850584, 0.7154003473769153, -0.1631073000000001 ], [ 5.0036082524, ...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__nvt_md__bilayer_AA_4x4_temp1500__bilayer_AA_4x4_temp1500_step30_bot.xyz__index_0", "monolayer_from_AA_4x4_temp1500_step30_bot" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1074282735989575656244995
10742827359895756562449953689945736283491866628264983084269775444795993807560059224774734912695301586506111150696615535458761938587132099946006854321740135
2025-04-16T17:30:41
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-257.840504
[ [ 0.447755, -0.22232385, 0.02695255 ], [ -0.00378135, -0.04410443, 0.15454036 ], [ -0.31547013, -0.39264354, -0.12432 ], [ 0.11480334, 0.74854364, -0.02881423 ], [ -1.19045848, -0.11673694, 0.28740781 ], [ 0.90281796, 0.55396737...
[]
null
null
null
null
null
null
1.230212
0.576719
null
CO_2812642534659484118374120
2812642534659484118374120763597411738299616222489963148492450170069492078758131213372440419953068382835946364399614722209596473334134973040245840741678660
9054755771893972517181441814880080883129954544587272848975803374883980096655457758324815877974454503665993519774136780202306484180023243250134277130188978
[ [ 9.944, 0, 0 ], [ 4.972, 8.61175661523246, 0 ], [ 0, 0, 30 ] ]
[ [ -0.004398012363251378, 0.01031702242196228, 2.992102920320645 ], [ 1.247385893205039, 0.7232859605996367, 2.988105518918058 ], [ 2.493304308599825, 0.007932444040395822, 3.004831322326143 ], [ 3.73173239772926, 0.7081558000071705, 3.000707080181334 ], ...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.486_scale0.005_perturb1.xyz__index_0", "monolayer_alat2.486_scale0.005_perturb1" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1027718231413071525216169
10277182314130715252161692021413458650772748760971891316137264175607982355249641012383857512563192900758305992428686072345628448060849289633791578271212883
2025-04-16T20:50:01
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-569.532849
[ [ -1.6648243, 5.49353034, 0.02282845 ], [ 0.10788548, -2.27976091, 0.64931104 ], [ -2.47261001, -0.14491495, 0.42304086 ], [ -2.55292315, -2.72791141, 0.56070904 ], [ 0.69591001, 0.11224683, -0.42326861 ], [ 1.33776215, -1.12419...
[]
null
null
null
null
null
null
11.158134
3.66158
null
CO_1123574796895464893798787
11235747968954648937987878675532707399549594469042737409138807816069825537254671667496443385141818115892442413440010189665770538958341553070364543423416574
3955526974093680774123395819211983567325907153502846008385326917407945512391394711543266882876401186877550476310337288531969988530368021719676890906200135
[ [ 7.395, 0, 0 ], [ 3.6975, 6.40425786098592, 0 ], [ 0, 0, 13.6 ] ]
[ [ 3.74791030995, 6.047184876631299, 0.228122864 ], [ 1.214290539675, 0.5293853689666542, 0.125136592 ], [ 1.54341170715, 1.107731417358166, 3.308730944 ], [ 2.712647211, 1.957812880580357, 3.116971352 ], [ 6.123485212499999, 6.165211122180912, ...
[ true, true, true ]
C72
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
72
1
3
[ 1, 1, 1 ]
[ "graphite_3x3x2_temp1500_step197" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1074923537222551983664991
10749235372225519836649918762958209564897821769360752159272321712265065377447054931706083617060617612209866921442518648979495078799090172125755214012211531
2025-04-16T21:04:14
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-512.233353
[ [ 0.05294321, 0.62464468, -0.00672356 ], [ -0.65415302, -0.7474431, 0.03222597 ], [ -0.21848102, -0.0614781, -0.37633889 ], [ 0.71021937, 0.64753231, 1.15632771 ], [ 0.47317081, -0.82147016, -2.16827556 ], [ -0.30031221, 0.36926...
[]
null
null
null
null
null
null
3.740572
1.782746
null
CO_1334250074793746670376166
13342500747937466703761665057011941811971393271404502888771191321206202726883666529228387205629443929241498039821662659694565290503535778681715166381235197
7643828800740168837145035181522339858723157428988329535445281633712506078243726391047885558320234433359847450012985327183140022500158986232562063540002267
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 7.080390057808446, 7.102453393189081, 0.0354607927452272 ], [ 1.786157022774725, 1.799914024155437, 0.0067829279482302 ], [ 7.107192720718287, 1.789847857967481, 1.821274194370501 ], [ 1.758190426745085, 7.107753362010326, 1.748761104139655 ], [ ...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp300_strain0.0_step1518" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1027630027103026094509543
10276300271030260945095432191987479931934658646832138028191904018155702175112474921481548031062303288120202171683638404350931836646295761609902352665536343
2025-04-16T15:43:52
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-500.212455
[ [ -2.19606256, 3.30248033, 1.38630488 ], [ -3.50235655, -0.24073492, -3.03654605 ], [ 1.8921172, 2.78671589, 1.63507592 ], [ 2.37095176, -1.36762443, 1.793543 ], [ 1.71733507, -0.49751381, 0.13298045 ], [ 0.32426929, -2.98024524...
[]
null
null
null
null
null
null
7.735905
4.192596
null
CO_6616878464898312447208617
6616878464898312447208617227448623108668248103308925491557264263819368207396389772036799329923930527762430700323515207680962814572796877628511067161431713
10578251773522122495328796021670446680546513669528062928042788298407735093466901943665781804714414904517695911949150495455299959503237301930563776306266396
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 0.081937721277347, 7.041294444240708, 7.06008271606763 ], [ 1.859603875400934, 1.798916285956493, 0.08526034017838739 ], [ 7.047120436335834, 1.712451636817826, 1.744215694379522 ], [ 1.701110575032973, 0.0302085925239878, 1.769700100314484 ], [ ...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp900_strain0.0_step1276" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5052728494225606131860165
5052728494225606131860165702608755589739230445391672788673134961256098421591664239821638337103399286219037077301975945432045516282921823294169891847351423
2025-04-16T16:07:38
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-257.53524
[ [ 0.02065801, -0.06131044, 0.13435606 ], [ -0.77056221, 0.02886944, -0.12638381 ], [ 0.7263322, 0.89908643, 0.21252067 ], [ -0.45148067, 0.27102286, -0.12675127 ], [ 0.48633693, -0.58493357, 0.17311289 ], [ 0.00200378, 0.2384363...
[]
null
null
null
null
null
null
1.566945
0.70589
null
CO_9329854950801997049435335
9329854950801997049435335237469525881094502652188957551321274609754722530144198496977681061864110516627272418177567778215718156746093602543313132059501300
12820228269980514228823067146875012254771461441379235554398575336258302052935290589171156687513945939346471203848780710232099101276216653676267808827241577
[ [ 9.724, 0, 0 ], [ 4.862, 8.42123102639988, 0 ], [ 0, 0, 30 ] ]
[ [ -0.00473148839957145, 0.004432575419163358, 2.988465144008551 ], [ 1.220533088056357, 0.7021190569242777, 3.002645913380247 ], [ 2.420924679092968, -0.01005233647732083, 2.989224579365379 ], [ 3.644624793957699, 0.6992065133675361, 3.001405916311346 ],...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.431_scale0.005_perturb1.xyz__index_0", "monolayer_alat2.431_scale0.005_perturb1" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5056372979542896831880080
5056372979542896831880080076826017820823823209897899914856937454344639351099757277373049704472781673862317451982867043203148031290552749486116890728097756
2025-04-16T15:09:30
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-257.481442
[ [ -0.15831014, -0.23613365, 0.00364951 ], [ 0.16510271, 0.21693363, -0.04778665 ], [ -0.1150226, -0.04875869, 0.07679039 ], [ 0.13779927, 0.26143275, -0.10164759 ], [ 0.15581587, 0.03216474, 0.07576431 ], [ -0.20201489, 0.108654...
[]
null
null
null
null
null
null
0.432305
0.174684
null
CO_8367031071132777609235400
8367031071132777609235400533259751408579132232600013391573529202336493203464264363727029767428032133119330944830483699119836126019246788549031746137626592
1580830529126014982030428921193831374071721843412547849609757353271622400801668924316657484209247792175124782161307181292459711304282762272674349254835341
[ [ 10.028, 0, 0 ], [ 5.014, 8.68450274915035, 0 ], [ 0, 0, 30 ] ]
[ [ 0.001976511702605124, 0.002861324195308831, 2.998958016672407 ], [ 1.251676071231923, 0.7208853131359887, 3.00185553310591 ], [ 2.507513228819184, -0.000137224234875852, 2.998625049083689 ], [ 3.757363322841274, 0.7213476523045175, 3.004592613170788 ],...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.507_scale0.0015_perturb1.xyz__index_0", "monolayer_alat2.507_scale0.0015_perturb1" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1074798871125185755797414
10747988711251857557974147411113023352921437664708838219707670794834556409975101110476146367263224603853533038055168423246932185852367268317990388179657022
2025-04-16T16:23:19
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-571.535139
[ [ 0.18914382, -0.40969376, 0.78604447 ], [ -0.00548059, -0.37215482, 0.67146854 ], [ 1.82870049, -2.10434656, 1.16023231 ], [ -3.71100512, 4.86340286, 1.80443483 ], [ -0.55918467, 0.96845229, -0.25358938 ], [ -0.17694114, 1.3840...
[]
null
null
null
null
null
null
9.111791
3.577754
null
CO_4416032020948610715634877
441603202094861071563487721451746591483574378628337965984297856068425937310704172031043679446533980855299114018534979542914225145650087353668117969820213
4557943508952973774275907849030292405745686318698978186309339651821539117128780221319156462931265205134932092522374364859619292063459623869662530081230818
[ [ 7.395, 0, 0 ], [ 3.6975, 6.40425786098592, 0 ], [ 0, 0, 13.6 ] ]
[ [ 3.62895892485, 6.24788010051125, 13.571849768 ], [ 1.197574881675, 0.4830871957045134, 13.49743764 ], [ 1.320245729925, 0.9988845867270271, 3.320874112 ], [ 2.675395896825, 1.56573582481336, 3.144960968 ], [ 6.145591196924999, 6.1973578708923...
[ true, true, true ]
C72
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
72
1
3
[ 1, 1, 1 ]
[ "graphite_3x3x2_temp900_step171" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1028392374823453234776717
10283923748234532347767173621979142181179908257299291260710735837297969400087011125192444444745842731116473967756353633729406563111063482088385745094000556
2025-04-16T18:12:42
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-506.952652
[ [ 3.0912727, -2.80349204, -0.86063084 ], [ 0.31649838, 3.28498981, 4.1746494 ], [ 1.75604267, 2.52861199, 2.50737048 ], [ -2.47957702, -0.94003706, 0.0130397 ], [ -2.49858769, -0.1214058, -2.04578484 ], [ 1.8192584, -0.7727139, ...
[]
null
null
null
null
null
null
6.799145
3.22045
null
CO_1295634130172553276049408
12956341301725532760494087762230991222460664773552428171507873687629208789067663529024292060198845018111249888827362215131493287224979456582752287001489450
4943975680310533730741542747000533729709058200561701739698304398822438848995361163518826452462994777183938036954947365316229264176478582210725937061888585
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 7.021888734825013, 0.079117099181731, 0.05934971322313019 ], [ 1.773204979171501, 1.725624254774948, 7.001624256872596 ], [ 7.077788019708395, 1.730294488436288, 1.734839045185706 ], [ 1.805650947715134, 0.044238912754439, 1.758115006381086 ], [ ...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp900_strain0.0_step2255" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1028451275605762252720000
10284512756057622527200001892633486312048065635130599397134009900985655664956349224675047977068898784643367058650853107136476752625616711181808295059787252
2025-04-16T21:21:56
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-515.786654
[ [ -0.46967513, 0.08590695, -0.13471974 ], [ -0.47362756, 1.0796068, 0.32515339 ], [ 1.20515737, -1.62998005, 0.58245847 ], [ -0.98974684, 1.53365949, -0.67320687 ], [ -1.55652922, 0.43221234, 0.02060801 ], [ 0.53110793, -0.55092...
[]
null
null
null
null
null
null
3.427477
1.25878
null
CO_1063826919638650886803894
10638269196386508868038941965890925453582632366662654751797934699796256180860189006655055670599579824683111963375711705223804022111548686699543480118570080
12414353838973348929130878477355378990192515175165471530027234167282351667449743903868569526013294043975673395186084477080216352055448501313790973597433023
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 5.016246307399999, 6.798923922397006, -0.0504642000000004 ], [ 6.2518351496, 7.502504742247715, -0.1416437999999971 ], [ 9.764876340199999, 1.735879557919707, 3.3791091 ], [ 11.0128406656, 2.404573567333538, 3.5074872 ], [ 7.487954657, 6.8013...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "bilayer_AA_4x4_temp300_step1120", "bilayer__nvt_md__bilayer_AA_4x4_temp300__bilayer_AA_4x4_temp300_step1120.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1075042576191738966202551
10750425761917389662025513439182599386083565896046858558052565451465203159459688928551942546300923934605331407803577821500317072037862295082175625976657333
2025-04-16T20:47:45
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-257.289656
[ [ 2.01260971, 0.03227585, 0.22423712 ], [ -0.87493704, -0.25587716, 0.23118043 ], [ -0.55769569, 0.86411573, 0.01473287 ], [ 0.42737398, -1.62302487, -0.54575397 ], [ 0.55426483, 0.64725794, 0.05688302 ], [ -0.39600959, -0.57698...
[]
null
null
null
null
null
null
3.192991
1.492152
null
CO_7716782102929708308920071
7716782102929708308920071699738948542253640917555079796388386894381392279160973495161811286607625220440515943364276715591295955052358785386516485940678248
2241756085337120847229921396373552545979301203213839824996004290098384848996097016542130209044021717091323129142531491556801340363927542457009480372613481
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 9.7882662322, 0.120867131641256, -0.0745677000000029 ], [ 1.1981256243, 0.8449537874289511, -0.05941860000000077 ], [ 2.421588391999999, 0.1071053207912688, -0.0961539000000009 ], [ 3.6377622533, 0.8424940400700824, -0.03137459999999948 ], [ 4.87...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_from_AB_4x4_temp300_step740_bot", "monolayer__nvt_md__bilayer_AB_4x4_temp300__bilayer_AB_4x4_temp300_step740_bot.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1075272600575143955823630
10752726005751439558236304843166124327086466370144484506560311662833842476133908496436399134568292154898036968846550707558328534944947247806087992690571238
2025-04-17T18:16:17
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-257.111754
[ [ -0.85182044, -0.40898661, 0.05537743 ], [ 1.11624414, 1.28715038, 0.14585191 ], [ -0.11661594, 0.90304808, 0.30757039 ], [ -1.19482996, -0.30882282, -0.38602392 ], [ -0.57529864, -2.20780771, 0.14712941 ], [ -1.39199632, 0.482...
[]
null
null
null
null
null
null
4.214854
1.511027
null
CO_1211963699561170241116989
12119636995611702411169894409392761686123458843474621000013938136444642172411141841356366976409505524653102068432859619233050527473481535228104222792120717
2687932425376658994182177219062714436736636093735861729294189875568795195060786014234168797511776320320546028019223429364721614557869752830132211516912107
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 1.2001733984, 0.3055502165443728, 3.5389722 ], [ 2.4211046604, 0.988983070387312, 3.4606938 ], [ 3.668086141, 0.2637826714627104, 3.4669245 ], [ 4.916687964699999, 0.9914135289402344, 3.5068731 ], [ 6.157583113799999, 0.3330885253423728, ...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_from_AB_4x4_temp300_step1200_top", "monolayer__nvt_md__bilayer_AB_4x4_temp300__bilayer_AB_4x4_temp300_step1200_top.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1075487392552910036632922
10754873925529100366329221984336738165374425701900632436700726631440522063728138051052859585013451071087730940258640239376659766067078715552117864847090316
2025-04-16T21:51:00
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-577.647992
[ [ 1.20628086, 1.85911966, 0.73389807 ], [ 0.80751025, -3.87326326, -0.57612525 ], [ -2.05372709, 0.72853739, -0.32946633 ], [ -0.00458016, -1.53632739, -0.18790174 ], [ 1.7117935, 1.96532037, 0.58490844 ], [ 0.52465238, 0.072909...
[]
null
null
null
null
null
null
5.511162
2.642766
null
CO_4472382505061705887544363
4472382505061705887544363313094115800703637479274583275498215416767422563524885787514593682917730988700713100273112118597247851039504283588979855887517340
12126428815048031896235117505965004590444521451134085061572615069084049305444992969882691215443011283148517365230135535270514812066981002561124639798941197
[ [ 7.395, 0, 0 ], [ 3.6975, 6.40425786098592, 0 ], [ 0, 0, 13.6 ] ]
[ [ 3.679152080625, 6.219352654086772, 13.49807548 ], [ 1.19362347435, 0.6462949040732184, 13.574525296 ], [ 1.402255688325, 0.9188353341169002, 3.658277599999999 ], [ 2.566959831975, 1.724935812655856, 3.765250168 ], [ 6.102178109924999, 6.23657...
[ true, true, true ]
C72
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
72
1
3
[ 1, 1, 1 ]
[ "graphite_3x3x2_temp900_step129" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1027963850962684140226338
10279638509626841402263385173782513010926690609473175499528365767278967680232494237013183273755073600290519776369547006223391061147984984218871470620866619
2025-04-16T20:58:52
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-256.874299
[ [ -0.09303456, -0.16190931, 0.05797409 ], [ -0.05331769, -0.00328568, -0.10813761 ], [ 0.00582126, -0.0931538, 0.03237441 ], [ -0.01863991, 0.28478701, -0.00647045 ], [ 0.22785995, -0.21646744, 0.01096594 ], [ -0.15826845, 0.096...
[]
null
null
null
null
null
null
0.349411
0.184524
null
CO_7166092156436950821832911
7166092156436950821832911398383525454959308694119593964304704204480107144476628595830715604117018046070588789918985421905796930153781393171636161135789601
11596826865499923844334372632817700883969968052362618994865932305685343942183110652694522218411527411480066116070736154636433873148311409938005449199298020
[ [ 10.1, 0, 0 ], [ 5.05, 8.74685657822283, 0 ], [ 0, 0, 30 ] ]
[ [ 0.0001822471681842754, 0.00334904301029946, 2.996674300708505 ], [ 1.263318758741843, 0.7307573268509436, 3.003323668658885 ], [ 2.524551406889481, 0.002786946223394058, 2.997072231586488 ], [ 3.787426070501592, 0.7263663727369524, 2.99707699791048 ], ...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_alat2.525_scale0.0015_perturb1", "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.525_scale0.0015_perturb1.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1027919754432287757099182
10279197544322877570991822077344821386282020435667364636554194428300612363121935938220189394455768371800458380024224141567271941759606717425893817550532688
2025-04-17T17:45:49
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-16.017509
[ [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[]
null
null
null
null
null
null
0
0
null
CO_8300982703569660251589225
8300982703569660251589225413616637765776642664013120818433895929042923486015112129697053528935999447182141202132382258415013361607165356446299135226576114
8300982703569660251589225413616637765776642664013120818433895929042923486015112129697053528935999447182141202132382258415013361607165356446299135226576114
[ [ 2.539, 0, 0 ], [ 1.2695, 2.19883850020869, 0 ], [ 0, 0, 30 ] ]
[ [ 0, 0, 3 ], [ 1.2695, 0.7329461667362299, 3 ] ]
[ true, true, true ]
C2
C
A
[ "C" ]
[ 1 ]
[ 6, 6 ]
2
1
3
[ 1, 1, 1 ]
[ "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.539_scale0.0005_perturb0.xyz__index_0", "monolayer_alat2.539_scale0.0005_perturb0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1075346267903028682937710
10753462679030286829377106805723521280242767759958806431892532220216704618893298268627922345365528976954003809613026137290219152261902259781502556893725567
2025-04-16T16:50:24
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-253.386683
[ [ 0.08221661, -0.69258649, 2.67238399 ], [ -1.14347995, 4.81525534, -0.26272502 ], [ 2.60451551, -1.52798401, 0.06602212 ], [ -2.64988638, 2.36843008, -0.38292073 ], [ -0.27248825, -0.21949422, 1.79385484 ], [ 2.34128033, -0.618...
[]
null
null
null
null
null
null
6.012544
3.3566
null
CO_1330792280410348308617331
13307922804103483086173316903065116973851288919871430404663084686638986306269664587496198722994990534755718883534865009013756390142334525619834310421555596
742875776092414072099976394006088601276339671339252218994072435463143870032057028080952064693370880957653563114123418816492153508306317024978721733634572
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 9.8506487267, 0.0608104777432152, 3.556881 ], [ 1.2398271632, 0.7144204105342304, 3.6522048 ], [ 2.4259271864, 0.1265115883487456, 4.0002594 ], [ 3.722608243499999, 0.8149145732415688, 3.9332163 ], [ 4.9110577568, 0.1021859968537408, 3.86...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_from_AA_4x4_temp900_step140_top", "monolayer__nvt_md__bilayer_AA_4x4_temp900__bilayer_AA_4x4_temp900_step140_top.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1077060082853761181910781
10770600828537611819107818418518546284734052780536524746626839966932362484442480133643732253043099075934954888293698720584805602760383541796743304371939559
2025-04-16T18:08:07
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-16.060159
[ [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[]
null
null
null
null
null
null
0
0
null
CO_1323673741074778884196660
13236737410747788841966609716247412307291471229850754714620884043450051638002773254290450123591295743486520508965098207951642740037463136823363525128699665
13236737410747788841966609716247412307291471229850754714620884043450051638002773254290450123591295743486520508965098207951642740037463136823363525128699665
[ [ 2.523, 0, 0 ], [ 1.2615, 2.18498209374814, 0 ], [ 0, 0, 30 ] ]
[ [ 0, 0, 3 ], [ 1.2615, 0.7283273645827129, 3 ] ]
[ true, true, true ]
C2
C
A
[ "C" ]
[ 1 ]
[ 6, 6 ]
2
1
3
[ 1, 1, 1 ]
[ "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.523_scale0.0005_perturb0.xyz__index_0", "monolayer_alat2.523_scale0.0005_perturb0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1076757689272679762613931
10767576892726797626139310929966773641241119387499918216157449007085500891608945642196197004918489356646456156781199935361394619521684519530413586388785386
2025-04-17T18:16:17
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-253.446434
[ [ 5.04529885, -5.06288581, 0.12040098 ], [ -0.37460989, -1.84866324, 1.33398277 ], [ 0.46507977, 7.322313, 0.81847941 ], [ -2.28974658, -7.38623919, -2.08805689 ], [ -0.54248395, 0.32505041, 0.61237958 ], [ 0.89749361, 3.9032716...
[]
null
null
null
null
null
null
8.009959
3.670465
null
CO_1316801993650653950101014
13168019936506539501010149190548146507800099838726367202059990350309966368471223533346838214064939176091667602647456965970536918790000981976287057275748398
3274075465421184866161665550387950720839694600745869614679640001745030805534917555249940195662190085616770624672076927951340061154956528933511298608884758
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 9.8117924387, 0.04783340195634, -0.3507455999999998 ], [ 1.2386599364, 0.6922579211740192, -0.416590799999998 ], [ 7.397614724099999, 8.40729000986835, -0.3796716000000018 ], [ 3.7813892251, 0.7197580605951736, -0.1530666000000025 ], [ 9.90995923...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__nvt_md__bilayer_AB_4x4_temp900__bilayer_AB_4x4_temp900_step80_bot.xyz__index_0", "monolayer_from_AB_4x4_temp900_step80_bot" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1028838297143231504717645
10288382971432315047176459062931104748006964435232564622424966553233658655968777948425030937062116655325992528041291838815164735315193364771497851116351601
2025-04-16T16:28:54
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-514.587729
[ [ -0.58806224, -3.05346466, 0.13735368 ], [ -0.18106071, 0.523879, -1.39662159 ], [ 0.23828109, -0.14725759, 0.48101597 ], [ -1.17845215, 1.46729779, 0.31775407 ], [ 1.3856675, 1.8486553, 0.51238451 ], [ -3.27497389, -1.49653061...
[]
null
null
null
null
null
null
3.864003
1.972567
null
CO_3044477360492802014787706
3044477360492802014787706130611817438101119274764772822813548215517888549869414203768255490903401929073051306158295536328905014555908098411337628363027495
6122126646041781880625875211464573964147243758559341436345867058443278453511469581247683789548099218604946293143416320429100571050132109991368537145717942
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 4.971982006599999, 8.208946984510272, 0.0037497 ], [ 1.2663127501, 0.3411214286712232, 0.0632622 ], [ 9.8335951172, 0.3794555230289824, 3.2774259 ], [ 1.2253968067, 1.057950181721233, 3.340731 ], [ 7.4062593805, 8.146493942711123, -0.0566...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "bilayer_AA_4x4_temp300_step510", "bilayer__nvt_md__bilayer_AA_4x4_temp300__bilayer_AA_4x4_temp300_step510.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1028765545819623785386721
1028765545819623785386721291556685362636716734108265247716160582977529495356437039464510542532140259152656893081257420320437486062313060028448492246047665
2025-04-17T17:56:16
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-256.461648
[ [ -1.83178443, -0.25861754, -0.35424405 ], [ 0.407001, -0.36696049, -0.64971868 ], [ 1.00459999, -1.36184914, 0.49362895 ], [ 1.20128059, 1.5719762, -0.11888077 ], [ 2.31606309, 1.02025652, 0.56377435 ], [ -0.11399047, 0.3938456...
[]
null
null
null
null
null
null
3.817613
1.88384
null
CO_5101463390815139794238638
5101463390815139794238638647895521761606692015955912055837691722746832971819872143311828602906219977587061046348982692345652802032726870162264333086392236
1403115520140492991474031560148911142407771359700651642388355342175143484890680116583774986779533992740500969406802387348175626649650646837031013907735749
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 9.732975641299998, 1.896167116831988, 3.764256 ], [ 10.9341271024, 2.596165394835813, 3.8091822 ], [ 2.2846949621, 1.873746407794862, 3.783201 ], [ 3.495962191599999, 2.564043857552778, 3.8509041 ], [ 4.704251355999999, 1.816425311294194, ...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_from_AA_4x4_temp300_step1310_top", "monolayer__nvt_md__bilayer_AA_4x4_temp300__bilayer_AA_4x4_temp300_step1310_top.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5080731467536608456273840
5080731467536608456273840817156497283136696820648519719752205422740413981911742348828119154341342355054705908570567084822835121397619164970881046077452263
2025-04-16T16:46:28
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-515.652649
[ [ -0.05307873, -0.51298587, 0.1135261 ], [ -0.81063651, -0.36237936, -0.87088174 ], [ -0.43803053, 0.39291004, 0.33533257 ], [ -0.25619914, 0.65106008, -0.01251829 ], [ 0.0359167, -0.39535403, 0.2578212 ], [ 0.89937526, -0.54346...
[]
null
null
null
null
null
null
2.839214
1.360411
null
CO_5839922296886825662754921
5839922296886825662754921447073439217350704377939556194083195384585111590790186519609358643837401121351762700654999082196669405960615471064160580642509463
491921281161507254333034944605168398691548135214593489921536606326321024722573366237569044010140040184028358582876460979391208926457626464388521283436093
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 9.8608677786, 0.2546860635983664, -0.07981080000000063 ], [ 1.2514099517, 0.9523448235108808, 0.03444 ], [ 1.2432701273, 0.4615400914820696, 3.2723652 ], [ 2.4582545768, 1.168982508042149, 3.3950004 ], [ 2.4613756612, 0.236802984730312, -...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "bilayer_AB_4x4_temp300_step910", "bilayer__nvt_md__bilayer_AB_4x4_temp300__bilayer_AB_4x4_temp300_step910.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5080962932496411250493070
5080962932496411250493070503143721761904122052834322622115177731516309342947658717335545901962798142690036591698609168396961295494260839740525222530611842
2025-04-17T18:06:06
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-256.046033
[ [ -0.04534497, 0.06853395, 0.06116208 ], [ 0.12289795, -0.09715535, 0.04245227 ], [ -0.21483524, 0.46905626, -0.05340244 ], [ 0.14467363, -0.32794057, 0.06242374 ], [ -0.14471175, 0.04199818, 0.01012933 ], [ -0.17057229, 0.05486...
[]
null
null
null
null
null
null
0.518671
0.253472
null
CO_1115220088313452597421055
1115220088313452597421055952271532171542502457531617945321063181457482557533156015735884873478932613867548347430843378410471425088680177658546906044869477
8074574440428604481518313283370762518014107611774192739630765568514279256522634092553822165111721665567255457245176672002657516228214934203146702421549868
[ [ 9.572, 0, 0 ], [ 4.786, 8.28959516502464, 0 ], [ 0, 0, 30 ] ]
[ [ 0.001906168002164064, 0.001138631500478193, 2.995787543235983 ], [ 1.197682322723565, 0.6932258483293388, 2.998565243622599 ], [ 2.395632738998585, -0.003394732840897873, 3.002742438493808 ], [ 3.590092218871288, 0.6933679192569914, 2.996901253114906 ]...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_alat2.393_scale0.0015_perturb1", "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.393_scale0.0015_perturb1.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5086607710440172139299128
5086607710440172139299128635104054772117961929404828464597848337149537879612742941842532896916202854127927877889323294267920533002098539989081366452425624
2025-04-16T18:07:53
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-257.761043
[ [ 0.0235598, 0.00909041, 0.00567321 ], [ 0.05280053, -0.00708501, -0.00234966 ], [ -0.02466973, 0.01578026, -0.02719569 ], [ -0.00559634, -0.08954836, 0.02755893 ], [ 0.03500093, 0.01614834, -0.02449734 ], [ -0.0730181, 0.037820...
[]
null
null
null
null
null
null
0.099153
0.04797
null
CO_5536629634355401721294313
5536629634355401721294313715547405454678649329964266428291590469950062691736533415731665152154064189008488205834008062648478894405195208124031464911743579
5494356119139067788798635067132600477377325978859145731205531629993867773918832643211736730268379555756529438626799854295825580266901384446268634054324373
[ [ 9.984, 0, 0 ], [ 4.992, 8.64639763138383, 0 ], [ 0, 0, 30 ] ]
[ [ -0.0007462950240895371, -0.0004267649156355138, 2.999492063222998 ], [ 1.246984960836528, 0.720116500664647, 3.000562155960568 ], [ 2.496380297408825, 0.00001210583746162797, 3.00111653739127 ], [ 3.744317994339652, 0.721761882655457, 2.998941998625729 ...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_alat2.496_scale0.0005_perturb1", "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.496_scale0.0005_perturb1.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5089291354595412569491205
5089291354595412569491205357718498064877048338776862196668167993980234423675762596603861374192055146702013497373254302737216766314204078382112632178825388
2025-04-16T18:42:23
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-255.316732
[ [ 0.57137308, -2.45504952, -0.43773426 ], [ 0.2171588, 1.31692235, 0.69838787 ], [ -3.07553677, -3.87456835, -0.69273045 ], [ 2.30106183, 1.80738979, 0.01718548 ], [ 4.53546917, -0.49252153, -0.68622135 ], [ -0.91448121, 3.12855...
[]
null
null
null
null
null
null
4.995106
2.581586
null
CO_8256815878577124607925988
8256815878577124607925988830208148488219018017223453755255084280267601013689928680066245539544332030470507559584509782531877128698865044245223324868305088
4869438022686845088934122010936071958978984775595951940761721988163780765411134736518979751898540251472287919063187190060655479149130179833916328717908811
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 9.8102123737, 0.1883269368452472, 4.0900272 ], [ 1.1870803537, 0.8411539277653511, 4.0958841 ], [ 2.4441511286, 0.1973556595762752, 4.0624695 ], [ 3.5978565655, 0.890741327864388, 4.0536138 ], [ 4.8016972923, 0.1795257787435112, 3.9732066...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_from_AA_4x4_temp900_step230_top", "monolayer__nvt_md__bilayer_AA_4x4_temp900__bilayer_AA_4x4_temp900_step230_top.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5075668346452196896176603
5075668346452196896176603488785031344293954524960588556265407224947772180307461429247710131438760539253767111398716154756767755758118981733487615264382253
2025-04-16T21:21:36
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-255.803933
[ [ -0.74077881, -0.50578979, -0.31780406 ], [ 1.46848632, -0.08332436, 0.22639093 ], [ 0.83894844, -0.3034818, -0.25701773 ], [ -2.00916271, 0.09774336, -1.40474758 ], [ -0.32003553, -1.37298438, 0.50759415 ], [ -0.3372819, 0.809...
[]
null
null
null
null
null
null
4.822449
2.254074
null
CO_6273691772514006039281979
6273691772514006039281979467810623235518254769216334735565912063627379951277184827089327941629839330611404173366473453525251927730953372642485790593234566
10015298091353608122935871751694060331910541112341662832244620118353420551821841310597360411903177587250584364218758973283888823991182097758404084072589216
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 4.9655085715, 8.292000047532, -0.05324459999999931 ], [ 1.2477559836, 0.4560331982334128, -0.05322960000000165 ], [ 7.446481475700001, 8.311839584481232, -0.01692779999999772 ], [ 3.785476836, 0.4945181769063536, -0.05964569999999725 ], [ 9.92013...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__nvt_md__bilayer_AB_4x4_temp900__bilayer_AB_4x4_temp900_step330_bot.xyz__index_0", "monolayer_from_AB_4x4_temp900_step330_bot" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5075823166660377761714484
5075823166660377761714484406745301295910312334216209836676940341679320330361515225598964315418214032369428407269462720176849798949673386403604100391489369
2025-04-16T18:55:31
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-600.296897
[ [ -1.41333433, 1.15242536, -0.33609514 ], [ -4.39669124, 2.02717606, 0.18314017 ], [ 2.80528221, -3.26873248, -0.26836069 ], [ -4.46624717, -2.51716491, -0.99583372 ], [ 3.41367826, 1.19590933, 0.78930751 ], [ 0.01607271, 2.0194...
[]
null
null
null
null
null
null
6.771067
3.17255
null
CO_1275956120810145902951793
12759561208101459029517934092710637751559754519184174479206510613241053311330697068914748218587072684508485013055107098050280322226166379786188181343777855
5329140490419848183472092740725208065461301175444270279744890550764778695855987727129529500442788649681783576499145192261469882469384548580221510305564382
[ [ 10.7446858958278, 0, 0 ], [ 5.37234294791388, 9.3051709414712, 0 ], [ 0, 0, 30 ] ]
[ [ 0.0816194814381635, 0.0566161029122078, 0.0250497 ], [ 12.58987494631107, 8.420997226297866, 0.0791631 ], [ 13.93898479940777, 8.374982039379054, 0.1796019 ], [ 14.64090982551947, 7.106366491014752, 0.0536856 ], [ 8.229543177706969, 9.0557478...
[ true, true, true ]
C76
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
76
1
3
[ 1, 1, 1 ]
[ "bilayer__nvt_md__bilayer_twisted_p1q5_temp900__bilayer_twisted_p1q5_temp900_step280.xyz__index_0", "bilayer_twisted_p1q5_temp900_step280" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5079142179490183000039029
5079142179490183000039029297769865244252103220968632978941080333395123042538251446956814385939644264862484438336885899544099212468576125214179605163368102
2025-04-16T21:09:01
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-514.498177
[ [ 0.71779099, 0.66098, 0.51016478 ], [ -0.57774114, -0.03793302, 0.60245624 ], [ 0.43853969, 0.64328604, -0.30700442 ], [ -0.48931761, -0.16057916, -1.97041403 ], [ -0.62015738, 0.36866414, -0.72074922 ], [ -0.63738645, -0.25382...
[]
null
null
null
null
null
null
2.036602
0.933711
null
CO_9822827767208387962287202
9822827767208387962287202168505933693936830337815625299339256426716817904957305907944903844563613143359546294873400863234776888196437175843309915225789824
4446373857391576441639879923441909829778476047008006707958801448584027269837746826846820730710254864776855766139277082070689569749716972440375034442281257
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 7.107338585550449, 7.091215830037576, 7.094964385622006 ], [ 1.804053827320872, 1.766566067865552, 0.0022530856336352 ], [ 7.103592020324353, 1.772624647548804, 1.779656299204508 ], [ 1.770035120272565, 7.098704055678162, 1.836526239196652 ], [ 0...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp300_strain0.0_step616" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5062666485946079576252937
5062666485946079576252937672015142244571649802248709636391899381055396105408059237062209565672725540038690422755126145558150071464539182773505365973032727
2025-04-16T21:22:14
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-257.48456
[ [ -1.019687, 0.59947354, -0.55936559 ], [ 0.80036257, -1.73887919, 0.14566869 ], [ 0.77733762, -0.84464601, -0.14758649 ], [ 0.17162501, 1.11026425, 0.20060639 ], [ -1.18929948, 2.01027549, -0.72396098 ], [ 1.47087845, -1.275022...
[]
null
null
null
null
null
null
2.623235
1.310978
null
CO_6517747868326632206391146
6517747868326632206391146950073860122424315264170907866244618694017736727202534180835259689652363966618019529634599666952743846974731970914476821354956768
9789993132476628277958242111154608247457385418517962671764880433110395870324233530425706943640933952477422698017640297621196787510355389003658004430241961
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 9.864866057899999, 0.2211278378020712, 3.8190783 ], [ 1.1971707326, 0.9649727391592289, 3.7773255 ], [ 2.426668264, 0.2468103634524528, 3.7968957 ], [ 3.6855350379, 0.900948007091132, 3.8035128 ], [ 4.9354059915, 0.1880834042663576, 3.870...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__nvt_md__bilayer_AA_4x4_temp300__bilayer_AA_4x4_temp300_step320_top.xyz__index_0", "monolayer_from_AA_4x4_temp300_step320_top" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5068322254043267135864348
506832225404326713586434823895068495837280560138669744377093185235936383528038996502274137006228274348431871240465213976052056724271918966775297175219282
2025-04-16T21:51:00
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-576.531762
[ [ -0.29619538, -1.54667037, -1.60427643 ], [ 3.6055227, -2.96123944, 0.11349908 ], [ -0.68497618, 1.11268972, -0.15293714 ], [ -1.28155877, 1.78670107, -1.06040328 ], [ 2.15681355, -0.06551311, -0.14603248 ], [ -0.94331617, -0.6...
[]
null
null
null
null
null
null
6.192754
2.641648
null
CO_5901392777730264686035559
59013927777302646860355595828271469482649329070345094854649407956576495953917808619776176078118272392807108668549682098716200185146050429194773868448580
520452590797563726825225228422518645092186843713276080186668950361514963006839495245561031328699790936462494477462041394509844472502526753926462970805178
[ [ 7.395, 0, 0 ], [ 3.6975, 6.40425786098592, 0 ], [ 0, 0, 13.6 ] ]
[ [ 3.64995569625, 6.212713039750418, 0.348815928 ], [ 1.123028400975, 0.5382500146113091, 0.296715144 ], [ 1.4200655475, 1.021450181424473, 3.44154732 ], [ 2.695717726574999, 1.686806782634774, 3.5676914 ], [ 6.07548522885, 6.17134281482639, ...
[ true, true, true ]
C72
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
72
1
3
[ 1, 1, 1 ]
[ "graphite_3x3x2_temp900_step227" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5090202880382138127572802
5090202880382138127572802428009881580637210795380325612306256085995005007234135536894418156679087422137818448816018244833294335084579411313549922395072041
2025-04-16T16:33:27
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-513.837522
[ [ -0.36989378, -0.5532091, 0.67778367 ], [ 0.2361982, 0.51345611, 1.26555785 ], [ -0.05501424, -0.59797247, 0.48377558 ], [ -1.27544637, 1.44669717, -0.24639064 ], [ 0.87666286, -1.01887376, -0.29270559 ], [ -0.6980154, -0.75734...
[]
null
null
null
null
null
null
3.38508
1.366088
null
CO_9369341146852723312236721
9369341146852723312236721389746807044946647916827178734884716217219443661825920417544324118236061286235146468236916721624313278668522203137607460000221863
8054117701656074508217786901924513294599534799480117858267565880044948753188013340443216192979869044564004762674744431550060003599706144243579777727921980
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 0.0163501539524882, 0.022386199936035, 7.082059613029206 ], [ 1.790055068486854, 1.775634424770339, 7.078119130034035 ], [ 7.105551385935329, 1.789470898315942, 1.753488916024217 ], [ 1.796288515366558, 7.091846631460874, 1.782322099855461 ], [ 0...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp300_strain0.0_step1221" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5101526845425089289318226
5101526845425089289318226373666707398172657768965104481064874574224115423036808587797757391959751432356056406429734437161818565469651625184667772496509823
2025-04-16T22:03:29
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-559.916433
[ [ 0.88976071, -0.62762437, 0.64392344 ], [ 3.70952852, -5.23052901, 1.18609351 ], [ 1.93545231, 0.95379961, 0.74520311 ], [ 2.90374899, -8.00430758, 0.38229708 ], [ 6.00009276, 0.46272087, -0.9081327 ], [ -1.15163881, -3.1233367...
[]
null
null
null
null
null
null
10.798176
5.109149
null
CO_1689040563467825702266966
1689040563467825702266966694829165117176164286819834481515911558919967206300268854788065527101559000489995131017785744981089407159428299533321355607730778
8610888783955813192844115466296458178853791741959215141370806283651361412465629354803904182427977029889833419480152447399761497456452172976017362266964448
[ [ 7.395, 0, 0 ], [ 3.6975, 6.40425786098592, 0 ], [ 0, 0, 13.6 ] ]
[ [ 3.734934044625, 6.359135828693849, 13.282340992 ], [ 1.15749401865, 0.7969844017307173, 13.284211672 ], [ 1.25912335575, 0.7448195440133448, 3.405902808 ], [ 2.45416053225, 1.61631851062642, 3.4050422 ], [ 5.994614433224999, 6.361432011306973...
[ true, true, true ]
C72
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
72
1
3
[ 1, 1, 1 ]
[ "graphite_3x3x2_temp1500_step28" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5096260164514813801636026
509626016451481380163602699317444628589559634957539362956158228623391404573391165633128143794790215065477177294135067114772014296349172990356272960243107
2025-04-16T16:23:37
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-256.37239
[ [ -0.06882928, 0.04674332, 0.0083075 ], [ 0.01295164, 0.00749876, 0.00098319 ], [ 0.07207755, -0.05489745, -0.0018398 ], [ -0.08221604, -0.06786585, 0.00398352 ], [ 0.02370148, 0.05652926, 0.01303435 ], [ 0.01849604, -0.04052767...
[]
null
null
null
null
null
null
0.106682
0.054552
null
CO_8778236743971536466857445
8778236743971536466857445179420437718096901411839319015777347374759543392999951465884350253292645287256882590577383340827837213571070095652657603298815684
6559459928405467382662553202979059718578351376267934031623518990878189617489034382425365268581118489603406859425101282811173889090603431088731853095050736
[ [ 10.148, 0, 0 ], [ 5.074, 8.78842579760448, 0 ], [ 0, 0, 30 ] ]
[ [ 0.0007328032538397269, -0.0007702532084783936, 2.999125320367277 ], [ 1.268431693678203, 0.7318168020816005, 3.000416188052112 ], [ 2.536146068370488, 0.001077019180142892, 3.000694903129386 ], [ 3.806420934832353, 0.733529148774957, 3.000287423191758 ...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.537_scale0.0005_perturb1.xyz__index_0", "monolayer_alat2.537_scale0.0005_perturb1" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5096266308468020072544762
5096266308468020072544762229559488134595516229663400463472766681091914722347839488738008473006409725445247825755017981339557748149078057118833180932865811
2025-04-16T16:10:12
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-513.459404
[ [ -0.99340263, 0.85516369, 1.85512239 ], [ 1.3245923, 2.38670234, -0.53526484 ], [ -0.48187937, -1.02784749, 0.37979652 ], [ 0.1635623, 0.47378669, 0.9484705 ], [ 0.02907249, -1.24078575, 0.05685426 ], [ -0.01430758, -0.97268721...
[]
null
null
null
null
null
null
3.245643
1.462582
null
CO_1188536689993418383509800
11885366899934183835098002479985144260009614621092363609806085037274989751376597780262846270068886892743900315542614574722425799726751448313065146013368983
4708376411302321365673945653082907186855077599221902402653137229210603435972572348964823600485983059823162621764168437333066756607340420167298666323261683
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 0.0095094345283574, 7.090970660541411, 7.069827012879352 ], [ 1.761274913488355, 1.739826741001255, 0.0089696209145946 ], [ 0.0184677530509862, 1.799353240694945, 1.762505736865008 ], [ 1.761711228468771, 7.106907104297416, 1.751583147919795 ], [ ...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp600_strain0.0_step1980" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5096436114543723777173981
5096436114543723777173981699776113397283971575242814149189994225152498295982462151771199001185114880457305252954027617696898841577836942170547384896171614
2025-04-16T21:09:01
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-253.758356
[ [ -2.37034185, 0.87269417, -0.59939379 ], [ -1.52486668, 1.42249419, 0.51224081 ], [ 5.96002917, -0.91223782, -0.73918769 ], [ -0.60408566, -2.10981292, 0.9325323 ], [ -0.83878224, 4.47777851, -0.9191153 ], [ 5.84591907, 0.05464...
[]
null
null
null
null
null
null
6.07458
3.367678
null
CO_1030272203776153026634107
1030272203776153026634107647336465978275892133211094754444986504647437334206175770618637010554534984944763406963017326962752849548709017634385341549735976
3212559393480641716515350634048086421340008604074859559115992714295061237471742995941904838941505848552546606841551840091429370040927756022553578399918794
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 0.0485003047, 0.0222728987657176, 3.7541106 ], [ 1.2471966258, 0.705619423212704, 3.7562376 ], [ 2.397257363, 0.0607764070914, 3.5867661 ], [ 3.6651691093, 0.840644661180324, 3.5516073 ], [ 9.788577709599998, 8.52615073021712, 3.5635335 ...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_from_AA_4x4_temp900_step70_top", "monolayer__nvt_md__bilayer_AA_4x4_temp900__bilayer_AA_4x4_temp900_step70_top.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1076542073186243642435490
10765420731862436424354903906898227889707298135262571638799549815833189997877583687896191189870189209519784454787088710703458658652973811255531267988950105
2025-04-16T18:52:13
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-257.820448
[ [ -0.00449148, -0.06455451, 0.03470781 ], [ 0.01051373, 0.02804015, -0.07196862 ], [ -0.06967506, -0.26328365, 0.02654081 ], [ 0.2695105, -0.01786039, -0.02448764 ], [ -0.12468785, 0.07408867, -0.03721267 ], [ -0.15288744, -0.27...
[]
null
null
null
null
null
null
0.451029
0.219545
null
CO_1263018080872299880166074
12630180808722998801660740616896045817308657542801663243223132480236716516449686949017660486549561923936172219224045421035700486553616511979057228437868422
7425021044721651343085460831290204342903412733815563013015025086034194251110778740740474486202076126737524197774312553341320296481726770894586048425853947
[ [ 9.756, 0, 0 ], [ 4.878, 8.44894383932098, 0 ], [ 0, 0, 30 ] ]
[ [ -0.0002942171801225973, 0.001313631537697322, 2.998713794655937 ], [ 1.218195592089967, 0.7052453170506411, 3.004206063609068 ], [ 2.43805052077678, 0.002347120520180818, 3.000272302999471 ], [ 3.655141794716733, 0.702889572856734, 3.002301750553952 ],...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_alat2.439_scale0.0015_perturb1", "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.439_scale0.0015_perturb1.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1029008167972605392267256
10290081679726053922672564361746716829647735006906472623166183033298836830685852150718036222825948202502557514096335166652531512361855546985553264530706002
2025-04-17T17:35:57
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-572.75763
[ [ 2.24353775, -1.65976214, 0.23191701 ], [ -2.44806468, 2.93934383, 0.46385469 ], [ -0.249993, 1.18159049, 0.51410717 ], [ 1.72324613, 2.30843379, 1.14854722 ], [ -7.32856921, -0.59867217, 0.55009106 ], [ 1.35450404, 5.16322052,...
[]
null
null
null
null
null
null
7.373529
2.787432
null
CO_1218658927590027557569750
12186589275900275575697505398781621548356047284237623164600184500646866149536542179501198065614352109903841553465016525262870172629677273798328238019644708
9236466333911980420287319960555615932699338375663757093893971220244913507754945709904104737351287017485630136024355404362156378605365088601082958824803525
[ [ 7.395, 0, 0 ], [ 3.6975, 6.40425786098592, 0 ], [ 0, 0, 13.6 ] ]
[ [ 10.999325958, 6.385654771768272, 13.2696934 ], [ 1.248686755275, 0.5705072367708715, 13.19810436 ], [ 1.243640333325, 0.7791247837939567, 3.433818032 ], [ 2.502708744225, 1.406548005060799, 3.391161088 ], [ 6.248363505224999, 6.31851938491994...
[ true, true, true ]
C72
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
72
1
3
[ 1, 1, 1 ]
[ "graphite_3x3x2_temp900_step45" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1029052068140684674937184
10290520681406846749371846631932672082510657291755744198649578403940142601093197456987892772633139455106734938534540999892975405375793148031641421397445624
2025-04-16T16:47:36
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-257.473862
[ [ -0.42293118, 0.50692078, -0.38522716 ], [ -0.46535166, 0.44110664, 1.26977755 ], [ 1.76074638, 1.24737598, -0.51888588 ], [ -1.71778207, -0.96746366, -0.6559369 ], [ 1.67862132, 1.65752077, 0.53012193 ], [ -0.62301523, 0.49458...
[]
null
null
null
null
null
null
2.417886
1.241743
null
CO_1286443138175523545907926
12864431381755235459079268144740649820024137297166679636731979979494642707454323075459725047876902861100471365309586638702006486842526868186706968821779972
8815237804337153836234515850433161101909537725874021738530116626651778826588329301134739454952675771294102894810725250214799720868598687980638215522594102
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 4.9041862242, 8.440441778765797, -0.1023405000000004 ], [ 1.2040132275, 0.617102759725452, -0.1774518 ], [ 7.3430698943, 8.446041234888057, -0.1213361999999982 ], [ 3.67674963, 0.6549752351766625, -0.08919750000000093 ], [ 9.8038556317, 8.457...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__nvt_md__bilayer_AB_4x4_temp300__bilayer_AB_4x4_temp300_step530_bot.xyz__index_0", "monolayer_from_AB_4x4_temp300_step530_bot" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1077232454815885724865909
10772324548158857248659090562740867988080459139612139629236539673295144531394813290855067902901782394434450808072701235462337221404116215743749422241730174
2025-04-16T15:41:29
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-514.449691
[ [ -0.39646641, 1.49853358, 0.08074326 ], [ -0.81476956, 1.40732144, -0.59541722 ], [ 0.38810243, -4.14926479, 1.16651856 ], [ 0.39040672, 4.10147333, -0.28080637 ], [ -3.63578954, -1.73235918, 0.10250901 ], [ 1.47994003, -0.9722...
[]
null
null
null
null
null
null
4.327561
1.794324
null
CO_6842696115896982743413885
6842696115896982743413885479098412849009263792278263871228468285282140056277010440778676046374634281090371026077970311368292274905507937601605546743335461
13364994795717849615346768831512129699423314209772464051102305707360525151303969719186585460888087515230548112132686201571815362488589779679374465242237744
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 5.1857374889, 6.606195979550368, -0.2541791999999994 ], [ 6.418832046899999, 7.337878853670965, -0.2779749000000002 ], [ 9.616705485999999, 1.946657688069494, 3.727497 ], [ 10.8606471286, 2.531378214521957, 3.8809974 ], [ 7.6868700505, 6.7014...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "bilayer_AA_4x4_temp300_step1370", "bilayer__nvt_md__bilayer_AA_4x4_temp300__bilayer_AA_4x4_temp300_step1370.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1077202752030981459778679
10772027520309814597786790364833493018122051653431119928190978277659810441602584363746721593521271875599821328023547679329258778645502558094526209250838482
2025-04-16T16:44:56
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-581.194643
[ [ 0.53583182, 0.32659095, 0.58325354 ], [ 1.69218619, -3.47198968, -0.25175676 ], [ -1.35284246, 0.44429337, -0.12894886 ], [ -0.55130423, -0.20604541, 0.05263839 ], [ 1.33923047, 1.41166796, 0.29001158 ], [ 0.64880415, 0.019152...
[]
null
null
null
null
null
null
3.870606
1.971308
null
CO_1164450879188653423459464
11644508791886534234594641232623095560248041040368817537011784430913417431069425051767337541430634922023925433876586766984698354947833474716843711155201536
11541540116364217371851335786852664634916943888525677923725495764581599339072374578962896371977976487079462294256113612427636851650673600953456754391619619
[ [ 7.395, 0, 0 ], [ 3.6975, 6.40425786098592, 0 ], [ 0, 0, 13.6 ] ]
[ [ 3.682583582475, 6.293828152996184, 13.498366792 ], [ 1.177381429125, 0.6714070878661146, 13.541679392 ], [ 1.326067295775, 0.8292890794410221, 3.532962032 ], [ 2.52899704485, 1.581678392202309, 3.5844364 ], [ 6.106309030875, 6.287989391105222...
[ true, true, true ]
C72
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
72
1
3
[ 1, 1, 1 ]
[ "graphite_3x3x2_temp300_step126" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1078427433174255465913764
10784274331742554659137648043310558622863554047708219621916042554422994041425169094896779635939158810928141986918225152630225352993572460842483995980704569
2025-04-16T21:27:46
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-208.091243
[ [ 0.67907709, 5.21846129, 1.90232429 ], [ 0.22592637, 0.85452111, 0.87326884 ], [ -0.74547119, -1.44902368, -0.66599427 ], [ -0.96634837, -0.17994633, 0.80376228 ], [ 1.37236408, 0.35803533, -0.12819067 ], [ -0.7072541, 2.102220...
[]
null
null
null
null
null
null
5.595741
2.343627
null
CO_1232981524218715307043322
12329815242187153070433225983095779998320657975593546673773750453124690110245364578423391225308422177498412897807882182961035393837044230562433057084883201
9916065760665615260082079703990064375238853895983861579344482622382488484079055348456391486143071549076241092297923695985110361282593533781129417864617406
[ [ 8.88768389401873, 1.33226762955019e-15, 0 ], [ 4.44384194700937, 7.69696003302603, 0 ], [ 0, 0, 30 ] ]
[ [ 0.5572201854446837, 0.6843187053808297, 3.5870103 ], [ 2.968310132133592, 0.1286161251316997, 3.7069428 ], [ 4.343482529952967, 0.5694368817874614, 3.7525998 ], [ 9.812531925338854, 7.251398869600962, 3.6916392 ], [ 11.15193952768901, 7.62644...
[ true, true, true ]
C26
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
26
1
3
[ 1, 1, 1 ]
[ "monolayer_from_twisted_p1q2_temp900_step360_top" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1078365469877528623049052
10783654698775286230490523250626898077658566149052057698502682190736625784091223893893893882256716312115173622141991093794184035174571666756795487290284119
2025-04-16T16:33:13
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-412.520766
[ [ -2.51543236, -1.88730765, 0.25614395 ], [ -1.77443739, 1.00371922, -1.11978123 ], [ -0.27960649, 2.11862457, 0.13971968 ], [ 1.81127999, -6.13429725, -0.39204554 ], [ -2.2775612, -0.69507557, 1.64707109 ], [ 0.26247305, -1.930...
[]
null
null
null
null
null
null
7.354074
3.147314
null
CO_2969618911796095203502569
2969618911796095203502569201715065164476209907190699131313628475406134485082207327291663516783707066492501112105948031537534750061752530312862052996078890
8949114743500494531431475109781593487796134182246132538874663891685269005820493007485712738258334468807407701136286083299397042351904896202645568099745618
[ [ 8.88768389401873, 1.33226762955019e-15, 0 ], [ 4.44384194700937, 7.69696003302603, 0 ], [ 0, 0, 30 ] ]
[ [ 12.70105323049359, 6.820087476153463, -0.171625800000001 ], [ 8.976198071356935, 6.770348334986799, -0.08170589999999933 ], [ 10.31063399169976, 6.350907347236767, 0.09676799999999999 ], [ 10.63832885062221, 5.042339475576437, 0.1446453 ], [ 6.58...
[ true, true, true ]
C52
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
52
1
3
[ 1, 1, 1 ]
[ "bilayer__nvt_md__bilayer_twisted_p1q2_temp900__bilayer_twisted_p1q2_temp900_step400.xyz__index_0", "bilayer_twisted_p1q2_temp900_step400" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1029283598605082772106186
1029283598605082772106186811550540945654916458724372187165806606529972502436521389618341408795235673451512208696324504219440165785706257346659810780041458
2025-04-16T18:14:17
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-508.164236
[ [ -2.26345931, 2.39244319, 0.77450604 ], [ -1.64691625, 0.82558273, -0.12613242 ], [ -1.61510969, 0.37534765, -3.7215065 ], [ -0.89091711, 2.75123687, 0.11857651 ], [ -1.70454038, -0.58527794, 1.51402074 ], [ 1.88138149, -3.5871...
[]
null
null
null
null
null
null
6.502514
3.082991
null
CO_4746217569352202389084104
4746217569352202389084104098254823015405755829697880582377103064270991697565179816986303736560900733257404491592757097378641283573372111744850409252304203
13201352460569857902232698911977426478734569651729945841822014747325780477551187793987532110328020561535805214426647851813718781677876271137487811684258004
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 0.0956984190378216, 7.03988470186671, 0.0205407112554306 ], [ 1.822296030122126, 1.790811688990527, 7.106942077736707 ], [ 0.0211826018180166, 1.73698010207885, 1.836324999752279 ], [ 1.788152641341064, 7.068846548147376, 1.783814442100303 ], [ 0...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp600_strain0.0_step2871" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1077623193847606276124344
10776231938476062761243447397838198310621444787680852953828103298445095435136021508502444080369961763677835653337490139098224363675306551026355580622623931
2025-04-16T20:53:47
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-581.872345
[ [ 1.05181071, -0.79222735, 0.5280788 ], [ -1.75942691, 0.20349548, 0.19136672 ], [ 0.07622782, -0.51284299, -0.1462392 ], [ 1.31843443, -1.83436077, -0.10790724 ], [ -3.50483553, 1.00879661, -0.23762724 ], [ -0.65935739, 1.32977...
[]
null
null
null
null
null
null
3.654861
1.56742
null
CO_1262073761980322540140876
12620737619803225401408765749585202438171025930743862287858317989418551523639482790701430521750584883222825377813319385152553760869523696383820951875103078
10006261915096908519975404335869639119894122536428750937912187282874745804383974712450288329731481802761011773364633533938241064579689892202670802700662594
[ [ 7.395, 0, 0 ], [ 3.6975, 6.40425786098592, 0 ], [ 0, 0, 13.6 ] ]
[ [ 3.687321706875, 6.36096642176055, 13.36776912 ], [ 1.278212993625, 0.6595725316814635, 13.395006248 ], [ 1.27778937105, 0.8069367465303146, 3.560418936 ], [ 2.476282046175, 1.550012731341274, 3.543769 ], [ 6.225371267024999, 6.347763275671218...
[ true, true, true ]
C72
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
72
1
3
[ 1, 1, 1 ]
[ "graphite_3x3x2_temp300_step74" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1077712399775951944039482
10777123997759519440394822124681897929618839981558540678826229950121897376892281004876783136277728196804847588955223996865772743383929504481620385774896237
2025-04-16T19:57:46
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-568.866358
[ [ 3.03546598, 1.41547961, -1.79870807 ], [ -2.7359515, 0.27049015, -0.07303947 ], [ -1.09982043, -0.01785956, -0.20026339 ], [ 0.00746704, -0.0258933, -0.78790787 ], [ -4.70886503, 4.19717024, 1.14866905 ], [ 0.18734044, 2.83483...
[]
null
null
null
null
null
null
8.477691
3.580781
null
CO_4663224571202979146031025
4663224571202979146031025669147884412336679437917049448365080225980055442929254358059331765306069831752697209709382115772393662892452741267986079158897899
10812883128931218819216436227334821144557422071758533043432574987886099808882544053532317817121190097603435156486453894080863439629852400086967975311095456
[ [ 7.395, 0, 0 ], [ 3.6975, 6.40425786098592, 0 ], [ 0, 0, 13.6 ] ]
[ [ 10.968561759675, 6.287360236813056, 13.49321212 ], [ 1.251900992025, 0.5618339503510734, 13.441063192 ], [ 1.297055083875, 0.8692606144484263, 3.745137672 ], [ 2.560955831475, 1.517013255695738, 3.826413312 ], [ 6.219868795425, 6.227773740832...
[ true, true, true ]
C72
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
72
1
3
[ 1, 1, 1 ]
[ "graphite_3x3x2_temp900_step104" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1077809111184843856921137
10778091111848438569211370439164998051689632048246094262881046787181161341867798116827843380152666361709694492134759075703663336948803730746885449949216015
2025-04-16T18:26:51
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-512.582403
[ [ -1.41462505, -0.41808657, -2.76207482 ], [ -0.75672836, -0.64127659, 0.15189425 ], [ -0.3054401, -0.84629788, 1.43873469 ], [ 0.43683244, 2.38381309, 2.44118983 ], [ 0.2770029, -0.05708238, 1.03918494 ], [ 1.94774338, 0.292702...
[]
null
null
null
null
null
null
4.086311
2.002098
null
CO_7554723533076677148909516
7554723533076677148909516613641324391910700452880418970535551215376151109975637046621914088294029167746133880396144354523901091016819042526148968326156216
4053021815427631898877707672694579679704581038502484247386892160221441351265541400479132592077352758394146776041039094220854678796415948589954731970528248
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 0.0340199154801532, 0.0073459150197342, 0.0431272976251234 ], [ 1.78295588681626, 1.798667775501698, 7.100489762524532 ], [ 0.0052379122917732, 1.775045918461629, 1.741466938436594 ], [ 1.783022990325793, 7.059304130538061, 1.725043141225763 ], [ ...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp900_strain0.0_step440" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1077827958951301879483720
10778279589513018794837204522775055657764266322058545086274077688788208949823834936320116196522760185291108025146514235114486998832658423792198467125112823
2025-04-16T20:51:28
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-256.231057
[ [ 0.88713703, 0.61356435, -0.00950369 ], [ 0.4050856, -0.44284464, -0.09018679 ], [ -0.83762556, 0.17385793, 0.13507397 ], [ -0.47319467, 0.87050945, -0.08841647 ], [ -0.06224096, -0.18342557, 0.11099376 ], [ 1.07926672, 0.05882...
[]
null
null
null
null
null
null
1.719174
0.877979
null
CO_6836644931603432876310497
683664493160343287631049768755954655530368910217605897377620600418079271158452818744830631127934234977686159899427030717605089608331175587265333359038602
2239921326391484705582153258666642211901739882377048405727571545972710436693654233967162788881921644564621609883119795542838086056790045354180895018526318
[ [ 9.596, 0, 0 ], [ 4.798, 8.31037977471547, 0 ], [ 0, 0, 30 ] ]
[ [ -0.00937982656889846, -0.004103161068715255, 3.006092841750605 ], [ 1.194804965201027, 0.6998607239320669, 3.00697833942955 ], [ 2.407840743849698, 0.003679845378910075, 2.986400915206187 ], [ 3.605921299288314, 0.6838870182857585, 2.999834355809087 ],...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_alat2.399_scale0.005_perturb1", "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.399_scale0.005_perturb1.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1029464505139036654324109
10294645051390366543241095025722008430031217824160924675732819868445476566087090191570790597788378417573205493815287179201918072644688453664648361428669961
2025-04-16T21:37:22
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-514.369811
[ [ -0.63178136, 0.43245857, -0.08325521 ], [ -0.40594425, -1.27927503, -0.19071569 ], [ 0.18264339, -0.49828543, 0.87033294 ], [ 0.72156794, -0.80664955, 1.13474801 ], [ -0.10216982, 0.25082848, -0.65070706 ], [ 0.07334769, 0.184...
[]
null
null
null
null
null
null
2.292447
1.186564
null
CO_1287410388755900365685996
12874103887559003656859966107659968304707031709598805611243930090379301463659515286463441631940552803183954989959831921045062758072061079693938691957267006
12262957570659916757100546590047909335203819917562683055361514597554857846081447508893257505564254920205636536306631657568932171659942506846834288745447848
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 0.0081873390052636, 7.102612692939996, 0.0061113952633188 ], [ 1.785653817537455, 1.797529574871784, 0.0026623886080948 ], [ 7.105156726311467, 1.78656397996972, 1.766487093290244 ], [ 1.760087024984327, 0.011985155958451, 1.77289036038634 ], [ 0...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp300_strain0.0_step550" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5092683857023810681660530
5092683857023810681660530511328016085307606630119871021646108457938498346582228842096333664925520687445374164253590186018530902490793693554458968809149139
2025-04-16T16:10:10
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-254.756031
[ [ -1.3932546, -1.57401299, 0.27180108 ], [ 1.85640719, 2.95699197, -0.90892255 ], [ -2.17057289, -2.3781569, 1.48057092 ], [ 0.00235988, 0.99700045, -0.61198019 ], [ 2.37033988, -2.28670434, -0.01687017 ], [ -4.68055278, 1.20293...
[]
null
null
null
null
null
null
6.261816
2.579567
null
CO_1159307724084835856396831
11593077240848358563968310752083638503159560158748172798832699097355295648551282187073374974741528001484845812584769422517385613542039869687262069002277097
6533240162692133400289430387878576393106052134774624640707094798591562492743259398396167443177721851726353234930363676788605056209743881458309464078768410
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 5.0391308744, 8.426072502710262, -0.4131113999999982 ], [ 1.3115428872, 0.5581525908054096, -0.4040406000000019 ], [ 7.534122282899999, 8.465263401379584, -0.5926448999999998 ], [ 3.8335266866, 0.5780428494768928, -0.3622298999999991 ], [ 9.97554...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__nvt_md__bilayer_AB_4x4_temp900__bilayer_AB_4x4_temp900_step670_bot.xyz__index_0", "monolayer_from_AB_4x4_temp900_step670_bot" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5093095695111666896260903
5093095695111666896260903333942163454796278043011644950413332101200867981548887093143077921562868071111057938129650560915354231640957008683885715721399442
2025-04-16T15:42:34
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-254.490428
[ [ 1.94931472, 1.5999808, 1.21285272 ], [ -0.32628386, -2.22204189, -0.89965931 ], [ 0.49449814, 0.46553943, 0.34627268 ], [ -0.50443543, 0.66153674, -0.52214108 ], [ -5.28201335, -1.30363042, 1.52361288 ], [ 1.1254407, -4.478880...
[]
null
null
null
null
null
null
5.649824
2.603158
null
CO_4500951112785244416636295
4500951112785244416636295883990568214677438454759361568377265314880427503815869584092897886301168605743776214518519119727542542967743419130441544655449228
11422882986776025949698669807382646449658355753471678182094660242664370337923413801752936471402659214832795170086977429220899107209699141633133950263772090
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 1.182777499, 0.7522420788730847, 3.6162324 ], [ 2.4483980278, 1.507859970149333, 3.8177778 ], [ 3.688250827, 0.7487456956419439, 3.5497545 ], [ 4.9592697058, 1.443039146134185, 3.5616441 ], [ 6.256993803, 0.8176840305105473, 3.2994018 ]...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__nvt_md__bilayer_AB_4x4_temp1500__bilayer_AB_4x4_temp1500_step50_top.xyz__index_0", "monolayer_from_AB_4x4_temp1500_step50_top" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5098503542115296559345005
5098503542115296559345005521744715960407287608444023112844213630396643860875604198819093183295874439321594397625759576144098230028434749247531894471560797
2025-04-16T17:07:04
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-510.963139
[ [ -0.80734146, -0.33868622, 1.22734679 ], [ -0.66536532, 0.33294405, -0.05571174 ], [ 0.99604001, 0.28210153, 0.2725068 ], [ -1.89917553, 1.11627044, 0.08431485 ], [ 0.65836683, -0.76559802, -1.67606146 ], [ -0.3608945, -0.71348...
[]
null
null
null
null
null
null
4.858509
2.343076
null
CO_3742098828676663139600356
3742098828676663139600356946383386134022300283215935969802787126799227431129982342420208163854058627160552557707312403301889858678723455904006474816167005
12597928007878824462070008167940449352066855179569813501874540144665443555305000533065989534887912645899075336106963611789225735562216585939141199102141093
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 0.0472971694182416, 0.0030766674783884, 7.088011424204706 ], [ 1.78560938989608, 1.767355529281729, 7.105447531880851 ], [ 7.084586515102163, 1.754447060309167, 1.798302900168614 ], [ 1.813725973643002, 7.077126438815152, 1.797242181345257 ], [ 0...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp900_strain0.0_step2739" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5108788469174856096439229
5108788469174856096439229626972330894663789065658484757449948690304200590279494841399764170248562296816976266300593661507472230493280510649278136056843450
2025-04-16T19:49:39
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-16.030991
[ [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[]
null
null
null
null
null
null
0
0
null
CO_7668709385369778970158819
7668709385369778970158819581461761779783611510456836228986629543202711141480073142774344673506922909976932162538910888188206126279546178599634218748196716
7668709385369778970158819581461761779783611510456836228986629543202711141480073142774344673506922909976932162538910888188206126279546178599634218748196716
[ [ 2.401, 0, 0 ], [ 1.2005, 2.07932699448644, 0 ], [ 0, 0, 30 ] ]
[ [ 0, 0, 3 ], [ 1.2005, 0.6931089981621456, 3 ] ]
[ true, true, true ]
C2
C
A
[ "C" ]
[ 1 ]
[ 6, 6 ]
2
1
3
[ 1, 1, 1 ]
[ "monolayer_alat2.401_scale0.0005_perturb0", "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.401_scale0.0005_perturb0.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5106210484383428355023087
5106210484383428355023087629726200769111375651743002861594545445798953589740952481436505070211775623141184160429772020804213860716206837377325632678111478
2025-04-16T16:45:11
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-509.138211
[ [ 5.16953687, -5.01537443, 0.15180678 ], [ -0.34059467, -1.85373251, 1.30171659 ], [ -0.26945669, 0.4668008, -1.26727741 ], [ 1.08490768, 0.11430062, -0.32745395 ], [ 0.37348725, 7.32524156, 0.8515833 ], [ -2.26666229, -7.425569...
[]
null
null
null
null
null
null
8.215483
3.555747
null
CO_8000490620617737990995848
8000490620617737990995848361970224344872159120619306094273087116837503132255580207916771635344826128736671447342829534042643631157836854133497001396017507
1089484652292377550259564033345068951679050446906018452786787837180742020676871079152237477724904657900948423965079598973214593050749567887899080929475591
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 9.8089144033, 0.0481787195401512, -0.4091394000000008 ], [ 1.2359629306, 0.694049917913352, -0.4704591000000029 ], [ 9.8408028265, 0.0359320707097352, 3.8305467 ], [ 1.2121196758, 0.771740396963536, 3.7876389 ], [ 7.398250940599999, 8.4086865...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "bilayer__nvt_md__bilayer_AA_4x4_temp900__bilayer_AA_4x4_temp900_step80.xyz__index_0", "bilayer_AA_4x4_temp900_step80" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5114275741920992668067103
5114275741920992668067103428623936769364381674870063505996215713807307781129934435955972539697970766605877131019140094803893800223732457147225903565484193
2025-04-16T16:10:07
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-567.809527
[ [ -2.0724607, 6.53549252, -0.64828893 ], [ 0.17149481, -1.33848878, 1.13405186 ], [ -3.36054536, 0.88952671, 0.75882242 ], [ -1.50111418, -5.06676319, 0.67149194 ], [ -1.35753576, -0.1791718, -0.40422537 ], [ 3.61367507, -0.9822...
[]
null
null
null
null
null
null
11.084579
3.684343
null
CO_1295266237380939312260792
12952662373809393122607929753133214752005723361758368297052042672013309205311256151124453411953497679225947988919306762579910522512954680155937548550633607
2978230403595684523933493796666101082927123586871720201319124930774462930579504865379699432940210750684865371901998230125989624630236276550241873582663261
[ [ 7.395, 0, 0 ], [ 3.6975, 6.40425786098592, 0 ], [ 0, 0, 13.6 ] ]
[ [ 3.7513079427, 6.030870029732949, 0.227354192 ], [ 1.218281103525, 0.4990699177902438, 0.072278968 ], [ 1.55201061315, 1.075783648938399, 3.28472504 ], [ 2.693151735525, 1.977615806522156, 3.076379296 ], [ 6.146863654575, 6.159525229925068, ...
[ true, true, true ]
C72
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
72
1
3
[ 1, 1, 1 ]
[ "graphite_3x3x2_temp1500_step194" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5115461392905370173045459
5115461392905370173045459879562361999725213537030038030743788959144954524338200332049258770289904869060576434423264473911737758524783597415735243887832240
2025-04-16T21:27:46
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-578.275195
[ [ 0.20508402, 3.22278305, 0.32200496 ], [ -3.18916803, 2.68301808, -0.44680328 ], [ 0.2680995, -0.16745056, -0.20779676 ], [ 0.56903904, -1.15883095, 0.12167609 ], [ -2.58492114, 0.56954371, -0.19139339 ], [ 2.12674833, 0.359151...
[]
null
null
null
null
null
null
6.883494
2.798114
null
CO_7842636753040770480078459
7842636753040770480078459324895132599888282379949325179098387582954925776846707338818635886863259607043082294597350608976808619676225852058376597182746346
4917650162321593060489934483347448994072303218307111307259427307811365435616869262753608825623915646232049722204788089733629011390644323086313958742079289
[ [ 7.395, 0, 0 ], [ 3.6975, 6.40425786098592, 0 ], [ 0, 0, 13.6 ] ]
[ [ 3.6643934724, 6.15959919910335, 0.226927288 ], [ 1.270084261725, 0.443035351303545, 0.252207648 ], [ 1.394638616475, 1.044585755071459, 3.421687512 ], [ 2.632912509225, 1.748925778343944, 3.399142248 ], [ 6.1894503873, 6.18312985141772, 0...
[ true, true, true ]
C72
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
72
1
3
[ 1, 1, 1 ]
[ "graphite_3x3x2_temp900_step215" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5118727037907755792141157
5118727037907755792141157025204872007496347897790776611129576795739405879865546338732343961569128699934169364267952841924974522427108437621463777118428757
2025-04-16T17:55:11
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-254.876291
[ [ -4.76469838, -3.59570933, 0.13477865 ], [ 4.66618919, 0.16166111, -0.22573486 ], [ 2.1021597, 1.69560708, 0.29679247 ], [ -1.56276374, -0.40250336, -0.07589795 ], [ -1.31292679, 5.43465544, -0.28369502 ], [ 2.04388058, 0.44830...
[]
null
null
null
null
null
null
6.507165
3.469306
null
CO_3755469340770616433140638
3755469340770616433140638139320115768390227013481104641563132437483558607536116003269767048433910764038611146423840511858159970838029929842091101674975017
12021887396500831762831779626118931202729981411433550699166040659870812686673435002025162398013705747685245224828046071602607104983343005131165740003229932
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 5.0131732905, 8.343506675626523, -0.3136949999999992 ], [ 1.2112814772, 0.489742991465728, -0.3459341999999985 ], [ 7.3864412242, 8.296188859122966, -0.3553569000000003 ], [ 3.7440481233, 0.4933822323421992, -0.308808299999999 ], [ 9.9077500573, ...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_from_AB_4x4_temp900_step300_bot", "monolayer__nvt_md__bilayer_AB_4x4_temp900__bilayer_AB_4x4_temp900_step300_bot.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5117171934354702606053224
5117171934354702606053224872551832781325138873580984681274456800591066134130254390125231991836153756443935338494682194300310789989415629291047646658612653
2025-04-16T17:44:01
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-514.368657
[ [ -1.05447914, -0.21542496, -0.44084262 ], [ 0.80906309, 1.68282734, -0.188058 ], [ -1.74822449, 0.0887888, 0.08492958 ], [ 1.82953529, -0.65394139, -0.11148339 ], [ -0.40195316, 1.16327926, -0.55733185 ], [ -0.01053083, 0.43130...
[]
null
null
null
null
null
null
3.955475
1.869439
null
CO_5058712646934234330643716
5058712646934234330643716428145959272835551791179239742945958056835652161056068817211626240589108369598732091623297781603674857922464320515395956899080456
2150299788646370445020564632901110272131051954013235293399201215199150094201772321886021285678429767315886673988681877635795128590731940219680306183309580
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 9.8385811713, 0.5976010260308088, 0.0781359 ], [ 1.2044126068, 1.267390846659538, 0.0018255 ], [ 1.2815745018, 0.1384636413176016, 3.6888186 ], [ 2.4909562528, 0.8262061337497968, 3.624255 ], [ 2.4560217798, 0.5775272640241104, 0.00614160...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "bilayer_AB_4x4_temp300_step1430", "bilayer__nvt_md__bilayer_AB_4x4_temp300__bilayer_AB_4x4_temp300_step1430.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5119164702447544340851035
5119164702447544340851035102251225787809676415766552559194233647834541475880922406315952541490628400532787283029711521309240095710247066519911548247636044
2025-04-16T21:30:02
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-251.617738
[ [ 6.39645581, -6.49842469, -0.26241248 ], [ -0.3400779, -2.207348, 1.78096731 ], [ 0.8035022, 5.68842155, 0.73711363 ], [ -3.08964437, -6.6804876, -2.11127033 ], [ -1.24661744, 0.71951275, 0.59559853 ], [ 1.42082958, 4.84394083,...
[]
null
null
null
null
null
null
9.122118
4.270329
null
CO_1789413518293624303968567
1789413518293624303968567858140969457548147143573879153574673616227439636975588784420816662544350833520588487221225599688800353643065827532429455785252583
56768847067980290410552566546230039390921655509697450518735627711865650320755172460560288459121297435581048624062327291994686739114341146955218530422374
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 9.813799885399998, 0.0710534477644992, -0.4748525999999984 ], [ 1.2383200622, 0.7069375048703967, -0.5743788000000016 ], [ 7.3932764227, 8.416643812728351, -0.5373069000000008 ], [ 3.8143171388, 0.695892636374936, -0.2944160999999994 ], [ 9.93293...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_from_AA_4x4_temp1500_step80_bot", "monolayer__nvt_md__bilayer_AA_4x4_temp1500__bilayer_AA_4x4_temp1500_step80_bot.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5120938114918578397825296
5120938114918578397825296867133809296833084930025412603003561812298910318771294247746750396407219632180009313819606237206585821643368621040274573023240492
2025-04-16T16:56:11
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-511.194613
[ [ -0.33482475, 0.4686137, -1.37394178 ], [ -0.33345368, 1.57672137, 0.08750007 ], [ -0.95627611, -0.90349978, 0.6491159 ], [ 0.79749384, 5.18295762, -1.42650102 ], [ 0.27181872, -0.63522199, 1.85166644 ], [ -0.67007711, 0.059186...
[]
null
null
null
null
null
null
5.760476
2.397872
null
CO_2898053713947814786278039
2898053713947814786278039168108248421243885050743474799528119203230309114605202405638905070846969017623645959109222596040620435265670703931193914501699280
6886166094754157322561174881751788285318055342863675421956321960300958300062459038687340056961076317432704072300355187271174011142167871149519347619875755
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 0.03125573426014, 7.094392015432644, 7.095735222970919 ], [ 1.801810622394679, 1.752055431518668, 7.105614935233552 ], [ 0.0209061552623248, 1.783925973251211, 1.74116191602197 ], [ 1.77408663682906, 7.011208045501559, 1.797636414463762 ], [ 0.89...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp600_strain0.0_step572" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5120936128959492223428167
5120936128959492223428167661923338883873890922105821205299256964653724329560384366623317749522356210428590742198671526903748336224267422976173244617498315
2025-04-16T20:34:49
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-256.786909
[ [ -0.01157515, 0.06161466, -0.0180633 ], [ -0.04116586, 0.01436055, 0.00040994 ], [ 0.01483453, -0.00715787, 0.00193802 ], [ 0.00405289, -0.04062367, -0.00575501 ], [ 0.07773177, 0.06692787, 0.00602153 ], [ -0.03455055, -0.08216...
[]
null
null
null
null
null
null
0.151481
0.076385
null
CO_7311640522140443032485244
7311640522140443032485244209430885449015599228882144316574361879771019233398391363026043188495513869093302199886138744229435445302341854855385088852447835
7936816009816783352729704438718903009097263454994886773683184184239708455207359490621072440027526099813186677613505568688474981652282356924196975458193381
[ [ 9.628, 0, 0 ], [ 4.814, 8.33809258763658, 0 ], [ 0, 0, 30 ] ]
[ [ -0.0001540602705441969, -0.001141095559990266, 3.000119537584254 ], [ 1.203344320999032, 0.6946493742693391, 2.999591615914156 ], [ 2.406289089262129, 0.0002870852160060475, 2.999517768799535 ], [ 3.609938753251173, 0.6951326181051902, 3.000070145020925 ...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.407_scale0.0005_perturb1.xyz__index_0", "monolayer_alat2.407_scale0.0005_perturb1" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5125212785901115606684199
5125212785901115606684199900789277011151801621227479072893375875468003369900104699996109013837800006553222803892792365401253368402102535066509787966002755
2025-04-16T21:26:02
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-575.090127
[ [ 0.11500875, -5.38918173, 1.43728191 ], [ 0.49322255, 0.72853837, -1.11902861 ], [ 0.83037165, -1.31363465, -0.55035426 ], [ 2.05969524, 1.89593856, 0.52315734 ], [ -0.98576022, -0.24413251, -0.11236969 ], [ -1.42803086, 0.7151...
[]
null
null
null
null
null
null
7.81478
2.988041
null
CO_5893403715038720384425684
5893403715038720384425684087128577621014233927937614992171351115327442061281646036914041415388541540919838606884795895109256222052794393563468836888223259
3330319746539782155689664423416201899200380957717952877932607983548322391716765465479581909509551635825201692702196796329045505127219556085465867970548344
[ [ 7.395, 0, 0 ], [ 3.6975, 6.40425786098592, 0 ], [ 0, 0, 13.6 ] ]
[ [ 3.6820778754, 6.229290973561656, 0.278924576 ], [ 1.230741456675, 0.4389307343559138, 0.342841856 ], [ 1.457914229775, 1.154142241516064, 3.406607968 ], [ 2.67185232375, 1.814999467324243, 3.326565168 ], [ 6.170154318, 6.160114613775924, ...
[ true, true, true ]
C72
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
72
1
3
[ 1, 1, 1 ]
[ "graphite_3x3x2_temp1500_step210", "graphite__nvt_md__graphite_3x3x2_temp1500__graphite_3x3x2_temp1500_step210.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1079236153184784109966014
10792361531847841099660142388890254992797962187067229558656239991507113402594403039627486821308957405111669748750752025532272195239462187607829389068537743
2025-04-16T17:48:35
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-514.512567
[ [ -1.71426353, -1.3366557, 0.23354786 ], [ 1.03463897, -1.37098961, -0.09255227 ], [ -2.04777851, 1.57546033, 0.32734775 ], [ 1.64849081, -0.2944027, 0.11638796 ], [ 1.34687386, 2.32411538, 0.22903313 ], [ -0.3974191, -0.0380265...
[]
null
null
null
null
null
null
3.497723
1.666264
null
CO_1296535798976385025916190
12965357989763850259161907593536537820187395902445044471132759051550955547237046417992328738549362589361446851311663875830596292927952039467554720993572729
6748448445185202056717797974283989458874515201622713244605088491474491587464271352310589308929330436835717210802664787344671990143324086531140714247744469
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 4.972766616099999, 8.367680272734983, -0.5968413000000012 ], [ 1.2467475028, 0.5526606408250928, -0.5721401999999998 ], [ 9.868444104, 0.1595136683924784, 3.8188266 ], [ 1.1968795175, 0.9085714648674664, 3.8755167 ], [ 7.3937346662, 8.3171012...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "bilayer_AA_4x4_temp300_step270", "bilayer__nvt_md__bilayer_AA_4x4_temp300__bilayer_AA_4x4_temp300_step270.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1079056533317468598040702
10790565333174685980407020491847895217665399440903224804245637823351295041055219538596445503152689484455240709054792078577426128433486425394167470735834747
2025-04-17T18:48:22
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-582.653796
[ [ 0.15879001, 1.41817771, 0.34012416 ], [ -0.49450254, -0.47588435, -0.24893898 ], [ -1.14854617, 0.97808714, -0.21993405 ], [ 0.65421756, -1.8860151, -0.28565062 ], [ 0.0302928, -0.36834047, 0.23238692 ], [ 0.22964437, 0.560273...
[]
null
null
null
null
null
null
2.661647
1.20049
null
CO_1082280643771221210047508
10822806437712212100475080253075889049463713839976803288696682697834517545221419549247332781708619317732198085541415621820746711058555998349206570413559798
247650935690190112875543308694659362865497051480291254498796715716062526791467295237024043447764225968643435540824836672094763818134256953082617470300825
[ [ 7.395, 0, 0 ], [ 3.6975, 6.40425786098592, 0 ], [ 0, 0, 13.6 ] ]
[ [ 3.688558446675, 6.271819536604823, 13.507580384 ], [ 1.2239001573, 0.628323659921958, 13.549396032 ], [ 1.32880614495, 0.833950290439266, 3.526104231999999 ], [ 2.512853279175, 1.616270542735048, 3.582107808 ], [ 6.141002673375, 6.30753070311...
[ true, true, true ]
C72
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
72
1
3
[ 1, 1, 1 ]
[ "graphite_3x3x2_temp300_step131" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1078920085224363485835169
10789200852243634858351694520590061466853037606934707714630921072207084445740164844752554176366554403458733986364202342324606110342688201781173755078826619
2025-04-16T18:34:37
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-511.854055
[ [ -0.17166751, 0.54070748, -1.108499 ], [ -0.4196328, 0.17391941, 0.99136733 ], [ 0.88656455, 0.94575521, -1.92877811 ], [ -0.71430434, 0.8304276, -0.68484144 ], [ -1.73198328, 1.62534379, 1.65766401 ], [ -0.53775779, 1.06123803...
[]
null
null
null
null
null
null
5.221553
1.981683
null
CO_7339315056513288084259091
7339315056513288084259091089014073716241898691898532151637054555832445027913952153919472605577318376561707509806537384610356086069616042158362003426235570
5458448329333514892826416680799588955200876648588320290165407374088401301548114697891452767434629612224578912248475763456342750103579425438231642193579510
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 7.085326430812679, 7.10641804482116, 0.0491957580158174 ], [ 1.806262769650037, 1.759345616505061, 7.088698168914024 ], [ 0.0155334672776764, 1.741827264379202, 1.808992048514987 ], [ 1.810811236031897, 7.096448908601967, 1.790693831343487 ], [ 0...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp600_strain0.0_step2959" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1079198300022405678039054
10791983000224056780390546748540312814694780559592824888193676305804040292817833230164449295474719045624969962761592834096000828881086127110239963318521923
2025-04-16T16:41:55
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-418.691695
[ [ 0.721339, -0.40847007, -0.05038943 ], [ -0.18953058, -1.17490666, -0.36492084 ], [ -0.20214577, -3.18774981, 0.17824789 ], [ 1.9649488, -0.02165816, 0.50725152 ], [ -0.53998256, 2.52407578, -0.79394426 ], [ -1.87909009, -3.022...
[]
null
null
null
null
null
null
3.843326
1.661214
null
CO_8519925625079395019643187
8519925625079395019643187551233434934481459013782076267432711162726227194711113545384742759111118422255199407678752632572707988384248888099145428455224723
5911550941961364394174132312135747498879884027189329192651966448064537432395573125023403706023818172340448761934048823497658290152140781949318863504492704
[ [ 8.88768389401873, 1.33226762955019e-15, 0 ], [ 4.44384194700937, 7.69696003302603, 0 ], [ 0, 0, 30 ] ]
[ [ 13.23479544359985, 7.590486365543403, -0.1775163000000006 ], [ 9.49854142985744, 7.431361492062392, -0.1505913000000021 ], [ 10.84093627114991, 7.05218330222929, -0.2233616999999981 ], [ 11.15542940879446, 5.64182813719623, -0.2164094999999975 ], [ ...
[ true, true, true ]
C52
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
52
1
3
[ 1, 1, 1 ]
[ "bilayer__nvt_md__bilayer_twisted_p1q2_temp300__bilayer_twisted_p1q2_temp300_step90.xyz__index_0", "bilayer_twisted_p1q2_temp300_step90" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5103328217285917823842541
5103328217285917823842541155802991444234047620038879688535714288178783661038574962030568436168905226216670153208750032350345811842979647568947493838453024
2025-04-16T15:44:05
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-251.563164
[ [ 0.54649601, 3.05743367, -0.73622481 ], [ -0.61895751, -1.72902215, -0.93521358 ], [ 1.42061383, -4.55513495, -1.03212397 ], [ 1.01167083, 2.97186914, 1.32476251 ], [ -3.79253302, -1.78420179, 0.51624614 ], [ -2.48322888, -5.81...
[]
null
null
null
null
null
null
6.945077
3.818063
null
CO_6379760552281339708861208
637976055228133970886120897723645699469759398270083471456958390233995121919699489026932011919023452233883135346382960658999618646180245807799472268038137
7111072124865523858665758492745489771780470756898369997761204843461442247806436435605069311132291192937662848462850246188481172178272092575275842074727794
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 4.9435967921, 8.412624158934996, -0.03995160000000197 ], [ 1.2652845986, 0.674204403656784, 0.0213369 ], [ 2.4884676874, 0.0111022506458864, -0.04865099999999956 ], [ 3.7367659217, 0.6026808833653609, -0.3647048999999996 ], [ 9.970398032299999, ...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_from_AB_4x4_temp1500_step120_bot", "monolayer__nvt_md__bilayer_AB_4x4_temp1500__bilayer_AB_4x4_temp1500_step120_bot.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5110137019031800312479945
5110137019031800312479945423559878172294949701522962339281628035522022976571015932676293341855877726878200479118209852067561024052027189788111174827844567
2025-04-17T18:06:06
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-499.744323
[ [ 1.27886962, 0.33001329, 4.43231583 ], [ -1.80171603, -3.53662581, -4.6582225 ], [ -0.08000758, 2.03614195, 0.39778072 ], [ 2.40995137, -5.36087623, 6.3611659 ], [ -1.94621843, 1.63284222, -2.30267004 ], [ 1.29205307, 0.5400173...
[]
null
null
null
null
null
null
8.660906
4.473509
null
CO_3042548092070324169762415
3042548092070324169762415291345756419923646484948624970899749709220891761894668410601611680190366376632437075400562229239221270245865604137262734096230381
9111861771600871161851207653204745344112473591301085374051083989389878347638652445070084684527971907568260141741746229391942438931505364266987715277200510
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 0.0656350515879604, 7.103242285931449, 6.966299661504769 ], [ 1.834534530262754, 1.857424148688737, 0.0836930751591298 ], [ 0.0092476313232628, 1.711496051565019, 1.695217621596767 ], [ 1.772517665788373, 0.0742523790775078, 1.66929633200758 ], [ ...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp900_strain0.0_step836" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5112902825462751536075072
511290282546275153607507292788209048068337963665178511078326581277580690463056599070252295196607769152986054869607990834842582104279191416873150312485781
2025-04-16T18:28:20
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-246.000527
[ [ -6.34407621, -7.27723169, -1.55019655 ], [ 10.7649921, -0.30496901, 1.49765832 ], [ 0.03952493, -1.91377764, -3.60217187 ], [ 0.06821432, 0.65093816, -2.94782909 ], [ -5.43582262, 3.11594111, 3.50777758 ], [ 1.72008728, -5.049...
[]
null
null
null
null
null
null
10.87295
4.71263
null
CO_6430787230169865066491094
6430787230169865066491094079521648508054642799157056411758049419705982886652883913653042950008569108888993920951484124819368509646527205817709442251505778
6360841275100068104985060218204209337200527795686717147659654085014100284063889756203465997092772842954661960707565799459779267535187644184101817460078242
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 5.0865614677, 8.157420631301541, 0.3984195 ], [ 1.2106693191, 0.3026999802362536, 0.1922625 ], [ 7.5621068856, 8.094521340814708, 0.6061764 ], [ 3.9086670351, 0.2141260199886808, 0.5072597999999999 ], [ 10.1750885264, 7.997667443665099, 0...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_from_AB_4x4_temp1500_step590_bot", "monolayer__nvt_md__bilayer_AB_4x4_temp1500__bilayer_AB_4x4_temp1500_step590_bot.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5121314760599801758680910
5121314760599801758680910172884989136576691839962957144842005698073484353309013197229357931272582700066554691573433164245037850467742568660541819643222120
2025-04-16T21:43:16
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-253.373047
[ [ 0.63092562, -1.24379471, -0.4653538 ], [ 2.79951564, 1.88847183, -0.20005171 ], [ -1.45583035, -0.06136111, -0.42608314 ], [ 1.30273976, 1.33674622, 2.70784754 ], [ 1.03330833, 0.64393521, -0.13638603 ], [ 0.3786064, 2.5266407...
[]
null
null
null
null
null
null
8.256628
3.286642
null
CO_1000465912830590003980032
10004659128305900039800321884824979478892914779781562703131754611101046129892977045289535500415695397005149317525410784451151966588671968850165818745509987
1138227222927992118105841476129667978386819461240916871500115401230272949712503780174194554902703344166174251939769434917368897031882289875881770104408032
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 4.950139543000001, 8.383012834562766, -0.6602786999999992 ], [ 1.2273424312, 0.5223905317943311, -0.6918006000000005 ], [ 7.447278755299999, 8.371647326223782, -0.7514813999999994 ], [ 3.7330026555, 0.5289193738172344, -0.813863099999999 ], [ 9.8...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_from_AB_4x4_temp1500_step210_bot", "monolayer__nvt_md__bilayer_AB_4x4_temp1500__bilayer_AB_4x4_temp1500_step210_bot.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5124855708748930139639036
5124855708748930139639036126818234630862487402696466199706530850393431687562197999586731147573972456118287423240883806297354670132070259429331849985125996
2025-04-16T20:04:32
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-511.905158
[ [ 1.57362114, 0.08487254, 1.27037036 ], [ 0.19224005, -1.21656156, -0.9291684 ], [ 0.01673731, -1.09559234, 2.13706104 ], [ 0.60776173, 2.18618267, -1.66843022 ], [ -0.56316765, -2.39407869, -0.64097385 ], [ -1.26333051, 0.45021...
[]
null
null
null
null
null
null
5.325252
2.133859
null
CO_5242969324861799484069794
5242969324861799484069794399604773109497762904823997563010211113661298720260841116179821853426284339058955432750224276429446054110627475151232938359138479
3085442523237041114872316473973488462565086393665609233904422905490883668878153542414306734246119772684553985879991960532786011312723174935122052002787798
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 7.096079057373048, 7.106439299004794, 7.07856610764838 ], [ 1.77362757489626, 1.812504391215755, 0.029803838940005 ], [ 7.101575858416642, 1.816995705879749, 1.737956657178386 ], [ 1.76653599923787, 7.07574783133223, 1.819530569386041 ], [ 0.8968...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp900_strain0.0_step2233" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5130425171238091931454467
5130425171238091931454467343742915070819833368663655493090031039171189608100601826887099132473313774378861179000065340447601781524030398123956054219850612
2025-04-16T17:10:51
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-565.174611
[ [ -3.94806748, -4.08068874, 0.29103046 ], [ 7.02800123, -1.1859456, -0.63445945 ], [ 0.36134624, 1.22977755, -1.06832978 ], [ 0.10387202, 1.07646527, -1.06782663 ], [ 5.69065071, -2.17531402, 0.53666896 ], [ 0.2369477, -0.195171...
[]
null
null
null
null
null
null
10.345514
4.186825
null
CO_1109110324570263560189588
11091103245702635601895883442503138567035329590285252358359866947847481195424852931950015055936683684076922270691365860732013483651053120845410178786130108
2661408003453310248267077540566980155015217333657245184830144446010253581814684011084887704670863059469501881612493897246958117011723241446360201824399806
[ [ 7.395, 0, 0 ], [ 3.6975, 6.40425786098592, 0 ], [ 0, 0, 13.6 ] ]
[ [ 3.733128259575, 6.337590368230922, 13.282608232 ], [ 1.10197161915, 0.6742699832572704, 13.367592456 ], [ 1.32978997575, 0.8771594339652146, 3.887911016 ], [ 2.58975140685, 1.574680843894158, 3.90656736 ], [ 6.015349717425, 6.338285742549361,...
[ true, true, true ]
C72
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
72
1
3
[ 1, 1, 1 ]
[ "graphite_3x3x2_temp1500_step93" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_5130620515771075964754350
5130620515771075964754350434705213342711621798529231369311011858535325001505029228994055157304683309634849935114683350377047922864909399984268562259716453
2025-04-16T20:03:00
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-250.664422
[ [ -3.44815657, -2.24259008, 1.22887747 ], [ 0.20557885, -3.35387092, 0.50840354 ], [ 1.64966533, -2.80478093, -0.19414529 ], [ -2.16335822, -0.59346834, 1.97858323 ], [ -1.63646029, 3.53492241, -2.96088609 ], [ 2.69264806, -1.71...
[]
null
null
null
null
null
null
5.894711
3.555464
null
CO_3966523015620819424502588
3966523015620819424502588704098359233207648350360670678685419663354742828235623711604589246514037874414549516154572297206170519227897096075229063491847120
3857811938204690239664303587569961311581749312576685597515398810475139284434305755305611974067226366967522738825163072871038107005801209081831702510822504
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 5.197048930199999, 7.750364037747531, -1.156922399999999 ], [ 6.416332388999999, 8.480109581170426, -1.170072600000001 ], [ 7.645722150599999, 7.746140813944333, -1.1700306 ], [ 8.9071948732, 8.431437733775056, -1.111296600000003 ], [ 10.11942996...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_from_AA_4x4_temp1500_step870_bot", "monolayer__nvt_md__bilayer_AA_4x4_temp1500__bilayer_AA_4x4_temp1500_step870_bot.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1078893789883289830120914
10788937898832898301209144314451453969100791661677036068138785026867148599088815354201865024281869034103484692178641676306940131007987306710694066431249394
2025-04-16T21:51:00
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-258.02703
[ [ -0.12418415, 0.09038653, 0.01976838 ], [ 0.14591183, -0.0837769, -0.02130138 ], [ -0.0753548, -0.13931776, 0.0365681 ], [ -0.10640064, 0.04164185, 0.01348851 ], [ 0.25029789, -0.14340537, -0.04625995 ], [ -0.18874293, 0.018445...
[]
null
null
null
null
null
null
0.411671
0.242467
null
CO_7901071970363401791220993
7901071970363401791220993125447201493072876371815373158767638560717408684692128484082889108622995344840462982269561574777730949945440179928917640499120871
1801168478588113454540775635808000437196769000609708924897056401937348992632675476327373268516107488834775767494844113912625971154040762128865512566683541
[ [ 9.908, 0, 0 ], [ 4.954, 8.58057970069622, 0 ], [ 0, 0, 30 ] ]
[ [ 0.0001290304708592186, -0.002218148027281697, 2.999872823695315 ], [ 1.236147859786474, 0.7152982576001419, 3.002135892350049 ], [ 2.47790417619986, 0.001113610002937782, 2.999304493776559 ], [ 3.715351325329263, 0.7164234764932109, 3.001151138136922 ]...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_alat2.477_scale0.0015_perturb1", "monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.477_scale0.0015_perturb1.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1078803903724082342763826
10788039037240823427638262095315812711633685724695044799645017376027724536010719277919796258897285066821823237879294678338888584759702980691674767526124060
2025-04-16T21:51:00
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-514.225594
[ [ 2.7469974, -0.21405987, -0.72891789 ], [ 0.78523682, 1.03429211, -0.04440336 ], [ 1.23927194, 0.28906114, -0.78784756 ], [ -0.95249673, -0.26571304, 0.26179399 ], [ -2.06015537, 0.16151455, 0.90268228 ], [ 1.75354635, -0.13994...
[]
null
null
null
null
null
null
3.683553
1.92621
null
CO_3000759016461346115404455
3000759016461346115404455233605700815484066029814892496783846712697971542061483523576921071160376838195135445227532566010649333446304718622558107995534630
11871605885612777731459992051687791450025507511823134084713787434007246837370077382045583293646736305063341729019885518983634203163096651294450485486833518
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 4.9632279535, 6.774885497824444, -0.0121046999999983 ], [ 6.214313018199999, 7.477615063720402, -0.1334628000000002 ], [ 9.7556869681, 1.715394557168292, 3.5945271 ], [ 11.0099601159, 2.471766272289714, 3.6427071 ], [ 7.494125390099999, 6.793...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "bilayer__nvt_md__bilayer_AA_4x4_temp300__bilayer_AA_4x4_temp300_step1140.xyz__index_0", "bilayer_AA_4x4_temp300_step1140" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1078804032360413927091462
10788040323604139270914626776830914842519165720534200843746497594259732680939248298273055841344858587795291425191619798304994592006080258804915099643095925
2025-04-16T16:50:24
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-257.193778
[ [ 2.16140531, -0.60482276, -0.45112598 ], [ -1.78644612, -0.14143346, 0.25246736 ], [ -0.38522632, -0.78438127, -0.15868198 ], [ 0.91380409, 0.14937435, 0.40136844 ], [ 0.70538862, 0.26353024, -0.22724463 ], [ 0.30100647, -1.080...
[]
null
null
null
null
null
null
3.901912
1.352834
null
CO_9466352049867298173701880
9466352049867298173701880076622238437387218612167099922368778280759945674606386176109913649820839403083479935631546410903771854900126031067957367263821925
11809535725361903185731500064556878765953059264506496322945711446408539145923332562392470804027879812316793947726928223925823988971314739661768470095597948
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 1.1896451369, 0.8857384924043656, 3.4794672 ], [ 2.476808829, 1.574759360095522, 3.5440608 ], [ 3.692575028599999, 0.8767780817571775, 3.4215036 ], [ 4.894277565099999, 1.600535985641393, 3.3997662 ], [ 6.122165106399999, 0.8816892082446448, ...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__nvt_md__bilayer_AB_4x4_temp300__bilayer_AB_4x4_temp300_step280_top.xyz__index_0", "monolayer_from_AB_4x4_temp300_step280_top" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1030180887562105554621251
10301808875621055546212513874900880078087402803959363869572699429307900678054779541848987274273974946017594189025843639752344464809696838142533796839443436
2025-04-16T16:04:40
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-254.842018
[ [ -0.9517084, 1.78691836, -1.65105154 ], [ -1.35166553, 0.13210048, 0.73078858 ], [ 1.32728004, -2.45373939, 0.54310459 ], [ 2.07369468, 0.83748071, -0.26152338 ], [ -1.35474205, 1.2788944, -0.88079958 ], [ -0.4364819, -1.604955...
[]
null
null
null
null
null
null
6.977009
2.794603
null
CO_1199653000068863496515959
11996530000688634965159599179388759463064497661356966368501661696678049385463226591170590050909986906906522336430215634075190027701757826693515422815375462
6110813968547199408771447775903736509187536960028367632014969453983043945991946478559980169972025788308253534880031040153304543871094641441110791762395625
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 1.0071196763, 1.196009415502501, 3.7279779 ], [ 2.2386481705, 1.901450202615964, 3.4087089 ], [ 3.4460848393, 1.235292279314693, 3.345375 ], [ 4.6539900553, 1.936672766944916, 3.3211779 ], [ 5.9389431354, 1.260568518846437, 3.4231563 ],...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_from_AB_4x4_temp1500_step620_top", "monolayer__nvt_md__bilayer_AB_4x4_temp1500__bilayer_AB_4x4_temp1500_step620_top.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1078580351033818692604465
10785803510338186926044655343314111782246617263137684683238517989398450575444539072250476086249301550400255815360850893800846774611825540025547467468353772
2025-04-16T16:08:40
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-255.536706
[ [ -4.02859509, -2.91959405, -0.38280596 ], [ 1.56349846, 0.60571589, 0.36451285 ], [ 0.95839152, 2.43603321, -0.3638107 ], [ -1.70289214, 1.54141837, -0.50197366 ], [ -1.06270257, 0.66799253, 0.37315698 ], [ 0.41664785, 1.524666...
[]
null
null
null
null
null
null
5.756559
2.459141
null
CO_1226599843403501660970141
12265998434035016609701410939092104354666801250027996859995970983020648507414174755174710467334451338333284203011164929266474719363485035701588626261383034
2088879909537876096120824878906360724987987169044689676383812417890594504918168689071799406388816158350153182500369029681477119007298256719449281081928382
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 5.0600055297, 8.288472753082923, 0.1784862 ], [ 1.3091119042, 0.4139734482131248, 0.1041318 ], [ 7.469173427599999, 8.207925889637075, 0.1679004 ], [ 3.7931712349, 0.3951769513940248, 0.0972933 ], [ 9.9270988283, 8.213641476301863, 0.0368...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer__nvt_md__bilayer_AB_4x4_temp900__bilayer_AB_4x4_temp900_step400_bot.xyz__index_0", "monolayer_from_AB_4x4_temp900_step400_bot" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1078580318632281710899309
10785803186322817108993096380764965404567136493149580399885864941324732740641177440369720552829150750280542731333523253171815378196204302014083610512581205
2025-04-16T20:10:41
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-512.405215
[ [ 1.15594803, -0.11879701, 1.0573381 ], [ -1.56853666, 0.31084382, -0.44282783 ], [ 0.57719407, 0.41946966, 0.4787189 ], [ -0.43073123, -1.04648723, 1.71506119 ], [ -1.23191975, 0.36720602, 0.10767722 ], [ 3.55812297, -1.0371806...
[]
null
null
null
null
null
null
3.843175
1.757918
null
CO_4186483384428291707198319
4186483384428291707198319878960790156857655621558078374130640901004679905874458195321691056003237723915860269979745388362615927102475013204137710958973273
399716471433187883260329850345545767102007809207370997483189205707481844374688680068143311364339967441931108353824457720629587710780873491470067910826087
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 7.088085707221085, 7.081945380677702, 7.100017905431017 ], [ 1.805119735292741, 1.801035235655289, 7.101004838827578 ], [ 0.0079541116591014, 1.732206227615711, 1.77498172940537 ], [ 1.787356426923397, 0.0151024836142258, 1.713218066944714 ], [ 0...
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp300_strain0.0_step3124" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1030257847658915295567166
10302578476589152955671665454370731968174034300203203101260204870361046468635003439236283447002807192503308369386726643451742929838405398832749714216577171
2025-04-16T16:25:26
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-208.538547
[ [ 2.48065311, -1.54069528, -0.00603909 ], [ -0.87572929, 0.66821272, -0.69231709 ], [ 0.2974343, 1.87731562, 1.11441093 ], [ 0.57339128, -0.5492371, 0.28980016 ], [ 0.15641492, -2.26264269, -0.06661076 ], [ -1.37559149, 0.473981...
[]
null
null
null
null
null
null
3.555372
1.738494
null
CO_6924989837623219527855836
692498983762321952785583600619075371607305814950180546878468878087322655533369756991270990371892526269911850323250406015773402102958010243443065209216245
11958746058709632027629245585322139262199458548867781295819934143861170315598463753485870430068154902713667766310542326416191355388966597456463107892461031
[ [ 8.88768389401873, 1.33226762955019e-15, 0 ], [ 4.44384194700937, 7.69696003302603, 0 ], [ 0, 0, 30 ] ]
[ [ 12.65674194947221, 6.990292739354463, -0.1315314000000001 ], [ 8.957592238373023, 6.737664117854607, -0.3222807000000003 ], [ 10.29957149155378, 6.338437194413763, -0.3668858999999998 ], [ 10.61703911485059, 4.999486188791811, -0.3219861000000002 ], ...
[ true, true, true ]
C26
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
26
1
3
[ 1, 1, 1 ]
[ "monolayer_from_twisted_p1q2_temp300_step680_bot" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1030212477495354719355924
1030212477495354719355924929406055893775369775114600332435990277539786390900992114384442851536515249257590200759545377310266237496724024374324473072989160
2025-04-16T21:29:37
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-254.188254
[ [ 0.95728839, -3.29484478, 0.43378085 ], [ -0.64264841, 1.2089875, 0.02142594 ], [ -0.32679939, 6.57638396, -1.77851514 ], [ 1.37123956, -4.61679078, 1.57288209 ], [ -2.13796478, -2.68691224, -1.4736703 ], [ -0.42198652, -0.3603...
[]
null
null
null
null
null
null
6.820465
2.787772
null
CO_5871037756090473283492406
58710377560904732834924061737668219041576441252451391977529091414437231570588588228027678990999702532155264576506066344751973062418618539222897534650798
1954834221370227038462890020868345447432045254956085438727589477566794652654804695826089010514752496466775885195521526379324420179910774348149938941962250
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 1.0803602, 1.192879953551686, 3.697203 ], [ 2.3693660852, 1.756712523348182, 3.5868207 ], [ 3.5807655866, 0.9915586067282897, 3.8924799 ], [ 4.785336791499999, 1.84289581683167, 3.7813554 ], [ 6.0694372281, 1.178707843248135, 4.0263789 ...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_from_AB_4x4_temp1500_step400_top", "monolayer__nvt_md__bilayer_AB_4x4_temp1500__bilayer_AB_4x4_temp1500_step400_top.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1079763102864865117752664
10797631028648651177526645811811922964218958380189374581198690256823368548108808084249554167848109141399147802308964046384789109298063544756081655366957293
2025-04-16T21:52:07
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-505.338522
[ [ 2.70505489, -1.67694145, 0.53344902 ], [ 2.59790038, -1.8041059, 2.23772422 ], [ 1.03713407, 0.25352969, 1.22263934 ], [ -3.86602407, -1.22733067, 0.76008054 ], [ -2.60762583, 2.95626482, 0.79701925 ], [ -0.14355004, 2.4491782...
[]
null
null
null
null
null
null
6.916482
3.378616
null
CO_1130284048488411667991165
11302840484884116679911658292639694204787097848811657038941924737555316294539064721679145645384927525231916590058476496725870521085555424536186489733351947
11811598054672697898901830536506429869284575582413823558025885883387967138170909096791168458739314181669093953594298310492482012057457431290799411473742457
[ [ 7.10842262195238, 0, 0 ], [ 0, 7.10842262195238, 0 ], [ 0, 0, 7.10842262195238 ] ]
[ [ 7.043880417305638, 0.0167264027617648, 7.081814088111911 ], [ 1.67946642333424, 1.801157571608579, 7.064688049830449 ], [ 0.0017104997350506, 1.722822825420406, 1.750361067902964 ], [ 1.919743121124467, 7.079455158065464, 1.66993047438951 ], [ 0....
[ true, true, true ]
C64
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6...
64
1
3
[ 1, 1, 1 ]
[ "inst_cubic_diamond_temp900_strain0.0_step704" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1080896652456003590760614
10808966524560035907606147763591952513253755340946850064538658599286700072144016022315447889738323631157426474548168095544818515262841021948965505968358369
2025-04-16T17:47:45
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-254.052636
[ [ -0.17376869, -0.14965168, 2.03949163 ], [ 3.23560152, -2.94462663, -0.51517993 ], [ 0.13839152, -2.17502756, -0.14656227 ], [ -0.77754125, -0.46459185, -0.47910004 ], [ -4.16965532, 1.41577402, -0.74910363 ], [ 2.80577004, -2....
[]
null
null
null
null
null
null
5.457453
2.884208
null
CO_7448172768216523346901386
7448172768216523346901386701023872328926513898593417341322810957743933345124159131062619166186848396072177340772416457681556803372611826802694999525546971
6699982061551153216528394108218507684890697309193299872263949451434178576315909534031352262363773644538849207567295208198090736523032877100795150646015458
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 1.0689225507, 0.659933582392084, 3.0989148 ], [ 2.2818224483, 1.339860660092354, 3.3898218 ], [ 3.5765682339, 0.6553867300916937, 3.4091904 ], [ 4.8208745979, 1.368809101081022, 3.5837658 ], [ 6.0733420346, 0.5961506751007808, 3.4735326 ...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_from_AB_4x4_temp900_step890_top", "monolayer__nvt_md__bilayer_AB_4x4_temp900__bilayer_AB_4x4_temp900_step890_top.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1080808554862583804006799
10808085548625838040067992614569922139769129413066606899634317082260224303581741594967135611103914340806077453984750666441317010582621628747918429104192321
2025-04-16T15:43:39
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-208.44916
[ [ 2.83485763, -0.97173885, 0.04099274 ], [ 2.06625255, -1.32992392, 0.05745054 ], [ 0.10848216, 3.50267873, 0.34021915 ], [ 3.67949192, 0.13723154, 0.15497008 ], [ -1.28446864, -2.74889295, 0.55262112 ], [ -0.5825392, 0.24230365...
[]
null
null
null
null
null
null
3.68531
2.178012
null
CO_9334683582657306887785854
9334683582657306887785854627139578780910132540445148562665123779933589275789351008879434240203366961360990767190723460371925900474573998199860808463011706
9001026890012417466808922108061586629854140023414122302248501901462069680276108291937808668166790678349357287417290611770222286073107830430231708288196926
[ [ 8.88768389401873, 1.33226762955019e-15, 0 ], [ 4.44384194700937, 7.69696003302603, 0 ], [ 0, 0, 30 ] ]
[ [ 13.02309387947185, 7.407073580748526, -0.1347050999999979 ], [ 9.280176324688863, 7.180146032424044, -0.1482156000000003 ], [ 10.65524824666462, 6.732372534803583, -0.2451372000000021 ], [ 10.96152298750021, 5.392377821401562, -0.2525988000000012 ], ...
[ true, true, true ]
C26
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
26
1
3
[ 1, 1, 1 ]
[ "monolayer_from_twisted_p1q2_temp300_step290_bot" ]
null
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
PO_1080622929213356051465328
108062292921335605146532873354525322841482633239467192402323172708874100471893026075648183627770791216316042465988766292935342256933368723028514353999736
2025-04-16T15:43:59
DS_qph0akhjv9kv_0
1
VASP
DFT-PBE+MDB
-257.077679
[ [ -0.00142116, -0.7264815, 0.61700843 ], [ -0.80223646, 0.73246903, -0.53678182 ], [ 1.16234598, 0.6268222, 0.86555162 ], [ -1.24155094, -0.36968546, -0.18949287 ], [ 0.5895519, 0.07450242, 0.10662047 ], [ 0.5285559, 2.10605352,...
[]
null
null
null
null
null
null
2.893751
1.264745
null
CO_8740484666907535526482879
8740484666907535526482879966019126823039767347050925579232278065304446925884386542972573647660112396166441175185533966811226698928586868418159709835062516
3732895596159894878010823695974761354700424866784419082464781371981109108332835093674481857079671871140537327056443655783668652423336139360908887166601605
[ [ 9.86, 0, 0 ], [ 4.93, 8.53901048131456, 0 ], [ 0, 0, 30 ] ]
[ [ 4.935487730899999, 8.513006545995152, -0.2767017000000003 ], [ 1.2523401441, 0.6827757769865032, -0.2421806999999987 ], [ 7.389929889399999, 8.510248872560634, -0.3071184000000002 ], [ 3.7078684309, 0.703066686029708, -0.1693134000000001 ], [ 9.8...
[ true, true, true ]
C32
C
A
[ "C" ]
[ 1 ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
1
3
[ 1, 1, 1 ]
[ "monolayer_from_AB_4x4_temp300_step50_bot", "monolayer__nvt_md__bilayer_AB_4x4_temp300__bilayer_AB_4x4_temp300_step50_bot.xyz__index_0" ]
[]
data/MD/5165/MD_7964639482890510039065165.json
null
null
null
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}