Datasets:
colabfit
/
JARVIS_Open_Catalyst_10K

Dataset card Data Studio Files
xet
Community
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_4961235172628195194307132
4961235172628195194307132471328800246019776163686267741042108193465237723775457278596210688169547062565134743342960367958649482034179991974992041946782403
2025-04-16T17:36:02
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-1.834579
[]
[]
null
null
null
null
null
null
null
null
null
CO_5651905445556949149412481
5651905445556949149412481061802040516195551444353716558523384758951656149611882674748154991208387470924278080547802687007188997305007850196177805310940775
10121034343447246986435329630072024552539792747838796537030721410869245891607268179159772528029900427163934965117681144145478982335358206506122739390477995
[ [ 8.331488609313965, 0, -2.3541173934936523 ], [ 6.335974216461182, 13.076995849609375, 6.503630638122559 ], [ 0, 0, 47.76029968261719 ] ]
[ [ 0, 0, 21.890138626098633 ], [ 1.5839935541152954, 3.2692489624023438, 19.536020278930664 ], [ 0, 0, 29.850189208984375 ], [ 1.5839935541152954, 3.2692489624023438, 27.496070861816406 ], [ 3.167987108230591, 6.5384979248046875, 25.14195442199707 ], [ 4.751980781555176, 9.807746887207031, 22.7878360748291 ], [ 3.167987108230591, 6.5384979248046875, 33.10200500488281 ], [ 4.751980781555176, 9.807746887207031, 30.747886657714844 ], [ 4.165744304656982, 0, 20.71307945251465 ], [ 5.749737739562988, 3.2692489624023438, 18.358963012695312 ], [ 4.165744304656982, 0, 28.67313003540039 ], [ 5.749737739562988, 3.2692489624023438, 26.319011688232422 ], [ 7.333731174468994, 6.5384979248046875, 23.964895248413086 ], [ 8.917724609375, 9.807746887207031, 21.610776901245117 ], [ 7.333731174468994, 6.5384979248046875, 31.924945831298828 ], [ 8.917724609375, 9.807746887207031, 29.57082748413086 ], [ 4.060224533081055, 5.514079570770264, 20.33963394165039 ], [ 2.476231098175049, 2.24483060836792, 22.693750381469727 ], [ 3.2735068798065186, 1.0244182348251343, 17.555349349975586 ], [ 4.857500076293945, 4.293667316436768, 23.16128158569336 ], [ 4.060224533081055, 5.514079570770264, 28.2996826171875 ], [ 2.476231098175049, 2.24483060836792, 30.65380096435547 ], [ 3.2735068798065186, 1.0244182348251343, 25.515399932861328 ], [ 4.857500076293945, 4.293667316436768, 31.1213321685791 ], [ 7.228211879730225, 12.05257797241211, 23.591447830200195 ], [ 5.6442179679870605, 8.783329010009766, 25.945566177368164 ], [ 6.441493988037109, 7.562916278839111, 20.807165145874023 ], [ 8.025486946105957, 10.832164764404297, 26.413097381591797 ], [ 7.228211879730225, 12.05257797241211, 31.551498413085938 ], [ 5.6442179679870605, 8.783329010009766, 33.905616760253906 ], [ 6.441493988037109, 7.562916278839111, 28.767215728759766 ], [ 8.025486946105957, 10.832164764404297, 34.37314987182617 ], [ 8.225969314575195, 5.514079570770264, 19.162574768066406 ], [ 6.641975402832031, 2.24483060836792, 21.516691207885742 ], [ 7.439250946044922, 1.0244182348251343, 16.3782901763916 ], [ 9.023244857788086, 4.293667316436768, 21.984224319458008 ], [ 8.225969314575195, 5.514079570770264, 27.12262535095215 ], [ 6.641975402832031, 2.24483060836792, 29.476741790771484 ], [ 7.439250946044922, 1.0244182348251343, 24.338340759277344 ], [ 9.023244857788086, 4.293667316436768, 29.94427490234375 ], [ 11.393956184387207, 12.05257797241211, 22.414390563964844 ], [ 9.809962272644043, 8.783329010009766, 24.76850700378418 ], [ 10.607237815856934, 7.562916278839111, 19.63010597229004 ], [ 12.191231727600098, 10.832164764404297, 25.236040115356445 ], [ 11.393956184387207, 12.05257797241211, 30.374441146850586 ], [ 9.809962272644043, 8.783329010009766, 32.72855758666992 ], [ 10.607237815856934, 7.562916278839111, 27.59015655517578 ], [ 12.191231727600098, 10.832164764404297, 33.19609069824219 ], [ 1.506908655166626, 0.24421878159046173, 19.263208389282227 ], [ 3.090902090072632, 3.513467788696289, 24.869140625 ], [ 5.826822757720947, 6.294279098510742, 18.63177490234375 ], [ 4.242829322814941, 3.0250301361083984, 20.985891342163086 ], [ 1.506908655166626, 0.24421878159046173, 27.22325897216797 ], [ 3.090902090072632, 3.513467788696289, 32.829193115234375 ], [ 5.826822757720947, 6.294279098510742, 26.591825485229492 ], [ 4.242829322814941, 3.0250301361083984, 28.945941925048828 ], [ 4.674895763397217, 6.782716751098633, 22.515024185180664 ], [ 6.258889198303223, 10.051965713500977, 28.120956420898438 ], [ 8.994810104370117, 12.83277702331543, 21.883588790893555 ], [ 7.410816192626953, 9.563528060913086, 24.237707138061523 ], [ 4.674895763397217, 6.782716751098633, 30.475074768066406 ], [ 6.258889198303223, 10.051965713500977, 36.08100891113281 ], [ 8.994810104370117, 12.83277702331543, 29.843639373779297 ], [ 7.410816192626953, 9.563528060913086, 32.197757720947266 ], [ 5.672652721405029, 0.24421878159046173, 18.086149215698242 ], [ 7.256646633148193, 3.513467788696289, 23.69208335876465 ], [ 9.99256706237793, 6.294279098510742, 17.454715728759766 ], [ 8.408573150634766, 3.0250301361083984, 19.808834075927734 ], [ 5.672652721405029, 0.24421878159046173, 26.046199798583984 ], [ 7.256646633148193, 3.513467788696289, 31.652132034301758 ], [ 9.99256706237793, 6.294279098510742, 25.414766311645508 ], [ 8.408573150634766, 3.0250301361083984, 27.768882751464844 ], [ 8.8406400680542, 6.782716751098633, 21.33796501159668 ], [ 10.424633979797363, 10.051965713500977, 26.943897247314453 ], [ 13.160553932189941, 12.83277702331543, 20.706531524658203 ], [ 11.576560974121094, 9.563528060913086, 23.06064796447754 ], [ 8.8406400680542, 6.782716751098633, 29.298015594482422 ], [ 10.424633979797363, 10.051965713500977, 34.90394973754883 ], [ 13.160553932189941, 12.83277702331543, 28.666582107543945 ], [ 11.576560974121094, 9.563528060913086, 31.02069854736328 ], [ 4.763988971710205, 4.6792192459106445, 33.20293426513672 ], [ 5.269901275634766, 4.259855270385742, 34.51788330078125 ] ]
[ true, true, true ]
CAl32Ge32NY16
Al32CGe32NY16
A32B32C16DE
[ "Al", "C", "Ge", "N", "Y" ]
[ 0.3902439024390244, 0.012195121951219513, 0.3902439024390244, 0.012195121951219513, 0.1951219512195122 ]
[ 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 6, 7 ]
82
5
0
[ 0, 0, 0 ]
[ "ocp10k_30847", "ocp10k_55790", "ocp100k_145790", "ocp100k_120847", "ocp_all_481175", "ocp_all_506118" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4961374126585544360638031
4961374126585544360638031525751186442368401471370479747963297590799079444546150477499468232564093737465716027876334324622936568315343008894995712477424572
2025-04-16T17:44:15
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.554103
[]
[]
null
null
null
null
null
null
null
null
null
CO_1299569447881863355490287
12995694478818633554902873257461770558666579574765688186114641615191236113302663668909281448625004137839418373844374153294579204086680093947696793493807954
3086103604574516038125077771141498132652619391082685219754549448705919626264222967000014925443862128404198646568253851305852721726977507399556588624454183
[ [ 13.11361312866211, 0, 0 ], [ 0, 10.819161415100098, 0 ], [ 0, 0, 39.34083938598633 ] ]
[ [ 0, 5.409580707550049, 24.079307556152344 ], [ 6.556806564331055, 2.7047903537750244, 24.079307556152344 ], [ 0.6958358287811279, 9.740599632263184, 22.90264129638672 ], [ 1.176666021347046, 1.6262292861938477, 18.21833610534668 ], [ 5.38014030456543, 7.0358099937438965, 23.38347053527832 ], [ 5.860970497131348, 4.331019401550293, 18.69916534423828 ], [ 5.860970497131348, 9.19293212890625, 25.255971908569336 ], [ 5.38014030456543, 6.4881415367126465, 16.826663970947266 ], [ 1.176666021347046, 1.0785609483718872, 24.775142669677734 ], [ 0.6958358287811279, 3.783351182937622, 16.345834732055664 ], [ 3.253842353820801, 4.849407196044922, 16.360685348510742 ], [ 1.1618146896362305, 2.1446168422698975, 14.219535827636719 ], [ 11.951798439025879, 2.1446168422698975, 20.825464248657227 ], [ 3.302964210510254, 10.258987426757812, 25.241121292114258 ], [ 3.302964210510254, 3.2649636268615723, 18.684314727783203 ], [ 5.394991874694824, 5.969753742218018, 20.825464248657227 ], [ 7.718621253967285, 5.969753742218018, 14.219535827636719 ], [ 3.253842353820801, 8.674544334411621, 22.917491912841797 ], [ 2.86820125579834, 5.685990810394287, 13.709787368774414 ], [ 3.8127126693725586, 2.9812004566192627, 13.833894729614258 ], [ 9.30090045928955, 2.9812004566192627, 21.211105346679688 ], [ 3.688605308532715, 0.276410311460495, 14.778406143188477 ], [ 3.688605308532715, 2.428380012512207, 21.33521270751953 ], [ 2.744093894958496, 5.133170127868652, 21.211105346679688 ], [ 10.369519233703613, 5.133170127868652, 13.833894729614258 ], [ 2.86820125579834, 7.837960243225098, 20.26659393310547 ], [ 2.8626463413238525, 5.631470680236816, 23.952512741088867 ], [ 6.683599948883057, 2.926680564880371, 13.828339576721191 ], [ 6.4300127029418945, 2.926680564880371, 21.216659545898438 ], [ 10.250967025756836, 5.631470680236816, 24.206100463867188 ], [ 3.694160223007202, 2.4828999042510986, 24.206100463867188 ], [ 12.98681926727295, 5.187690258026123, 21.216659545898438 ], [ 0.12679368257522583, 5.187690258026123, 13.828339576721191 ], [ 9.419452667236328, 2.4828999042510986, 23.952512741088867 ], [ 1.2102056741714478, 7.869813442230225, 24.99597930908203 ], [ 5.640134334564209, 5.165023326873779, 25.289512634277344 ], [ 7.4734787940979, 5.165023326873779, 22.86910057067871 ], [ 11.903407096862793, 7.869813442230225, 23.162633895874023 ], [ 5.3466010093688965, 0.24455729126930237, 23.162633895874023 ], [ 0.9166722297668457, 2.949347496032715, 22.86910057067871 ], [ 12.196940422058105, 2.949347496032715, 25.289512634277344 ], [ 7.767012119293213, 0.24455729126930237, 24.99597930908203 ], [ 6.556806564331055, 0, 17.52250099182129 ], [ 0, 8.114370346069336, 17.52250099182129 ], [ 7.2526421546936035, 4.331019401550293, 16.345834732055664 ], [ 7.7334723472595215, 7.0358099937438965, 24.775142669677734 ], [ 11.936946868896484, 1.6262292861938477, 16.826663970947266 ], [ 12.417777061462402, 9.740599632263184, 25.255971908569336 ], [ 12.417777061462402, 3.783351182937622, 18.69916534423828 ], [ 11.936946868896484, 1.0785609483718872, 23.38347053527832 ], [ 7.7334723472595215, 6.4881415367126465, 18.21833610534668 ], [ 7.2526421546936035, 9.19293212890625, 22.90264129638672 ], [ 9.810648918151855, 10.258987426757812, 22.917491912841797 ], [ 7.718621253967285, 7.554197311401367, 20.776342391967773 ], [ 5.394991874694824, 7.554197311401367, 14.268657684326172 ], [ 9.859770774841309, 4.849407196044922, 18.684314727783203 ], [ 9.859770774841309, 8.674544334411621, 25.241121292114258 ], [ 11.951798439025879, 0.5601734519004822, 14.268657684326172 ], [ 1.1618146896362305, 0.5601734519004822, 20.776342391967773 ], [ 9.810648918151855, 3.2649636268615723, 16.360685348510742 ], [ 9.425007820129395, 0.276410311460495, 20.26659393310547 ], [ 10.369519233703613, 8.39078140258789, 20.390701293945312 ], [ 2.744093894958496, 8.39078140258789, 14.654298782348633 ], [ 10.24541187286377, 5.685990810394287, 21.33521270751953 ], [ 10.24541187286377, 7.837960243225098, 14.778406143188477 ], [ 9.30090045928955, 10.542750358581543, 14.654298782348633 ], [ 3.8127126693725586, 10.542750358581543, 20.390701293945312 ], [ 9.425007820129395, 2.428380012512207, 13.709787368774414 ], [ 9.419452667236328, 0.22189028561115265, 17.395706176757812 ], [ 0.12679368257522583, 8.336260795593262, 20.385147094726562 ], [ 12.98681926727295, 8.336260795593262, 14.6598539352417 ], [ 3.694160223007202, 0.22189028561115265, 17.649293899536133 ], [ 10.250967025756836, 7.892480373382568, 17.649293899536133 ], [ 6.4300127029418945, 10.597270965576172, 14.6598539352417 ], [ 6.683599948883057, 10.597270965576172, 20.385147094726562 ], [ 2.8626463413238525, 7.892480373382568, 17.395706176757812 ], [ 7.767012119293213, 2.460232973098755, 18.439172744750977 ], [ 12.196940422058105, 10.574604034423828, 18.73270606994629 ], [ 0.9166722297668457, 10.574604034423828, 16.312294006347656 ], [ 5.3466010093688965, 2.460232973098755, 16.60582733154297 ], [ 11.903407096862793, 5.65413761138916, 16.60582733154297 ], [ 7.4734787940979, 8.358927726745605, 16.312294006347656 ], [ 5.640134334564209, 8.358927726745605, 18.73270606994629 ], [ 1.2102056741714478, 5.65413761138916, 18.439172744750977 ], [ 7.775051116943359, 1.032508134841919, 22.367734909057617 ], [ 1.711571216583252, 3.7372984886169434, 25.29755210876465 ], [ 11.4020414352417, 3.7372984886169434, 22.861061096191406 ], [ 5.33856201171875, 1.032508134841919, 25.790878295898438 ], [ 11.895368576049805, 7.081862449645996, 25.790878295898438 ], [ 4.845235347747803, 4.377072334289551, 22.861061096191406 ], [ 8.268377304077148, 4.377072334289551, 25.29755210876465 ], [ 1.2182446718215942, 7.081862449645996, 22.367734909057617 ], [ 1.2904566526412964, 3.1558868885040283, 20.33951759338379 ], [ 3.739788293838501, 5.860677242279053, 18.812955856323242 ], [ 2.8170182704925537, 0.45109668374061584, 22.788848876953125 ], [ 11.823156356811523, 3.1558868885040283, 14.705482482910156 ], [ 5.266349792480469, 4.958483695983887, 14.705482482910156 ], [ 2.8170182704925537, 2.2536935806274414, 16.232044219970703 ], [ 3.739788293838501, 7.66327428817749, 25.36976432800293 ], [ 7.847263336181641, 4.958483695983887, 20.33951759338379 ], [ 1.2182446718215942, 6.442088603973389, 15.810929298400879 ], [ 8.268377304077148, 9.146879196166992, 18.740745544433594 ], [ 4.845235347747803, 9.146879196166992, 16.304256439208984 ], [ 11.895368576049805, 6.442088603973389, 19.234071731567383 ], [ 5.33856201171875, 1.672282099723816, 19.234071731567383 ], [ 11.4020414352417, 9.786652565002441, 16.304256439208984 ], [ 1.711571216583252, 9.786652565002441, 18.740745544433594 ], [ 7.775051116943359, 1.672282099723816, 15.810929298400879 ], [ 7.847263336181641, 8.565467834472656, 13.78271198272705 ], [ 10.296594619750977, 0.45109668374061584, 25.36976432800293 ], [ 9.373825073242188, 5.860677242279053, 16.232044219970703 ], [ 5.266349792480469, 8.565467834472656, 21.26228904724121 ], [ 11.823156356811523, 10.368063926696777, 21.26228904724121 ], [ 9.373825073242188, 7.66327428817749, 22.788848876953125 ], [ 10.296594619750977, 2.2536935806274414, 18.812955856323242 ], [ 1.2904566526412964, 10.368063926696777, 13.78271198272705 ], [ 7.097734451293945, 0.9016788601875305, 26.810020446777344 ], [ 7.224157810211182, 1.9134999513626099, 27.134265899658203 ], [ 7.2765679359436035, 0.09551534056663513, 27.490474700927734 ] ]
[ true, true, true ]
CH2Al84Pt32
Al84CH2Pt32
A84B32C2D
[ "Al", "C", "H", "Pt" ]
[ 0.7058823529411765, 0.008403361344537815, 0.01680672268907563, 0.2689075630252101 ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 6, 1, 1 ]
119
4
0
[ 0, 0, 0 ]
[ "ocp10k_14423", "ocp10k_39366", "ocp100k_104423", "ocp100k_129366", "ocp_all_489694", "ocp_all_464751" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4970618140084928971218001
4970618140084928971218001743303196684253963537439949925479391401069254797460681848148783168783869631026523688599986377031468119210982234829056407860552867
2025-04-16T21:51:00
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
0.265632
[]
[]
null
null
null
null
null
null
null
null
null
CO_6765018490096454862919017
6765018490096454862919017134421298503650424209459959890328797291027830693116431739131608275591955857160273344975033792251242687899925920204892501810938725
3818191531508355730562674518605939381527105012169059091487784008377699173465168164486721321587197391571443921087208213829390182947619846470547972257358293
[ [ 12.367323875427246, 0, 0 ], [ -6.183661937713623, 11.889911651611328, -1.7455202341079712 ], [ 0, 0, 40.192779541015625 ] ]
[ [ 2.092737171257108e-16, 6.384312152862549, 23.435470581054688 ], [ 4.7725320333047354e-17, 1.628347396850586, 21.454160690307617 ], [ 2.496045159298445e-16, 11.140276908874512, 12.01918888092041 ], [ 6.183661937713623, 8.76229476928711, 17.72732925415039 ], [ 6.183661937713623, 4.006329536437988, 15.74601936340332 ], [ 2.092737171257108e-16, 6.384312152862549, 16.736675262451172 ], [ 4.7725320333047354e-17, 1.628347396850586, 14.755364418029785 ], [ 2.496045159298445e-16, 11.140276908874512, 18.717985153198242 ], [ 6.183661937713623, 8.76229476928711, 24.42612648010254 ], [ 6.183661937713623, 4.006329536437988, 22.44481658935547 ], [ -1.5415388188119467e-16, 4.006329536437988, 19.095417022705078 ], [ 6.183661937713623, 11.140276908874512, 15.368586540222168 ], [ 3.302661400078914e-16, 8.76229476928711, 21.07672882080078 ], [ 6.183661937713623, 6.384312152862549, 13.387276649475098 ], [ 6.183661937713623, 1.628347396850586, 24.803558349609375 ], [ 3.0918309688568115, 5.195321083068848, 16.24134635925293 ], [ 3.0918309688568115, 0.4393562376499176, 14.26003646850586 ], [ 3.0918309688568115, 9.951285362243652, 18.222658157348633 ], [ -3.0918309688568115, 7.57330322265625, 23.93079948425293 ], [ 9.275492668151855, 2.817338466644287, 21.949487686157227 ], [ 3.0918309688568115, 7.57330322265625, 17.23200225830078 ], [ 3.0918309688568115, 2.817338466644287, 15.250692367553711 ], [ 9.275492668151855, 0.4393562376499176, 20.958833694458008 ], [ -3.0918309688568115, 9.951285362243652, 24.92145347595215 ], [ 9.275492668151855, 5.195321083068848, 22.940143585205078 ], [ 2.092737171257108e-16, 6.384312152862549, 20.08607292175293 ], [ 4.7725320333047354e-17, 1.628347396850586, 18.10476303100586 ], [ 2.496045159298445e-16, 11.140276908874512, 22.0673828125 ], [ 6.183661937713623, 8.76229476928711, 14.377931594848633 ], [ 6.183661937713623, 4.006329536437988, 25.794214248657227 ], [ 3.302661400078914e-16, 8.76229476928711, 14.377931594848633 ], [ -1.5415388188119467e-16, 4.006329536437988, 25.794214248657227 ], [ 6.183661937713623, 1.628347396850586, 18.10476303100586 ], [ 6.183661937713623, 11.140276908874512, 22.0673828125 ], [ 6.183661937713623, 6.384312152862549, 20.08607292175293 ], [ -3.0918309688568115, 7.57330322265625, 17.23200225830078 ], [ 9.275492668151855, 2.817338466644287, 15.250692367553711 ], [ 3.0918309688568115, 0.4393562376499176, 20.958833694458008 ], [ 3.0918309688568115, 9.951285362243652, 24.92145347595215 ], [ 3.0918309688568115, 5.195321083068848, 22.940143585205078 ], [ 9.275492668151855, 5.195321083068848, 16.24134635925293 ], [ 9.275492668151855, 0.4393562376499176, 14.26003646850586 ], [ -3.0918309688568115, 9.951285362243652, 18.222658157348633 ], [ 3.0918309688568115, 7.57330322265625, 23.93079948425293 ], [ 3.0918309688568115, 2.817338466644287, 21.949487686157227 ], [ 2.092737171257108e-16, 6.384312152862549, 13.387276649475098 ], [ 4.7725320333047354e-17, 1.628347396850586, 24.803558349609375 ], [ 2.496045159298445e-16, 11.140276908874512, 15.368586540222168 ], [ 6.183661937713623, 8.76229476928711, 21.07672882080078 ], [ 6.183661937713623, 4.006329536437988, 19.095417022705078 ], [ -2.0670313835144043, 5.58941650390625, 18.644752502441406 ], [ 10.30029296875, 0.8334521055221558, 16.663440704345703 ], [ -2.0670313835144043, 10.345381736755371, 20.626062393188477 ], [ 4.116630554199219, 7.9673991203308105, 12.93661117553711 ], [ 4.116630554199219, 3.2114343643188477, 24.352893829345703 ], [ -4.116630554199219, 7.9673991203308105, 19.635406494140625 ], [ 8.250693321228027, 3.2114343643188477, 17.654096603393555 ], [ 2.0670313835144043, 0.8334521055221558, 23.36223793029785 ], [ 2.0670313835144043, 10.345381736755371, 13.927266120910645 ], [ 2.0670313835144043, 5.58941650390625, 25.343547821044922 ], [ -2.0670313835144043, 7.1792073249816895, 21.527393341064453 ], [ 10.30029296875, 2.4232428073883057, 19.546083450317383 ], [ 4.116630554199219, 0.04526049271225929, 25.25422477722168 ], [ 4.116630554199219, 9.55718994140625, 15.819252014160156 ], [ 4.116630554199219, 4.801225185394287, 13.837942123413086 ], [ 2.0670313835144043, 7.1792073249816895, 14.828597068786621 ], [ 2.0670313835144043, 2.4232428073883057, 12.847286224365234 ], [ 8.250693321228027, 0.04526049271225929, 18.55542755126953 ], [ -4.116630554199219, 9.55718994140625, 22.518049240112305 ], [ 8.250693321228027, 4.801225185394287, 20.5367374420166 ], [ 1.4125289916992188, 9.305495262145996, 16.423423767089844 ], [ 1.4125289916992188, 4.549530506134033, 14.442112922668457 ], [ 7.596190929412842, 2.1715481281280518, 20.15025520324707 ], [ -4.771132946014404, 11.683477401733398, 24.11287498474121 ], [ 7.596190929412842, 6.9275126457214355, 22.13156509399414 ], [ -1.4125291109085083, 4.549530506134033, 21.14090919494629 ], [ 4.771132946014404, 11.683477401733398, 17.414077758789062 ], [ -1.4125291109085083, 9.305495262145996, 23.122220993041992 ], [ 4.771132946014404, 6.9275126457214355, 15.432768821716309 ], [ 4.771132946014404, 2.1715481281280518, 13.451457977294922 ], [ 7.596190929412842, 5.841111183166504, 18.04058074951172 ], [ 7.596190929412842, 1.0851467847824097, 16.05927085876465 ], [ -4.771132946014404, 10.597076416015625, 20.02189064025879 ], [ 1.4125291109085083, 8.219093322753906, 12.332439422607422 ], [ 1.4125291109085083, 3.4631290435791016, 23.748722076416016 ], [ -1.4125291109085083, 8.219093322753906, 19.03123664855957 ], [ -1.4125291109085083, 3.4631290435791016, 17.049924850463867 ], [ 4.771132946014404, 1.0851467847824097, 22.758066177368164 ], [ 4.771132946014404, 10.597076416015625, 13.323094367980957 ], [ 4.771132946014404, 5.841111183166504, 24.739377975463867 ], [ 4.116630554199219, 7.9673991203308105, 19.635406494140625 ], [ 4.116630554199219, 3.2114343643188477, 17.654096603393555 ], [ 10.30029296875, 0.8334521055221558, 23.36223793029785 ], [ -2.0670313835144043, 10.345381736755371, 13.927266120910645 ], [ -2.0670313835144043, 5.58941650390625, 25.343547821044922 ], [ 2.0670313835144043, 5.58941650390625, 18.644752502441406 ], [ 2.0670313835144043, 0.8334521055221558, 16.663440704345703 ], [ 2.0670313835144043, 10.345381736755371, 20.626062393188477 ], [ -4.116630554199219, 7.9673991203308105, 12.93661117553711 ], [ 8.250693321228027, 3.2114343643188477, 24.352893829345703 ], [ -2.0670313835144043, 7.1792073249816895, 14.828597068786621 ], [ 10.30029296875, 2.4232428073883057, 12.847286224365234 ], [ 4.116630554199219, 0.04526049271225929, 18.55542755126953 ], [ 4.116630554199219, 9.55718994140625, 22.518049240112305 ], [ 4.116630554199219, 4.801225185394287, 20.5367374420166 ], [ 2.0670313835144043, 7.1792073249816895, 21.527393341064453 ], [ 2.0670313835144043, 2.4232428073883057, 19.546083450317383 ], [ 8.250693321228027, 0.04526049271225929, 25.25422477722168 ], [ -4.116630554199219, 9.55718994140625, 15.819252014160156 ], [ 8.250693321228027, 4.801225185394287, 13.837942123413086 ], [ 1.4125289916992188, 4.549530506134033, 21.14090919494629 ], [ -4.771132946014404, 11.683477401733398, 17.414077758789062 ], [ 1.4125289916992188, 9.305495262145996, 23.122220993041992 ], [ 7.596190929412842, 6.9275126457214355, 15.432768821716309 ], [ 7.596190929412842, 2.1715481281280518, 13.451457977294922 ], [ -1.4125291109085083, 9.305495262145996, 16.423423767089844 ], [ -1.4125291109085083, 4.549530506134033, 14.442112922668457 ], [ 4.771132946014404, 2.1715481281280518, 20.15025520324707 ], [ 4.771132946014404, 11.683477401733398, 24.11287498474121 ], [ 4.771132946014404, 6.9275126457214355, 22.13156509399414 ], [ 1.4125291109085083, 8.219093322753906, 19.03123664855957 ], [ 1.4125291109085083, 3.4631290435791016, 17.049924850463867 ], [ 7.596190929412842, 1.0851467847824097, 22.758066177368164 ], [ -4.771132946014404, 10.597076416015625, 13.323094367980957 ], [ 7.596190929412842, 5.841111183166504, 24.739377975463867 ], [ 4.771132946014404, 5.841111183166504, 18.04058074951172 ], [ 4.771132946014404, 1.0851467847824097, 16.05927085876465 ], [ 4.771132946014404, 10.597076416015625, 20.02189064025879 ], [ -1.4125291109085083, 8.219093322753906, 12.332439422607422 ], [ -1.4125291109085083, 3.4631290435791016, 23.748722076416016 ], [ 2.069643020629883, 5.831112384796143, 27.197860717773438 ], [ 2.071556329727173, 6.008183479309082, 28.556367874145508 ], [ 2.0729808807373047, 6.140017032623291, 29.567811965942383 ] ]
[ true, true, true ]
HAl80Ca10Mn40NO
Al80Ca10HMn40NO
A80B40C10DEF
[ "Al", "Ca", "H", "Mn", "N", "O" ]
[ 0.6015037593984962, 0.07518796992481203, 0.007518796992481203, 0.3007518796992481, 0.007518796992481203, 0.007518796992481203 ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 8, 7, 1 ]
133
6
0
[ 0, 0, 0 ]
[ "ocp10k_14058", "ocp10k_39001", "ocp100k_104058", "ocp100k_129001", "ocp_all_489329", "ocp_all_464386" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4970066822722650534570585
4970066822722650534570585019298402281132149351073303313436975470842991345589065312518860608225966909385774091053205056039926064912565420681889375295732873
2025-04-16T19:49:36
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
1.919409
[]
[]
null
null
null
null
null
null
null
null
null
CO_1981471132539253465956916
1981471132539253465956916928932009941085167675157188911441647187246176151099551096813501601217947877409943665056464150991237891915747089560763835762903939
3221974508626384702259161718739468514453219235154647426386654883596054726936465698543840104252293644662910533834882792527777214827661532362254813720465043
[ [ 8.228753089904785, 0, 0.13091817498207092 ], [ 3.858963966369629, 8.02506160736084, 0.5096426010131836 ], [ 0, 0, 31.2191162109375 ] ]
[ [ 3.0131380558013916, 3.821458101272583, 11.411073684692383 ], [ 1.055276870727539, 0.7006006836891174, 12.940001487731934 ], [ 2.9563796520233154, 5.604804992675781, 14.978571891784668 ], [ 9.227272033691406, 2.48394775390625, 16.638418197631836 ], [ 11.128374099731445, 7.388152122497559, 18.67698860168457 ], [ 9.170513153076172, 4.267294883728027, 20.205915451049805 ], [ 8.87221622467041, 2.9531660079956055, 11.938339233398438 ], [ 10.773319244384766, 7.857370376586914, 13.976909637451172 ], [ 8.815458297729492, 4.736513137817383, 15.505837440490723 ], [ 3.4249515533447266, 1.5688927173614502, 12.543654441833496 ], [ 5.326054573059082, 6.473097324371338, 14.58222484588623 ], [ 5.3828125, 4.6897501945495605, 11.014726638793945 ], [ 9.822768211364746, 5.40526819229126, 12.957624435424805 ], [ 7.8649067878723145, 2.2844107151031494, 14.486552238464355 ], [ 7.921665191650391, 0.5010637044906616, 10.91905403137207 ], [ 4.375503063201904, 4.020995140075684, 13.562939643859863 ], [ 2.4176416397094727, 0.9001375436782837, 15.091867446899414 ], [ 6.333364009857178, 7.141852378845215, 12.034011840820312 ], [ 6.091825485229492, 4.044376373291016, 15.80849552154541 ], [ 6.148583889007568, 2.2610292434692383, 12.240996360778809 ], [ 8.049686431884766, 7.165233612060547, 14.27956771850586 ], [ 6.8575968742370605, 1.6156556606292725, 17.034765243530273 ], [ 8.758699417114258, 6.51986026763916, 19.073335647583008 ], [ 6.800838470458984, 3.39900279045105, 20.602262496948242 ], [ 1.4103319644927979, 0.23138242959976196, 17.64008140563965 ], [ 3.311434745788574, 5.135586738586426, 19.678651809692383 ], [ 3.3681931495666504, 3.3522398471832275, 16.11115264892578 ], [ 7.808148384094238, 4.067758083343506, 18.05405044555664 ], [ 5.850286960601807, 0.946900486946106, 19.582977294921875 ], [ 9.766009330749512, 7.188615322113037, 16.525121688842773 ], [ 2.3608834743499756, 2.6834845542907715, 18.659366607666016 ], [ 4.261986255645752, 7.58768892288208, 20.69793701171875 ], [ 4.318744659423828, 5.804342269897461, 17.13043785095215 ], [ 4.077206134796143, 2.7068660259246826, 20.90492057800293 ], [ 4.133964538574219, 0.9235190749168396, 17.33742332458496 ], [ 6.035067081451416, 5.827723503112793, 19.375993728637695 ], [ 7.099135398864746, 4.713131427764893, 13.260282516479492 ], [ 5.1412739753723145, 1.5922741889953613, 14.789210319519043 ], [ 9.05699634552002, 7.833989143371582, 11.731354713439941 ], [ 5.0845160484313965, 3.3756213188171387, 18.356708526611328 ], [ 3.126654863357544, 0.2547638416290283, 19.885635375976562 ], [ 7.04237699508667, 6.49647855758667, 16.82777976989746 ], [ 10.177605628967285, 4.546038627624512, 21.539243698120117 ], [ 10.127704620361328, 4.4461774826049805, 22.904687881469727 ] ]
[ true, true, true ]
As6NOPt30Zn6
As6NOPt30Zn6
A30B6C6DE
[ "As", "N", "O", "Pt", "Zn" ]
[ 0.13636363636363635, 0.022727272727272728, 0.022727272727272728, 0.6818181818181818, 0.13636363636363635 ]
[ 33, 33, 33, 33, 33, 33, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 30, 30, 30, 30, 30, 30, 7, 8 ]
44
5
0
[ 0, 0, 0 ]
[ "ocp10k_11113", "ocp10k_36056", "ocp100k_126056", "ocp100k_101113", "ocp_all_486384", "ocp_all_461441" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4972117892206770935501417
4972117892206770935501417478675715561056936718224451132887480967948019073554864825638824305467591331398556766157980628212114986131974617309767469700506621
2025-04-16T17:07:20
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-3.823327
[]
[]
null
null
null
null
null
null
null
null
null
CO_2485662065251492108582318
2485662065251492108582318473987939638818256688517383855960633874192916126124461102043162944703763103138255493352530843585271311051370481727720452510330294
4174333941246240937204873118286632677451927149922941791092306384093169748208164596493129981535780079601593898707746551999352123362861838573707268783149735
[ [ 12.950153350830078, 0, 0 ], [ -3.2375383377075195, 12.776008605957031, -1.8533885478973389 ], [ 0, 0, 33.5987434387207 ] ]
[ [ 2.6922554969787598, 2.962092161178589, 17.595382690429688 ], [ -0.545282781124115, 2.962092161178589, 11.995591163635254 ], [ 0.545282781124115, 9.350096702575684, 13.868792533874512 ], [ 3.7828209400177, 9.350096702575684, 19.468584060668945 ], [ 2.683993101119995, 6.366558074951172, 17.57857322692871 ], [ -0.5535450577735901, 6.366558074951172, 11.978782653808594 ], [ -0.5304254293441772, 6.370123386383057, 19.475811004638672 ], [ 2.7071127891540527, 6.370123386383057, 13.876020431518555 ], [ -0.5496135354042053, 6.370093822479248, 15.755838394165039 ], [ 2.68792462348938, 6.370093822479248, 21.355628967285156 ], [ -2.68792462348938, 12.758098602294922, 12.02924919128418 ], [ 0.5496135950088501, 12.758098602294922, 17.629039764404297 ], [ -2.683993339538574, 12.754562377929688, 19.45177459716797 ], [ 0.5535449981689453, 12.754562377929688, 13.851983070373535 ], [ -2.7071127891540527, 12.75812816619873, 15.749221801757812 ], [ 0.5304254293441772, 12.75812816619873, 10.149431228637695 ], [ 9.16733169555664, 2.962092161178589, 17.595382690429688 ], [ 5.929793834686279, 2.962092161178589, 11.995591163635254 ], [ 7.020359039306641, 9.350096702575684, 13.868792533874512 ], [ 10.25789737701416, 9.350096702575684, 19.468584060668945 ], [ 9.159070014953613, 6.366558074951172, 17.57857322692871 ], [ 5.9215312004089355, 6.366558074951172, 11.978782653808594 ], [ 5.944651126861572, 6.370123386383057, 19.475811004638672 ], [ 9.182188987731934, 6.370123386383057, 13.876020431518555 ], [ 5.9254631996154785, 6.370093822479248, 15.755838394165039 ], [ 9.16300106048584, 6.370093822479248, 21.355628967285156 ], [ 3.78715181350708, 12.758098602294922, 12.02924919128418 ], [ 7.0246901512146, 12.758098602294922, 17.629039764404297 ], [ 3.791083335876465, 12.754562377929688, 19.45177459716797 ], [ 7.028621673583984, 12.754562377929688, 13.851983070373535 ], [ 3.7679636478424072, 12.75812816619873, 15.749221801757812 ], [ 7.005501747131348, 12.75812816619873, 10.149431228637695 ], [ -0.5470262765884399, 11.114642143249512, 15.75780200958252 ], [ 2.69051194190979, 11.114642143249512, 10.158011436462402 ], [ -0.533687174320221, 11.079486846923828, 19.485868453979492 ], [ 2.7038509845733643, 11.079486846923828, 13.886076927185059 ], [ -0.5547823309898376, 11.079658508300781, 12.006361961364746 ], [ 2.682755947113037, 11.079658508300781, 17.60615348815918 ], [ 0.5336871147155762, 4.6914825439453125, 17.612667083740234 ], [ 3.7712254524230957, 4.6914825439453125, 12.0128755569458 ], [ 0.5547823309898376, 4.691653728485107, 21.33274269104004 ], [ 3.792320489883423, 4.691653728485107, 15.732952117919922 ], [ 0.5470262169837952, 4.726637840270996, 13.884600639343262 ], [ 3.78456449508667, 4.726637840270996, 19.484392166137695 ], [ 1.5715352296829224, 1.628320336341858, 15.666394233703613 ], [ 4.809073448181152, 1.628320336341858, 21.266185760498047 ], [ 1.577217936515808, 1.6287952661514282, 19.532386779785156 ], [ 4.814756393432617, 1.6287952661514282, 13.932595252990723 ], [ 4.935205459594727, 1.6297231912612915, 17.601518630981445 ], [ 1.6976673603057861, 1.6297231912612915, 12.001727104187012 ], [ 1.6603201627731323, 8.016799926757812, 15.80579662322998 ], [ -1.5772180557250977, 8.016799926757812, 10.206006050109863 ], [ -1.6976674795150757, 8.017727851867676, 13.87492847442627 ], [ 1.5398708581924438, 8.017727851867676, 19.474720001220703 ], [ -1.5715351104736328, 8.016324996948242, 17.539594650268555 ], [ 1.6660031080245972, 8.016324996948242, 11.939805030822754 ], [ 5.9280500411987305, 11.114642143249512, 15.75780200958252 ], [ 9.16558837890625, 11.114642143249512, 10.158011436462402 ], [ 5.941389560699463, 11.079486846923828, 19.485868453979492 ], [ 9.178927421569824, 11.079486846923828, 13.886076927185059 ], [ 5.920294284820557, 11.079658508300781, 12.006361961364746 ], [ 9.157832145690918, 11.079658508300781, 17.60615348815918 ], [ 7.008763790130615, 4.6914825439453125, 17.612667083740234 ], [ 10.246301651000977, 4.6914825439453125, 12.0128755569458 ], [ 7.0298590660095215, 4.691653728485107, 21.33274269104004 ], [ 10.267396926879883, 4.691653728485107, 15.732952117919922 ], [ 7.0221028327941895, 4.726637840270996, 13.884600639343262 ], [ 10.25964069366455, 4.726637840270996, 19.484392166137695 ], [ 8.046611785888672, 1.628320336341858, 15.666394233703613 ], [ 11.284150123596191, 1.628320336341858, 21.266185760498047 ], [ 8.052294731140137, 1.6287952661514282, 19.532386779785156 ], [ 11.289833068847656, 1.6287952661514282, 13.932595252990723 ], [ 11.410282135009766, 1.6297231912612915, 17.601518630981445 ], [ 8.172743797302246, 1.6297231912612915, 12.001727104187012 ], [ 8.135396957397461, 8.016799926757812, 15.80579662322998 ], [ 4.897858619689941, 8.016799926757812, 10.206006050109863 ], [ 4.777409076690674, 8.017727851867676, 13.87492847442627 ], [ 8.014946937561035, 8.017727851867676, 19.474720001220703 ], [ 4.903541564941406, 8.016324996948242, 17.539594650268555 ], [ 8.141079902648926, 8.016324996948242, 11.939805030822754 ], [ 0.3168371915817261, 9.046494483947754, 21.787147521972656 ], [ 0.47244778275489807, 7.66045618057251, 21.182926177978516 ], [ 0.07829542458057404, 8.957765579223633, 22.826438903808594 ], [ -0.4699328541755676, 9.56865406036377, 21.283916473388672 ], [ 1.5321669578552246, 9.766058921813965, 21.640178680419922 ], [ 0.29885706305503845, 6.508430480957031, 21.99477767944336 ] ]
[ true, true, true ]
C2H2Hf32O2Se48
CHHf16OSe24
A24B16CDE
[ "C", "H", "Hf", "O", "Se" ]
[ 0.023255813953488372, 0.023255813953488372, 0.37209302325581395, 0.023255813953488372, 0.5581395348837209 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 6, 6, 1, 1, 8, 8 ]
86
5
0
[ 0, 0, 0 ]
[ "ocp10k_9139", "ocp100k_9139", "ocp_all_9139" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4972909919483813799776520
497290991948381379977652047523828807991784677491632776074502965742025056298236733091981392182247876204126172170872430892454908354316481900250283680256707
2025-04-16T21:04:14
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-1.684173
[]
[]
null
null
null
null
null
null
null
null
null
CO_1096184405596992710181791
10961844055969927101817912356090565681983034510079706076662392690840153201826342273885956085681047404387609215091599330193887805341255269294662681697694620
1044673527385009853607676547380650373703264443481752614608616069712772809600676098636785914865190351655713353642295117376605854647232430837626684228504014
[ [ 12.201028823852539, 0, 0 ], [ -6.1005144119262695, 13.594045639038086, -1.132837176322937 ], [ 0, 0, 32.85227584838867 ] ]
[ [ 3.0502572059631348, 4.248139381408691, 15.387703895568848 ], [ -6.215098125039731e-8, 3.115302085876465, 18.219797134399414 ], [ 5.90259787713876e-8, 5.38097620010376, 12.555611610412598 ], [ 3.050257444381714, 0.2832092344760895, 17.086959838867188 ], [ 3.0502572059631348, 5.947394847869873, 19.35263442993164 ], [ -6.152598075459537e-8, 1.4160465002059937, 14.254866600036621 ], [ -4.062500114088152e-9, 11.045162200927734, 14.82128620147705 ], [ -3.050257444381714, 9.912324905395508, 17.653377532958984 ], [ -3.0502572059631348, 12.177998542785645, 11.989192962646484 ], [ 5.840097827558566e-8, 7.0802321434021, 16.52054214477539 ], [ -4.687500165800884e-9, 12.744417190551758, 18.78621482849121 ], [ -3.050257444381714, 8.213068962097168, 13.688448905944824 ], [ 9.150772094726562, 4.248139381408691, 15.387703895568848 ], [ 6.1005144119262695, 3.115302085876465, 18.219797134399414 ], [ 6.1005144119262695, 5.38097620010376, 12.555611610412598 ], [ 9.150772094726562, 0.2832092344760895, 17.086959838867188 ], [ 9.150772094726562, 5.947394847869873, 19.35263442993164 ], [ 6.1005144119262695, 1.4160465002059937, 14.254866600036621 ], [ 6.1005144119262695, 11.045162200927734, 14.82128620147705 ], [ 3.0502572059631348, 9.912324905395508, 17.653377532958984 ], [ 3.050257444381714, 12.177998542785645, 11.989192962646484 ], [ 6.1005144119262695, 7.0802321434021, 16.52054214477539 ], [ 6.1005144119262695, 12.744417190551758, 18.78621482849121 ], [ 3.0502572059631348, 8.213068962097168, 13.688448905944824 ], [ -1.5625001292818297e-9, 4.248139381408691, 15.387703895568848 ], [ 3.0502572059631348, 3.115302085876465, 18.219797134399414 ], [ 3.050257444381714, 5.38097620010376, 12.555611610412598 ], [ 6.090098025879342e-8, 0.2832092344760895, 17.086959838867188 ], [ -2.1875001809945616e-9, 5.947394847869873, 19.35263442993164 ], [ 3.0502572059631348, 1.4160465002059937, 14.254866600036621 ], [ -3.0502572059631348, 11.045162200927734, 14.82128620147705 ], [ -6.465098323360507e-8, 9.912324905395508, 17.653377532958984 ], [ 5.652598034089351e-8, 12.177998542785645, 11.989192962646484 ], [ -3.0502572059631348, 7.0802321434021, 16.52054214477539 ], [ -3.0502572059631348, 12.744417190551758, 18.78621482849121 ], [ -6.402598273780313e-8, 8.213068962097168, 13.688448905944824 ], [ 6.1005144119262695, 4.248139381408691, 15.387703895568848 ], [ 9.150772094726562, 3.115302085876465, 18.219797134399414 ], [ 9.150772094726562, 5.38097620010376, 12.555611610412598 ], [ 6.1005144119262695, 0.2832092344760895, 17.086959838867188 ], [ 6.1005144119262695, 5.947394847869873, 19.35263442993164 ], [ 9.150772094726562, 1.4160465002059937, 14.254866600036621 ], [ 3.0502572059631348, 11.045162200927734, 14.82128620147705 ], [ 6.1005144119262695, 9.912324905395508, 17.653377532958984 ], [ 6.1005144119262695, 12.177998542785645, 11.989192962646484 ], [ 3.050257444381714, 7.0802321434021, 16.52054214477539 ], [ 3.0502572059631348, 12.744417190551758, 18.78621482849121 ], [ 6.1005144119262695, 8.213068962097168, 13.688448905944824 ], [ -3.308300300375322e-9, 8.994636535644531, 20.987483978271484 ], [ -3.088072686452392e-9, 8.395878791809082, 19.590383529663086 ], [ -6.451918466154893e-8, 9.554001808166504, 22.29267120361328 ] ]
[ true, true, true ]
C2Bi24OSc24
Bi24C2OSc24
A24B24C2D
[ "Bi", "C", "O", "Sc" ]
[ 0.47058823529411764, 0.0392156862745098, 0.0196078431372549, 0.47058823529411764 ]
[ 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 6, 6, 8 ]
51
4
0
[ 0, 0, 0 ]
[ "ocp10k_3948", "ocp100k_3948", "ocp_all_3948" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4972769554277336622472361
4972769554277336622472361910986457048531075204675705611987626757474084419564423229738653053954722565848702813934220528212339290265993944055897705388592154
2025-04-16T21:28:46
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
1.582474
[]
[]
null
null
null
null
null
null
null
null
null
CO_4399317659347764362441676
4399317659347764362441676640171225995558515955794200489486682849937477292126544069836177737331150894529357960077879404782861839869652598093380492527376951
12148985203054809719627389321911653144771314242366096594610739391195047017976911248039238748192125200826946352298955021262337392564498951520300781876627011
[ [ 8.263473510742188, 0, 0 ], [ 0, 8.861751556396484, 0 ], [ 0, 0, 30.698009490966797 ] ]
[ [ 0, 4.430875778198242, 11.938115119934082 ], [ 0, 0, 14.496282577514648 ], [ 0, 4.430875778198242, 17.0544490814209 ], [ 0, 0, 19.61261749267578 ], [ 4.131736755371094, 4.430875778198242, 11.938115119934082 ], [ 4.131736755371094, 0, 14.496282577514648 ], [ 4.131736755371094, 4.430875778198242, 17.0544490814209 ], [ 4.131736755371094, 0, 19.61261749267578 ], [ 0, 2.9539172649383545, 14.496282577514648 ], [ 0, 7.384793281555176, 11.938115119934082 ], [ 0, 5.907834529876709, 14.496282577514648 ], [ 0, 1.4769587516784668, 11.938115119934082 ], [ 2.065868377685547, 6.6463141441345215, 10.65903091430664 ], [ 2.065868377685547, 2.215437889099121, 13.217198371887207 ], [ 2.065868377685547, 4.430875778198242, 14.496282577514648 ], [ 2.065868377685547, 0, 11.938115119934082 ], [ 2.065868377685547, 2.215437889099121, 10.65903091430664 ], [ 2.065868377685547, 6.6463141441345215, 13.217198371887207 ], [ 0, 2.9539172649383545, 19.61261749267578 ], [ 0, 7.384793281555176, 17.0544490814209 ], [ 0, 5.907834529876709, 19.61261749267578 ], [ 0, 1.4769587516784668, 17.0544490814209 ], [ 2.065868377685547, 6.6463141441345215, 15.775365829467773 ], [ 2.065868377685547, 2.215437889099121, 18.333534240722656 ], [ 2.065868377685547, 4.430875778198242, 19.61261749267578 ], [ 2.065868377685547, 0, 17.0544490814209 ], [ 2.065868377685547, 2.215437889099121, 15.775365829467773 ], [ 2.065868377685547, 6.6463141441345215, 18.333534240722656 ], [ 4.131736755371094, 2.9539172649383545, 14.496282577514648 ], [ 4.131736755371094, 7.384793281555176, 11.938115119934082 ], [ 4.131736755371094, 5.907834529876709, 14.496282577514648 ], [ 4.131736755371094, 1.4769587516784668, 11.938115119934082 ], [ 6.197605133056641, 6.6463141441345215, 10.65903091430664 ], [ 6.197605133056641, 2.215437889099121, 13.217198371887207 ], [ 6.197605133056641, 4.430875778198242, 14.496282577514648 ], [ 6.197605133056641, 0, 11.938115119934082 ], [ 6.197605133056641, 2.215437889099121, 10.65903091430664 ], [ 6.197605133056641, 6.6463141441345215, 13.217198371887207 ], [ 4.131736755371094, 2.9539172649383545, 19.61261749267578 ], [ 4.131736755371094, 7.384793281555176, 17.0544490814209 ], [ 4.131736755371094, 5.907834529876709, 19.61261749267578 ], [ 4.131736755371094, 1.4769587516784668, 17.0544490814209 ], [ 6.197605133056641, 6.6463141441345215, 15.775365829467773 ], [ 6.197605133056641, 2.215437889099121, 18.333534240722656 ], [ 6.197605133056641, 4.430875778198242, 19.61261749267578 ], [ 6.197605133056641, 0, 17.0544490814209 ], [ 6.197605133056641, 2.215437889099121, 15.775365829467773 ], [ 6.197605133056641, 6.6463141441345215, 18.333534240722656 ], [ 5.251387596130371, 2.482206106185913, 21.892837524414062 ], [ 6.017903804779053, 4.644136428833008, 22.500465393066406 ], [ 4.131736755371094, 5.560335159301758, 21.780658721923828 ], [ 3.1535966396331787, 3.8661465644836426, 21.780658721923828 ], [ 4.131736755371094, 4.430875778198242, 21.005273818969727 ], [ 5.145575523376465, 3.84553599357605, 21.808958053588867 ] ]
[ true, true, true ]
Cu40N2O4Y8
Cu20NO2Y4
A20B4C2D
[ "Cu", "N", "O", "Y" ]
[ 0.7407407407407407, 0.037037037037037035, 0.07407407407407407, 0.14814814814814814 ]
[ 39, 39, 39, 39, 39, 39, 39, 39, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 8, 8, 8, 8, 7, 7 ]
54
4
0
[ 0, 0, 0 ]
[ "ocp10k_28611", "ocp10k_53554", "ocp100k_143554", "ocp100k_118611", "ocp_all_478939", "ocp_all_503882" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4972279787492504913588345
4972279787492504913588345517313808338848700407913013903692272574685063468024753944563384814721207776755604087528202481475577543683252750823683686497343453
2025-04-16T21:43:25
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.129314
[]
[]
null
null
null
null
null
null
null
null
null
CO_2559241040095919528557446
2559241040095919528557446174076355238772325645027531088118984283604389988375114006563912275471049995912231985279705087195308551651503465596742026815534730
11104798894010420782741449754311485184033081447420257880386691673856214864622280764114155260150387235258207197286549562481011703498572623676407955839853492
[ [ 8.95341968536377, 0, 0 ], [ -3.684272050857544, 6.648153781890869, -3.307492256164551 ], [ 0, 0, 33.07492446899414 ] ]
[ [ 0.09579361975193024, 5.314332485198975, 9.371228218078613 ], [ 5.173354148864746, 1.3338215351104736, 12.678720474243164 ], [ 4.572503566741943, 5.314332485198975, 11.024974822998047 ], [ 0.6966442465782166, 1.3338215351104736, 11.024974822998047 ], [ 0.09579361975193024, 5.314332485198975, 12.678720474243164 ], [ 5.173354148864746, 1.3338215351104736, 15.986212730407715 ], [ 4.572503566741943, 5.314332485198975, 14.332467079162598 ], [ 0.6966442465782166, 1.3338215351104736, 14.332467079162598 ], [ 0.09579361975193024, 5.314332485198975, 15.986212730407715 ], [ 5.173354148864746, 1.3338215351104736, 19.293704986572266 ], [ 4.572503566741943, 5.314332485198975, 17.63995933532715 ], [ 0.6966442465782166, 1.3338215351104736, 17.63995933532715 ], [ -2.453831911087036, 5.971977233886719, 9.371228218078613 ], [ 7.72298002243042, 0.6761766076087952, 12.678720474243164 ], [ -0.7436976432800293, 3.4974653720855713, 11.02497386932373 ], [ 6.012845516204834, 3.150688409805298, 11.02497386932373 ], [ 2.0228781700134277, 5.971977233886719, 11.024974822998047 ], [ 3.246269702911377, 0.6761766076087952, 14.332467079162598 ], [ 3.7330124378204346, 3.4974653720855713, 12.678720474243164 ], [ 1.5361355543136597, 3.150688409805298, 12.678720474243164 ], [ -2.453831911087036, 5.971977233886719, 12.678720474243164 ], [ 7.72298002243042, 0.6761766076087952, 15.986212730407715 ], [ -0.7436976432800293, 3.4974653720855713, 14.332467079162598 ], [ 6.012845516204834, 3.150688409805298, 14.332467079162598 ], [ 2.0228781700134277, 5.971977233886719, 14.332467079162598 ], [ 3.246269702911377, 0.6761766076087952, 17.63995933532715 ], [ 3.7330124378204346, 3.4974653720855713, 15.986212730407715 ], [ 1.5361355543136597, 3.150688409805298, 15.986212730407715 ], [ -2.453831911087036, 5.971977233886719, 15.986212730407715 ], [ 7.72298002243042, 0.6761766076087952, 19.293704986572266 ], [ -0.7436976432800293, 3.4974653720855713, 17.63995933532715 ], [ 6.012845516204834, 3.150688409805298, 17.63995933532715 ], [ 2.0228781700134277, 5.971977233886719, 17.63995933532715 ], [ 3.246269702911377, 0.6761766076087952, 20.947450637817383 ], [ 3.7330124378204346, 3.4974653720855713, 19.293704986572266 ], [ 1.5361355543136597, 3.150688409805298, 19.293704986572266 ], [ 4.390316963195801, 5.923744201660156, 20.75042152404785 ], [ 4.27266788482666, 4.408724308013916, 20.78611183166504 ], [ 4.70585298538208, 6.456556797027588, 21.623031616210938 ], [ 4.157598972320557, 6.457425594329834, 19.85268783569336 ], [ 4.581508159637451, 3.7004737854003906, 21.977497100830078 ] ]
[ true, true, true ]
C2H2Nb12OP24
C2H2Nb12OP24
A24B12C2D2E
[ "C", "H", "Nb", "O", "P" ]
[ 0.04878048780487805, 0.04878048780487805, 0.2926829268292683, 0.024390243902439025, 0.5853658536585366 ]
[ 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 6, 6, 1, 1, 8 ]
41
5
0
[ 0, 0, 0 ]
[ "ocp10k_30438", "ocp10k_55381", "ocp100k_145381", "ocp100k_120438", "ocp_all_480766", "ocp_all_505709" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4972991428116094273025234
4972991428116094273025234181410722461670939018275646541742831016850197599949884681060227880397829254136618954741792562070801758407314438947963130419879197
2025-04-16T15:44:22
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-3.090284
[]
[]
null
null
null
null
null
null
null
null
null
CO_1234889195307113622818087
12348891953071136228180870702627723452647158056255032695661349206637314981647572054992514963581426301664723027875041106215735418460605325303494108218378932
9261819745374129060648530582993847379350176194006951557501016305535054810167023900667405378511510879591756604854671758086374674790943583919365851341078074
[ [ 10.490721702575684, 0, 2.707756280899048 ], [ 7.931192874908447, 13.617303848266602, -0.057848069816827774 ], [ 0, 0, 41.684181213378906 ] ]
[ [ 3.6186842918395996, 4.561077117919922, 18.059864044189453 ], [ 6.561305999755859, 2.858914375305176, 20.81934356689453 ], [ 5.921423435211182, 6.263240337371826, 16.654260635375977 ], [ 4.258566379547119, 1.1567513942718506, 15.277583122253418 ], [ 4.952391147613525, 5.651900291442871, 20.78418731689453 ], [ 2.6496517658233643, 3.949737548828125, 15.242426872253418 ], [ 3.289534091949463, 0.5454115271568298, 19.40751075744629 ], [ 5.592273235321045, 2.2475745677948, 18.001907348632812 ], [ 3.6186842918395996, 4.561077117919922, 25.007226943969727 ], [ 6.561305999755859, 2.858914375305176, 27.766706466674805 ], [ 5.921423435211182, 6.263240337371826, 23.60162353515625 ], [ 4.258566379547119, 1.1567513942718506, 22.224946975708008 ], [ 4.952391147613525, 5.651900291442871, 27.731552124023438 ], [ 2.6496517658233643, 3.949737548828125, 22.189790725708008 ], [ 3.289534091949463, 0.5454115271568298, 26.354873657226562 ], [ 5.592273235321045, 2.2475745677948, 24.949270248413086 ], [ 7.584280490875244, 11.369729042053223, 18.03093910217285 ], [ 10.526902198791504, 9.667566299438477, 20.790420532226562 ], [ 9.887020111083984, 13.071891784667969, 16.625337600708008 ], [ 8.224163055419922, 7.965403079986572, 15.248659133911133 ], [ 8.917987823486328, 12.460552215576172, 20.755264282226562 ], [ 6.615248203277588, 10.758389472961426, 15.213502883911133 ], [ 7.255130290985107, 7.354063510894775, 19.378585815429688 ], [ 9.557869911193848, 9.05622673034668, 17.972984313964844 ], [ 7.584280490875244, 11.369729042053223, 24.978302001953125 ], [ 10.526902198791504, 9.667566299438477, 27.737783432006836 ], [ 9.887020111083984, 13.071891784667969, 23.57270050048828 ], [ 8.224163055419922, 7.965403079986572, 22.196022033691406 ], [ 8.917987823486328, 12.460552215576172, 27.702627182006836 ], [ 6.615248203277588, 10.758389472961426, 22.160865783691406 ], [ 7.255130290985107, 7.354063510894775, 26.32594871520996 ], [ 9.557869911193848, 9.05622673034668, 24.920347213745117 ], [ 8.864045143127441, 4.561077117919922, 19.413742065429688 ], [ 11.80666732788086, 2.858914375305176, 22.173221588134766 ], [ 11.166784286499023, 6.263240337371826, 18.00813865661621 ], [ 9.503927230834961, 1.1567513942718506, 16.631460189819336 ], [ 10.197751998901367, 5.651900291442871, 22.138065338134766 ], [ 7.895012855529785, 3.949737548828125, 16.59630584716797 ], [ 8.534894943237305, 0.5454115271568298, 20.761388778686523 ], [ 10.837634086608887, 2.2475745677948, 19.355785369873047 ], [ 8.864045143127441, 4.561077117919922, 26.36110496520996 ], [ 11.80666732788086, 2.858914375305176, 29.120586395263672 ], [ 11.166784286499023, 6.263240337371826, 24.955501556396484 ], [ 9.503927230834961, 1.1567513942718506, 23.578824996948242 ], [ 10.197751998901367, 5.651900291442871, 29.085430145263672 ], [ 7.895012855529785, 3.949737548828125, 23.543668746948242 ], [ 8.534894943237305, 0.5454115271568298, 27.708751678466797 ], [ 10.837634086608887, 2.2475745677948, 26.30314826965332 ], [ 12.829641342163086, 11.369729042053223, 19.384817123413086 ], [ 15.772263526916504, 9.667566299438477, 22.144298553466797 ], [ 15.132381439208984, 13.071891784667969, 17.979215621948242 ], [ 13.469524383544922, 7.965403079986572, 16.602537155151367 ], [ 14.163348197937012, 12.460552215576172, 22.109142303466797 ], [ 11.86060905456543, 10.758389472961426, 16.567380905151367 ], [ 12.50049114227295, 7.354063510894775, 20.732463836669922 ], [ 14.803231239318848, 9.05622673034668, 19.326862335205078 ], [ 12.829641342163086, 11.369729042053223, 26.33218002319336 ], [ 15.772263526916504, 9.667566299438477, 29.09166145324707 ], [ 15.132381439208984, 13.071891784667969, 24.926578521728516 ], [ 13.469524383544922, 7.965403079986572, 23.54990005493164 ], [ 14.163348197937012, 12.460552215576172, 29.05650520324707 ], [ 11.86060905456543, 10.758389472961426, 23.51474380493164 ], [ 12.50049114227295, 7.354063510894775, 27.679826736450195 ], [ 14.803231239318848, 9.05622673034668, 26.27422523498535 ], [ 12.799036026000977, 9.417533874511719, 29.778356552124023 ], [ 12.706281661987305, 7.918295860290527, 30.010910034179688 ], [ 11.853757858276367, 9.870857238769531, 29.99247932434082 ], [ 13.54732608795166, 9.832520484924316, 30.420812606811523 ], [ 12.925052642822266, 7.401834964752197, 29.099699020385742 ], [ 13.411035537719727, 7.629697322845459, 30.762531280517578 ], [ 11.717467308044434, 7.668033599853516, 30.334197998046875 ], [ 13.14713191986084, 9.665817260742188, 28.424259185791016 ] ]
[ true, true, true ]
C2H5OSb64
C2H5OSb64
A64B5C2D
[ "C", "H", "O", "Sb" ]
[ 0.027777777777777776, 0.06944444444444445, 0.013888888888888888, 0.8888888888888888 ]
[ 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 6, 6, 1, 1, 1, 1, 1, 8 ]
72
4
0
[ 0, 0, 0 ]
[ "ocp10k_20435", "ocp10k_45378", "ocp100k_135378", "ocp100k_110435", "ocp_all_495706", "ocp_all_470763" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4975537563219568479471279
4975537563219568479471279638361582607995966881518149769975152525750848549181643207332703202918946116810179895691228960881920571738895066307562796736090603
2025-04-16T20:40:51
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-1.325942
[]
[]
null
null
null
null
null
null
null
null
null
CO_1104104802716361308299336
11041048027163613082993369373780757888728946775950621143338354252610896437265956406971826848128203232266301463640562514302263859970320607946188421726489491
8491620431475292158129450149465483330242305011876441007040772710596084352298762868325637721726218063016699100463672945738863745683563714629530523751856500
[ [ 9.935343742370605, 0, 0 ], [ 0, 8.080670356750488, -0.7142370939254761 ], [ 0, 0, 30.712196350097656 ] ]
[ [ 0, 4.924158573150635, 11.561713218688965 ], [ 3.311781167984009, 5.429200649261475, 17.275609970092773 ], [ 3.311781167984009, 7.954410076141357, 15.132899284362793 ], [ 0, 2.398949146270752, 13.704424858093262 ], [ 1.655890703201294, 2.6514699459075928, 16.561372756958008 ], [ 1.655890703201294, 5.176679611206055, 14.418662071228027 ], [ 1.655890703201294, 7.7018890380859375, 12.27595043182373 ], [ 1.655890703201294, 0.12626047432422638, 18.704084396362305 ], [ 3.311781167984009, 4.924158573150635, 11.561713218688965 ], [ 6.623562812805176, 5.429200649261475, 17.275609970092773 ], [ 6.623562812805176, 7.954410076141357, 15.132899284362793 ], [ 3.311781167984009, 2.398949146270752, 13.704424858093262 ], [ 4.967671871185303, 2.6514699459075928, 16.561372756958008 ], [ 4.967671871185303, 5.176679611206055, 14.418662071228027 ], [ 4.967671871185303, 7.7018890380859375, 12.27595043182373 ], [ 4.967671871185303, 0.12626047432422638, 18.704084396362305 ], [ 6.623562812805176, 4.924158573150635, 11.561713218688965 ], [ 0, 5.429200649261475, 17.275609970092773 ], [ 0, 7.954410076141357, 15.132899284362793 ], [ 6.623562812805176, 2.398949146270752, 13.704424858093262 ], [ 8.27945327758789, 2.6514699459075928, 16.561372756958008 ], [ 8.27945327758789, 5.176679611206055, 14.418662071228027 ], [ 8.27945327758789, 7.7018890380859375, 12.27595043182373 ], [ 8.27945327758789, 0.12626047432422638, 18.704084396362305 ], [ 3.311781167984009, 4.816588878631592, 19.658109664916992 ], [ 3.311781167984009, 4.450516223907471, 21.08180046081543 ] ]
[ true, true, true ]
CNSc24
CNSc24
A24BC
[ "C", "N", "Sc" ]
[ 0.038461538461538464, 0.038461538461538464, 0.9230769230769231 ]
[ 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 6, 7 ]
26
3
0
[ 0, 0, 0 ]
[ "ocp10k_26492", "ocp10k_51435", "ocp100k_141435", "ocp100k_116492", "ocp_all_501763", "ocp_all_476820" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4971672623784614128184906
4971672623784614128184906636267153387972260240365300296375000093570940602643767422239717749030732664852492973585529638615112245372492412220936953156902815
2025-04-16T20:20:36
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
0.69428
[]
[]
null
null
null
null
null
null
null
null
null
CO_1256508913195514669696873
12565089131955146696968739123189587307730717929549356526231547248791780335917783483903578317607072449501581923195164847225916039036712581798067791435281042
164432019610880457438510208224876874482932364715454525552390901700211568611526879931869163387158964741121599044538128470166797990591373638433349660871162
[ [ 11.940169334411621, 0, -6.893660068511963 ], [ 0, 10.632956504821777, 0 ], [ 0, 0, 41.361961364746094 ] ]
[ [ 3.9800565242767334, 3.987358570098877, 12.063904762268066 ], [ 1.9900282621383667, 1.3291195631027222, 15.510735511779785 ], [ 3.9800565242767334, 3.987358570098877, 18.957565307617188 ], [ 1.9900282621383667, 1.3291195631027222, 22.404394149780273 ], [ 3.9800565242767334, 9.303836822509766, 12.063904762268066 ], [ 1.9900282621383667, 6.6455979347229, 15.510735511779785 ], [ 3.9800565242767334, 9.303836822509766, 18.957565307617188 ], [ 1.9900282621383667, 6.6455979347229, 22.404394149780273 ], [ 9.950140953063965, 3.987358570098877, 8.617074966430664 ], [ 7.960113048553467, 1.3291195631027222, 12.063904762268066 ], [ 9.950140953063965, 3.987358570098877, 15.510735511779785 ], [ 7.960113048553467, 1.3291195631027222, 18.957565307617188 ], [ 9.950140953063965, 9.303836822509766, 8.617074966430664 ], [ 7.960113048553467, 6.6455979347229, 12.063904762268066 ], [ 9.950140953063965, 9.303836822509766, 15.510735511779785 ], [ 7.960113048553467, 6.6455979347229, 18.957565307617188 ], [ 1.951554298400879, 1.3291195631027222, 18.957565307617188 ], [ 4.994307518005371, 1.3291195631027222, 13.820639610290527 ], [ 4.994307518005371, 1.3291195631027222, 17.200830459594727 ], [ 4.018530368804932, 3.987358570098877, 15.510734558105469 ], [ 0.9757771492004395, 3.987358570098877, 13.754000663757324 ], [ 0.9757771492004395, 3.987358570098877, 17.26746940612793 ], [ 1.951554298400879, 1.3291195631027222, 25.851224899291992 ], [ 4.994307518005371, 1.3291195631027222, 20.71430015563965 ], [ 4.994307518005371, 1.3291195631027222, 24.09449005126953 ], [ 4.018530368804932, 3.987358570098877, 22.404396057128906 ], [ 0.9757771492004395, 3.987358570098877, 20.647661209106445 ], [ 0.9757771492004395, 3.987358570098877, 24.161128997802734 ], [ 1.951554298400879, 6.6455979347229, 18.957565307617188 ], [ 4.994307518005371, 6.6455979347229, 13.820639610290527 ], [ 4.994307518005371, 6.6455979347229, 17.200830459594727 ], [ 4.018530368804932, 9.303836822509766, 15.510734558105469 ], [ 0.9757771492004395, 9.303836822509766, 13.754000663757324 ], [ 0.9757771492004395, 9.303836822509766, 17.26746940612793 ], [ 1.951554298400879, 6.6455979347229, 25.851224899291992 ], [ 4.994307518005371, 6.6455979347229, 20.71430015563965 ], [ 4.994307518005371, 6.6455979347229, 24.09449005126953 ], [ 4.018530368804932, 9.303836822509766, 22.404396057128906 ], [ 0.9757771492004395, 9.303836822509766, 20.647661209106445 ], [ 0.9757771492004395, 9.303836822509766, 24.161128997802734 ], [ 7.9216389656066895, 1.3291195631027222, 15.510734558105469 ], [ 10.96439266204834, 1.3291195631027222, 10.373808860778809 ], [ 10.96439266204834, 1.3291195631027222, 13.754000663757324 ], [ 9.988615036010742, 3.987358570098877, 12.063904762268066 ], [ 6.94586181640625, 3.987358570098877, 10.307170867919922 ], [ 6.94586181640625, 3.987358570098877, 13.820639610290527 ], [ 7.9216389656066895, 1.3291195631027222, 22.404396057128906 ], [ 10.96439266204834, 1.3291195631027222, 17.26746940612793 ], [ 10.96439266204834, 1.3291195631027222, 20.647661209106445 ], [ 9.988615036010742, 3.987358570098877, 18.957565307617188 ], [ 6.94586181640625, 3.987358570098877, 17.200830459594727 ], [ 6.94586181640625, 3.987358570098877, 20.71430015563965 ], [ 7.9216389656066895, 6.6455979347229, 15.510734558105469 ], [ 10.96439266204834, 6.6455979347229, 10.373808860778809 ], [ 10.96439266204834, 6.6455979347229, 13.754000663757324 ], [ 9.988615036010742, 9.303836822509766, 12.063904762268066 ], [ 6.94586181640625, 9.303836822509766, 10.307170867919922 ], [ 6.94586181640625, 9.303836822509766, 13.820639610290527 ], [ 7.9216389656066895, 6.6455979347229, 22.404396057128906 ], [ 10.96439266204834, 6.6455979347229, 17.26746940612793 ], [ 10.96439266204834, 6.6455979347229, 20.647661209106445 ], [ 9.988615036010742, 9.303836822509766, 18.957565307617188 ], [ 6.94586181640625, 9.303836822509766, 17.200830459594727 ], [ 6.94586181640625, 9.303836822509766, 20.71430015563965 ], [ 5.839931964874268, 9.303836822509766, 22.526819229125977 ] ]
[ true, true, true ]
Ca16Hg48O
Ca16Hg48O
A48B16C
[ "Ca", "Hg", "O" ]
[ 0.24615384615384617, 0.7384615384615385, 0.015384615384615385 ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 8 ]
65
3
0
[ 0, 0, 0 ]
[ "ocp10k_31176", "ocp10k_56119", "ocp100k_146119", "ocp100k_121176", "ocp_all_481504", "ocp_all_506447" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4971916680324146686900265
4971916680324146686900265035591747550275245873380475703439715687302600958991031913352251586862372139386526913839638985730268410938861101221172893140230633
2025-04-16T16:55:51
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-1.358286
[]
[]
null
null
null
null
null
null
null
null
null
CO_6978083260472304306244119
6978083260472304306244119516637451750516659586716460710790345957332525080055434367559836515186283843933276083419910630186440894822958198066940807875993841
3514950191002155820734285191374937432376319145604493754817889389887246069021554041781005385712078372167764163798496102261245209950239238449358148067346933
[ [ 15.531991958618164, 0, -1.926506519317627 ], [ -3.8232595920562744, 8.735711097717285, 0.9632532596588135 ], [ 0, 0, 31.787357330322266 ] ]
[ [ -0.4131907522678375, 3.3560791015625, 13.897736549377441 ], [ -3.4001123905181885, 8.20925235748291, 21.603761672973633 ], [ 3.8879761695861816, 1.4148099422454834, 16.78749656677246 ], [ 0.4828856289386749, 8.20925235748291, 21.122135162353516 ], [ 0.004978223238140345, 1.4148099422454834, 17.269123077392578 ], [ 3.4698071479797363, 3.3560791015625, 13.416110038757324 ], [ 3.708760976791382, 6.753300189971924, 15.342616081237793 ], [ -0.592406153678894, 8.69456958770752, 12.452856063842773 ], [ 0.24393191933631897, 4.812030792236328, 19.195629119873047 ], [ 3.2905917167663574, 8.69456958770752, 11.971229553222656 ], [ 4.126929759979248, 4.812030792236328, 18.71400260925293 ], [ -0.17423704266548157, 6.753300189971924, 15.82424259185791 ], [ 7.352805137634277, 3.3560791015625, 12.934483528137207 ], [ 4.365883827209473, 8.20925235748291, 20.6405086517334 ], [ 11.653972625732422, 1.4148099422454834, 15.82424259185791 ], [ 8.248881340026855, 8.20925235748291, 20.15888214111328 ], [ 7.770974159240723, 1.4148099422454834, 16.305870056152344 ], [ 11.235803604125977, 3.3560791015625, 12.452856063842773 ], [ 11.474757194519043, 6.753300189971924, 14.379363059997559 ], [ 7.173589706420898, 8.69456958770752, 11.489603042602539 ], [ 8.009927749633789, 4.812030792236328, 18.232376098632812 ], [ 11.056588172912598, 8.69456958770752, 11.007976531982422 ], [ 11.892926216125488, 4.812030792236328, 17.750749588012695 ], [ 7.591758728027344, 6.753300189971924, 14.860989570617676 ], [ 1.8568695783615112, 4.084054946899414, 16.305870056152344 ], [ -2.4442975521087646, 6.02532434463501, 13.416110038757324 ], [ 6.158036231994629, 2.1427857875823975, 19.195629119873047 ], [ -1.7871747016906738, 7.481276035308838, 18.71400260925293 ], [ 5.500913619995117, 0.6868338584899902, 13.897736549377441 ], [ 2.5139923095703125, 5.5400071144104, 21.603761672973633 ], [ 9.622865676879883, 4.084054946899414, 15.342616081237793 ], [ 5.3216986656188965, 6.02532434463501, 12.452856063842773 ], [ 13.924032211303711, 2.1427857875823975, 18.232376098632812 ], [ 5.978821277618408, 7.481276035308838, 17.750749588012695 ], [ 13.2669095993042, 0.6868338584899902, 12.93448257446289 ], [ 10.279988288879395, 5.5400071144104, 20.6405086517334 ], [ 2.095823287963867, 7.481276035308838, 18.232376098632812 ], [ 1.6179158687591553, 0.6868338584899902, 14.379363059997559 ], [ -1.3690056800842285, 5.5400071144104, 22.08538818359375 ], [ 5.739867687225342, 4.084054946899414, 15.82424259185791 ], [ 1.438700556755066, 6.02532434463501, 12.93448257446289 ], [ 2.275038480758667, 2.1427857875823975, 19.677255630493164 ], [ 9.86181926727295, 7.481276035308838, 17.269123077392578 ], [ 9.383912086486816, 0.6868338584899902, 13.416109085083008 ], [ 6.3969902992248535, 5.5400071144104, 21.122135162353516 ], [ 13.505863189697266, 4.084054946899414, 14.860989570617676 ], [ 9.204696655273438, 6.02532434463501, 11.971229553222656 ], [ 10.041034698486328, 2.1427857875823975, 18.71400260925293 ], [ 0.6632379293441772, 7.972236156463623, 23.401885986328125 ], [ 1.479646921157837, 6.899325847625732, 22.88470458984375 ], [ 0.6523205041885376, 8.177831649780273, 24.45189094543457 ], [ 2.073686122894287, 6.309896945953369, 23.551481246948242 ] ]
[ true, true, true ]
C2H2Ca24Hg12Tl12
CCa12HHg6Tl6
A12B6C6DE
[ "C", "Ca", "H", "Hg", "Tl" ]
[ 0.038461538461538464, 0.46153846153846156, 0.038461538461538464, 0.23076923076923078, 0.23076923076923078 ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 6, 6, 1, 1 ]
52
5
0
[ 0, 0, 0 ]
[ "ocp10k_19010", "ocp10k_43953", "ocp100k_133953", "ocp100k_109010", "ocp_all_494281", "ocp_all_469338" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4978266119498286250192617
4978266119498286250192617643359293280907072978293383388705598072690669757921896516659639347681540454508856051000290277934827560251400755081171843149945279
2025-04-16T18:32:22
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-1.902758
[]
[]
null
null
null
null
null
null
null
null
null
CO_1318781794840531241010728
13187817948405312410107280620115436956848994805455052546550392478869599564837817928110220774932777932613774874982893818003902485426362141814342758352556896
9417989588141379774356675223141675810637145116931149798380367781209618454512640482937334060241451057567291608886513284108680499099267270788145131881360893
[ [ 10.83531665802002, 0, 2.0852577686309814 ], [ 3.611772298812866, 10.453974723815918, -2.0852577686309814 ], [ 0, 0, 33.3641242980957 ] ]
[ [ 10.83531665802002, 5.226987361907959, 14.365108489990234 ], [ 3.611772298812866, 5.226987361907959, 14.365108489990234 ], [ 7.223544597625732, 5.226987361907959, 16.450366973876953 ], [ 0, 0, 16.450366973876953 ], [ 3.611772298812866, 0, 14.365108489990234 ], [ 7.223544597625732, 0, 16.450366973876953 ], [ 10.83531665802002, 5.226987361907959, 18.53562355041504 ], [ 3.611772298812866, 5.226987361907959, 18.53562355041504 ], [ 7.223544597625732, 5.226987361907959, 20.620882034301758 ], [ 0, 0, 20.620882034301758 ], [ 3.611772298812866, 0, 18.53562355041504 ], [ 7.223544597625732, 0, 20.620882034301758 ], [ 12.039240837097168, 7.840481281280518, 16.45036506652832 ], [ 4.8156962394714355, 7.840481281280518, 12.279850959777832 ], [ 8.427468299865723, 7.840481281280518, 14.365108489990234 ], [ 9.631392478942871, 2.6134936809539795, 16.45036506652832 ], [ 2.4078481197357178, 2.6134936809539795, 12.279850959777832 ], [ 6.019620418548584, 2.6134936809539795, 14.365108489990234 ], [ 12.039240837097168, 7.840481281280518, 20.620882034301758 ], [ 4.8156962394714355, 7.840481281280518, 16.450366973876953 ], [ 8.427468299865723, 7.840481281280518, 18.53562355041504 ], [ 9.631392478942871, 2.6134936809539795, 20.620882034301758 ], [ 2.4078481197357178, 2.6134936809539795, 16.450366973876953 ], [ 6.019620418548584, 2.6134936809539795, 18.53562355041504 ], [ 9.631392478942871, 7.840481281280518, 12.279850959777832 ], [ 13.243165016174316, 7.840481281280518, 14.365108489990234 ], [ 6.019620418548584, 7.840481281280518, 14.365108489990234 ], [ 1.2039240598678589, 2.6134936809539795, 14.365108489990234 ], [ 4.8156962394714355, 2.6134936809539795, 16.45036506652832 ], [ 8.427468299865723, 2.6134936809539795, 14.365108489990234 ], [ 9.631392478942871, 7.840481281280518, 16.450366973876953 ], [ 13.243165016174316, 7.840481281280518, 18.53562355041504 ], [ 6.019620418548584, 7.840481281280518, 18.53562355041504 ], [ 1.2039240598678589, 2.6134936809539795, 18.53562355041504 ], [ 4.8156962394714355, 2.6134936809539795, 20.620882034301758 ], [ 8.427468299865723, 2.6134936809539795, 18.53562355041504 ], [ 2.501819372177124, 3.558201789855957, 20.766395568847656 ], [ 2.9869580268859863, 2.6888082027435303, 19.617834091186523 ], [ 2.0158982276916504, 3.110515832901001, 21.608036041259766 ], [ 2.8425490856170654, 1.629115104675293, 19.65094566345215 ], [ 2.693464756011963, 4.964523792266846, 20.72245216369629 ] ]
[ true, true, true ]
C2H2K12OP12Zn12
C2H2K12OP12Zn12
A12B12C12D2E2F
[ "C", "H", "K", "O", "P", "Zn" ]
[ 0.04878048780487805, 0.04878048780487805, 0.2926829268292683, 0.024390243902439025, 0.2926829268292683, 0.2926829268292683 ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 6, 6, 1, 1, 8 ]
41
6
0
[ 0, 0, 0 ]
[ "ocp10k_5453", "ocp100k_5453", "ocp_all_5453" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4980223237347037396811210
4980223237347037396811210172258077986761268703345746373642351983955619822145307964934247602572525696286576400971643027824166917605251407620665655111142128
2025-04-16T16:26:20
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-3.051347
[]
[]
null
null
null
null
null
null
null
null
null
CO_1319225429233634689762156
13192254292336346897621561175870198221362456508892693798019877253992691525913922046217532972426785066708123299363115486376512679628098041907883966365114530
12137409326945255805272943872877081630224517157546967493573299751433570772632456177288881821599592669531017136294124742419668706406407867456554628817742117
[ [ 9.693257331848145, 0, -0.09438308328390121 ], [ -4.846628665924072, 13.328268051147461, -4.799666881561279 ], [ 0, 0, 38.77486801147461 ] ]
[ [ 1.4793680906295776, 1.1485487222671509, 20.10569953918457 ], [ 6.325996398925781, 1.1485487222671509, 15.211648941040039 ], [ -1.668695330619812, 5.515585422515869, 18.437705993652344 ], [ 3.1779332160949707, 5.515585422515869, 13.543655395507812 ], [ 1.6686952114105225, 12.179719924926758, 15.446332931518555 ], [ -3.1779332160949707, 12.179719924926758, 10.646666526794434 ], [ -1.4793680906295776, 7.81268310546875, 13.778340339660645 ], [ 3.367260456085205, 7.81268310546875, 18.578006744384766 ], [ 1.4793680906295776, 5.515585422515869, 20.10569953918457 ], [ 6.325996398925781, 5.515585422515869, 15.211648941040039 ], [ 8.024561882019043, 1.1485487222671509, 18.34332275390625 ], [ 3.1779332160949707, 1.1485487222671509, 23.23737335205078 ], [ 1.668695330619812, 7.81268310546875, 15.446332931518555 ], [ 6.515323638916016, 7.81268310546875, 20.246000289916992 ], [ -1.4793680906295776, 12.179719924926758, 13.778340339660645 ], [ 3.367260456085205, 12.179719924926758, 18.578006744384766 ], [ -0.05146964639425278, 1.6590098142623901, 23.32986068725586 ], [ 4.795158863067627, 1.6590098142623901, 18.435810089111328 ], [ 1.5404077768325806, 5.005124568939209, 16.87554931640625 ], [ 6.387036323547363, 5.005124568939209, 21.675214767456055 ], [ -1.5404078960418701, 11.669258117675781, 17.00848960876465 ], [ 3.306220531463623, 11.669258117675781, 12.11444091796875 ], [ 0.05146954581141472, 8.32314395904541, 20.247896194458008 ], [ 4.898097991943359, 8.32314395904541, 15.353845596313477 ], [ 0.05146963894367218, 11.669258117675781, 20.247896194458008 ], [ 4.898097991943359, 11.669258117675781, 15.353845596313477 ], [ -1.5404078960418701, 8.32314395904541, 17.00848960876465 ], [ 3.306220531463623, 8.32314395904541, 12.11444091796875 ], [ 1.5404078960418701, 1.6590098142623901, 16.87554931640625 ], [ 6.387036323547363, 1.6590098142623901, 21.675214767456055 ], [ -0.05146964639425278, 5.005124568939209, 13.636143684387207 ], [ 4.795158863067627, 5.005124568939209, 18.435810089111328 ], [ 3.9732463359832764, 3.3320670127868652, 16.108888626098633 ], [ -0.8733822107315063, 3.3320670127868652, 21.00293731689453 ], [ -0.7944059371948242, 3.3320670127868652, 16.076330184936523 ], [ 4.052222728729248, 3.3320670127868652, 20.87599754333496 ], [ 0.7944059371948242, 9.996201515197754, 17.807708740234375 ], [ 5.6410346031188965, 9.996201515197754, 12.913658142089844 ], [ 5.720010757446289, 9.996201515197754, 17.680767059326172 ], [ 0.8733822107315063, 9.996201515197754, 12.88110065460205 ], [ 8.943841934204102, 0.5489295125007629, 15.769862174987793 ], [ 4.097213268280029, 0.5489295125007629, 20.663911819458008 ], [ 3.761608600616455, 6.115204811096191, 16.155942916870117 ], [ -1.0850199460983276, 6.115204811096191, 21.049991607666016 ], [ -3.761608600616455, 12.779338836669922, 17.72809600830078 ], [ 1.0850199460983276, 12.779338836669922, 12.834047317504883 ], [ 0.7494150996208191, 7.213063716888428, 18.019794464111328 ], [ 5.596043586730957, 7.213063716888428, 13.125743865966797 ], [ 0.7494150400161743, 12.779338836669922, 18.019794464111328 ], [ -4.097213268280029, 12.779338836669922, 13.22012710571289 ], [ 5.931648254394531, 7.213063716888428, 17.633712768554688 ], [ 1.0850199460983276, 7.213063716888428, 12.834047317504883 ], [ 3.761608600616455, 0.5489295125007629, 16.155942916870117 ], [ 8.608237266540527, 0.5489295125007629, 20.955608367919922 ], [ -0.7494150996208191, 6.115204811096191, 15.864245414733887 ], [ 4.097213268280029, 6.115204811096191, 20.663911819458008 ], [ 0.10109145939350128, 3.3320670127868652, 18.596654891967773 ], [ 4.947720050811768, 3.3320670127868652, 13.702604293823242 ], [ 6.502169132232666, 3.3320670127868652, 16.97980308532715 ], [ 1.6555407047271729, 3.3320670127868652, 21.87385368347168 ], [ 3.1910877227783203, 9.996201515197754, 16.809852600097656 ], [ -1.6555407047271729, 9.996201515197754, 12.010185241699219 ], [ -0.10109146684408188, 9.996201515197754, 15.287384986877441 ], [ 4.745537281036377, 9.996201515197754, 20.087051391601562 ], [ 2.7021474838256836, 3.3320670127868652, 18.612367630004883 ], [ 7.548776149749756, 3.3320670127868652, 13.718317031860352 ], [ 1.6965782642364502, 3.3320670127868652, 14.780917167663574 ], [ 6.543206691741943, 3.3320670127868652, 19.580583572387695 ], [ -1.6965782642364502, 9.996201515197754, 19.103120803833008 ], [ 3.150050163269043, 9.996201515197754, 14.20907211303711 ], [ -2.7021474838256836, 9.996201515197754, 15.271671295166016 ], [ 2.1444809436798096, 9.996201515197754, 20.071338653564453 ], [ 4.502403736114502, 6.16746711730957, 22.585311889648438 ], [ 4.350366592407227, 7.642156600952148, 22.920835494995117 ], [ 4.3239030838012695, 5.42671012878418, 23.336523056030273 ], [ 4.064839839935303, 7.9395036697387695, 23.908235549926758 ], [ 4.528867244720459, 8.382913589477539, 22.16962432861328 ] ]
[ true, true, true ]
C2H3Ge32Nb40
C2Ge32H3Nb40
A40B32C3D2
[ "C", "Ge", "H", "Nb" ]
[ 0.025974025974025976, 0.4155844155844156, 0.03896103896103896, 0.5194805194805194 ]
[ 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 6, 6, 1, 1, 1 ]
77
4
0
[ 0, 0, 0 ]
[ "ocp10k_15636", "ocp10k_40579", "ocp100k_105636", "ocp100k_130579", "ocp_all_490907", "ocp_all_465964" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4980487338583942055270908
498048733858394205527090812197816148465916598617383233582586550506952399117974532002837274549315105015691661950361891625117664218975158315487761626970589
2025-04-16T17:45:43
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-1.530907
[]
[]
null
null
null
null
null
null
null
null
null
CO_1145795614026549750473418
11457956140265497504734181464724427410223195404669242633748049424332542359708889218725185225300754862702132004963786148496863227510791734595592070373450763
4627681675563499884928611367507582826198982549069550030360660946548547073624003908996206164931956131256837286883804764694059348509655620291480656004193878
[ [ 17.086652755737305, 0, 2.3237998485565186 ], [ -5.695550441741943, 10.88900375366211, -4.649997711181641 ], [ 0, 0, 34.87858200073242 ] ]
[ [ 9.155550956726074, 9.029074668884277, 9.699869155883789 ], [ -2.2355504035949707, 9.029074668884277, 12.026066780090332 ], [ 3.4600002765655518, 9.029074668884277, 16.67606544494629 ], [ 10.692112922668457, 1.2500520944595337, 13.633740425109863 ], [ 16.387662887573242, 1.2500520944595337, 18.28373908996582 ], [ 4.9965620040893555, 1.2500520944595337, 8.983742713928223 ], [ 12.225899696350098, 9.029074668884277, 17.565345764160156 ], [ 0.8347983956336975, 9.029074668884277, 8.265350341796875 ], [ 6.530348777770996, 9.029074668884277, 12.915348052978516 ], [ 10.556303024291992, 3.5845725536346436, 10.843480110168457 ], [ -0.8347983956336975, 3.5845725536346436, 13.169677734375 ], [ 4.860752105712891, 3.5845725536346436, 17.81967544555664 ], [ 9.300644874572754, 6.639895915985107, 12.497709274291992 ], [ -2.090456008911133, 6.639895915985107, 14.823907852172852 ], [ 3.6050944328308105, 6.639895915985107, 7.847711563110352 ], [ 7.786006450653076, 1.1953939199447632, 11.26111888885498 ], [ 13.481557846069336, 1.1953939199447632, 15.911116600036621 ], [ 2.090456008911133, 1.1953939199447632, 18.237314224243164 ], [ 13.626651763916016, 3.5845725536346436, 18.70895767211914 ], [ 2.2355504035949707, 3.5845725536346436, 9.408961296081543 ], [ 7.931100845336914, 3.5845725536346436, 14.058959007263184 ], [ 6.3945393562316895, 6.694553852081299, 10.12508773803711 ], [ 12.090089797973633, 6.694553852081299, 14.77508544921875 ], [ 0.6989883780479431, 6.694553852081299, 17.10128402709961 ], [ -2.2355504035949707, 9.029074668884277, 6.21297025680542 ], [ 3.4600002765655518, 9.029074668884277, 10.862968444824219 ], [ 9.155550956726074, 9.029074668884277, 15.51296615600586 ], [ 10.692112922668457, 1.2500520944595337, 19.446836471557617 ], [ 16.387662887573242, 1.2500520944595337, 12.470641136169434 ], [ 4.9965620040893555, 1.2500520944595337, 14.796839714050293 ], [ 12.225899696350098, 9.029074668884277, 11.752248764038086 ], [ 0.8347983956336975, 9.029074668884277, 14.078447341918945 ], [ 6.530348777770996, 9.029074668884277, 7.102251052856445 ], [ 10.556303024291992, 3.5845725536346436, 16.65657615661621 ], [ -0.8347983956336975, 3.5845725536346436, 7.356581211090088 ], [ 4.860752105712891, 3.5845725536346436, 12.006579399108887 ], [ 9.300644874572754, 6.639895915985107, 18.310806274414062 ], [ -2.090456008911133, 6.639895915985107, 9.010810852050781 ], [ 3.6050944328308105, 6.639895915985107, 13.660808563232422 ], [ 13.481557846069336, 1.1953939199447632, 10.09801959991455 ], [ 2.090456008911133, 1.1953939199447632, 12.424217224121094 ], [ 7.786006450653076, 1.1953939199447632, 17.074214935302734 ], [ 7.931100845336914, 3.5845725536346436, 19.87205696105957 ], [ 13.626651763916016, 3.5845725536346436, 12.895859718322754 ], [ 2.2355504035949707, 3.5845725536346436, 15.222058296203613 ], [ 12.090089797973633, 6.694553852081299, 8.96198844909668 ], [ 0.6989883780479431, 6.694553852081299, 11.288187026977539 ], [ 6.3945393562316895, 6.694553852081299, 15.93818473815918 ], [ 10.874902725219727, 4.217776298522949, 13.782975196838379 ], [ -0.5161982774734497, 4.217776298522949, 16.109172821044922 ], [ 5.179352283477783, 4.217776298522949, 9.132977485656738 ], [ 9.499136924743652, 9.587360382080078, 12.65976333618164 ], [ -1.8919644355773926, 9.587360382080078, 14.985960960388184 ], [ 3.80358624458313, 9.587360382080078, 8.009765625 ], [ 16.33449935913086, 0.5712920427322388, 15.384976387023926 ], [ 4.9433979988098145, 0.5712920427322388, 17.71117401123047 ], [ 10.638948440551758, 0.5712920427322388, 10.734978675842285 ], [ 7.587514877319336, 4.142858505249023, 11.099064826965332 ], [ 13.283065795898438, 4.142858505249023, 15.749062538146973 ], [ 1.8919644355773926, 4.142858505249023, 18.075260162353516 ], [ 9.245322227478027, 6.015793800354004, 9.597185134887695 ], [ -2.1457786560058594, 6.015793800354004, 11.923383712768555 ], [ 3.549772024154663, 6.015793800354004, 16.573381423950195 ], [ 12.143254280090332, 6.015793800354004, 17.673847198486328 ], [ 0.752152681350708, 6.015793800354004, 8.373851776123047 ], [ 6.4477033615112305, 6.015793800354004, 13.023849487304688 ], [ 2.1457786560058594, 0.5712920427322388, 9.51164436340332 ], [ 7.841329574584961, 0.5712920427322388, 14.161643028259277 ], [ 13.536879539489746, 0.5712920427322388, 18.8116397857666 ], [ 6.211749076843262, 9.662278175354004, 9.975852966308594 ], [ 11.907299995422363, 9.662278175354004, 14.625850677490234 ], [ 0.5161982774734497, 9.662278175354004, 5.325854778289795 ], [ 10.874902725219727, 4.217776298522949, 19.596071243286133 ], [ -0.5161982774734497, 4.217776298522949, 10.296075820922852 ], [ 5.179352283477783, 4.217776298522949, 14.946074485778809 ], [ 9.499136924743652, 9.587360382080078, 6.84666633605957 ], [ -1.8919644355773926, 9.587360382080078, 9.17286491394043 ], [ 3.80358624458313, 9.587360382080078, 13.82286262512207 ], [ 16.33449935913086, 0.5712920427322388, 21.19807243347168 ], [ 4.9433979988098145, 0.5712920427322388, 11.898077011108398 ], [ 10.638948440551758, 0.5712920427322388, 16.54807472229004 ], [ 13.283065795898438, 4.142858505249023, 9.935965538024902 ], [ 1.8919644355773926, 4.142858505249023, 12.262164115905762 ], [ 7.587514877319336, 4.142858505249023, 16.912160873413086 ], [ -2.1457786560058594, 6.015793800354004, 17.736480712890625 ], [ 3.549772024154663, 6.015793800354004, 10.760284423828125 ], [ 9.245322227478027, 6.015793800354004, 15.410282135009766 ], [ 12.143254280090332, 6.015793800354004, 11.860750198364258 ], [ 0.752152681350708, 6.015793800354004, 14.186948776245117 ], [ 6.4477033615112305, 6.015793800354004, 18.836946487426758 ], [ 13.536879539489746, 0.5712920427322388, 12.998543739318848 ], [ 2.1457786560058594, 0.5712920427322388, 15.324742317199707 ], [ 7.841329574584961, 0.5712920427322388, 19.97473907470703 ], [ 11.907299995422363, 9.662278175354004, 8.812753677368164 ], [ 0.5161982774734497, 9.662278175354004, 11.138952255249023 ], [ 6.211749076843262, 9.662278175354004, 15.788949966430664 ], [ 9.766327857971191, 5.744837760925293, 21.682443618774414 ], [ 9.683943748474121, 4.287298202514648, 21.25913429260254 ], [ 9.913256645202637, 5.801081657409668, 22.740814208984375 ], [ 8.856513023376465, 6.243943214416504, 21.42161750793457 ], [ 11.599879264831543, 6.796036243438721, 20.566570281982422 ], [ 9.772150993347168, 3.511810302734375, 21.99107551574707 ], [ 10.855718612670898, 6.369399547576904, 21.01945686340332 ] ]
[ true, true, true ]
C2H4Bi48OPd48
Bi48C2H4OPd48
A48B48C4D2E
[ "Bi", "C", "H", "O", "Pd" ]
[ 0.46601941747572817, 0.019417475728155338, 0.038834951456310676, 0.009708737864077669, 0.46601941747572817 ]
[ 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 6, 6, 1, 1, 1, 1, 8 ]
103
5
0
[ 0, 0, 0 ]
[ "ocp10k_3032", "ocp100k_3032", "ocp_all_3032" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4962078971573949077140563
4962078971573949077140563368929727029466566038970284662075256213303775037876634783271760020511147512209143369013795881007028255241459326701892087262223267
2025-04-16T17:54:59
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
1.553861
[]
[]
null
null
null
null
null
null
null
null
null
CO_3962468896440769870505213
3962468896440769870505213688934552592953589511498887924901367598379059204815950628817278894664444515041837396973308932009619651678901939136121462107561342
10852980612782047134041537157228362125098563229457811232717641643350271332141199410992461853063953435545693441692158237865068848968385336470017881172477169
[ [ 10.743392944335938, 0, 0 ], [ -2.6858482360839844, 8.323288917541504, -2.6858482360839844 ], [ 0, 0, 32.23017883300781 ] ]
[ [ 1.3429241180419922, 3.879396677017212, 18.647363662719727 ], [ 4.028772354125977, 3.879396677017212, 15.961516380310059 ], [ 4.028772354125977, 3.879396677017212, 18.647363662719727 ], [ 1.3429241180419922, 3.879396677017212, 15.961516380310059 ], [ -2.685848166095184e-8, 5.960218906402588, 17.304439544677734 ], [ 2.6858482360839844, 5.960218906402588, 14.61859130859375 ], [ 1.3429241180419922, 8.041041374206543, 15.961515426635742 ], [ -1.3429241180419922, 8.041041374206543, 18.647363662719727 ], [ -1.3429241180419922, 8.041041374206543, 15.961515426635742 ], [ 1.3429241180419922, 8.041041374206543, 18.647363662719727 ], [ -2.685848166095184e-8, 1.7985743284225464, 19.99028778076172 ], [ 2.6858482360839844, 1.7985743284225464, 17.304439544677734 ], [ 1.3429241180419922, 3.879396677017212, 13.275667190551758 ], [ 4.028772354125977, 3.879396677017212, 10.58981990814209 ], [ 4.028772354125977, 3.879396677017212, 13.275667190551758 ], [ 1.3429241180419922, 3.879396677017212, 10.58981990814209 ], [ -2.685848166095184e-8, 5.960218906402588, 11.932744026184082 ], [ 2.6858482360839844, 5.960218906402588, 9.246895790100098 ], [ 1.3429241180419922, 8.041041374206543, 10.58981990814209 ], [ -1.3429241180419922, 8.041041374206543, 13.275668144226074 ], [ -1.3429241180419922, 8.041041374206543, 10.58981990814209 ], [ 1.3429241180419922, 8.041041374206543, 13.275668144226074 ], [ -2.685848166095184e-8, 1.7985743284225464, 14.618592262268066 ], [ 2.6858482360839844, 1.7985743284225464, 11.932743072509766 ], [ 6.714620590209961, 3.879396677017212, 18.647363662719727 ], [ 9.400468826293945, 3.879396677017212, 15.961516380310059 ], [ 9.400468826293945, 3.879396677017212, 18.647363662719727 ], [ 6.714620590209961, 3.879396677017212, 15.961516380310059 ], [ 5.371696472167969, 5.960218906402588, 17.304439544677734 ], [ 8.057544708251953, 5.960218906402588, 14.61859130859375 ], [ 6.714620590209961, 8.041041374206543, 15.961515426635742 ], [ 4.028772354125977, 8.041041374206543, 18.647363662719727 ], [ 4.028772354125977, 8.041041374206543, 15.961515426635742 ], [ 6.714620590209961, 8.041041374206543, 18.647363662719727 ], [ 5.371696472167969, 1.7985743284225464, 19.99028778076172 ], [ 8.057544708251953, 1.7985743284225464, 17.304439544677734 ], [ 6.714620590209961, 3.879396677017212, 13.275667190551758 ], [ 9.400468826293945, 3.879396677017212, 10.58981990814209 ], [ 9.400468826293945, 3.879396677017212, 13.275667190551758 ], [ 6.714620590209961, 3.879396677017212, 10.58981990814209 ], [ 5.371696472167969, 5.960218906402588, 11.932744026184082 ], [ 8.057544708251953, 5.960218906402588, 9.246895790100098 ], [ 6.714620590209961, 8.041041374206543, 10.58981990814209 ], [ 4.028772354125977, 8.041041374206543, 13.275668144226074 ], [ 4.028772354125977, 8.041041374206543, 10.58981990814209 ], [ 6.714620590209961, 8.041041374206543, 13.275668144226074 ], [ 5.371696472167969, 1.7985743284225464, 14.618592262268066 ], [ 8.057544708251953, 1.7985743284225464, 11.932743072509766 ], [ -2.685848166095184e-8, 5.960218906402588, 14.61859130859375 ], [ 2.6858482360839844, 5.960218906402588, 17.304439544677734 ], [ -2.685848166095184e-8, 1.7985743284225464, 17.304439544677734 ], [ 2.6858482360839844, 1.7985743284225464, 19.99028778076172 ], [ -2.685848166095184e-8, 5.960218906402588, 9.246895790100098 ], [ 2.6858482360839844, 5.960218906402588, 11.932744026184082 ], [ -2.685848166095184e-8, 1.7985743284225464, 11.932743072509766 ], [ 2.6858482360839844, 1.7985743284225464, 14.618592262268066 ], [ 5.371696472167969, 5.960218906402588, 14.61859130859375 ], [ 8.057544708251953, 5.960218906402588, 17.304439544677734 ], [ 5.371696472167969, 1.7985743284225464, 17.304439544677734 ], [ 8.057544708251953, 1.7985743284225464, 19.99028778076172 ], [ 5.371696472167969, 5.960218906402588, 9.246895790100098 ], [ 8.057544708251953, 5.960218906402588, 11.932744026184082 ], [ 5.371696472167969, 1.7985743284225464, 11.932743072509766 ], [ 8.057544708251953, 1.7985743284225464, 14.618592262268066 ], [ 1.2122204303741455, 1.6813445091247559, 21.551435470581055 ] ]
[ true, true, true ]
CPd16Zn48
CPd16Zn48
A48B16C
[ "C", "Pd", "Zn" ]
[ 0.015384615384615385, 0.24615384615384617, 0.7384615384615385 ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 6 ]
65
3
0
[ 0, 0, 0 ]
[ "ocp10k_11860", "ocp10k_36803", "ocp100k_126803", "ocp100k_101860", "ocp_all_487131", "ocp_all_462188" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4957980797607298988927870
495798079760729898892787002511860336852625193629580600526697306723645845927849603191640072419824443514147427779860670152386691322086483544204173432673788
2025-04-16T17:18:32
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
1.233625
[]
[]
null
null
null
null
null
null
null
null
null
CO_4560170589935696049974908
4560170589935696049974908409189295803071989396739711347513955298940720880638697283549341028048840937591571510077212750742507716011220363859606996811436244
3289147145903560182918555701280841250317861913613965428657505073707905760866450927341501302010378206334403580181410403994775367205430998379639764110822839
[ [ 11.002873420715332, 0, -0.6274383664131165 ], [ -2.4355955123901367, 13.114259719848633, -2.392932176589966 ], [ 0, 0, 32.69032287597656 ] ]
[ [ 1.788407564163208, 7.649984836578369, 12.04208755493164 ], [ 3.65248966217041, 2.549994945526123, 11.104256629943848 ], [ -0.07567471265792847, 12.749975204467773, 12.979918479919434 ], [ -1.3682434558868408, 9.835695266723633, 17.248512268066406 ], [ 0.49583864212036133, 4.7357048988342285, 16.31068229675293 ], [ 4.70470666885376, 1.8214250802993774, 20.26555633544922 ], [ 7.289844512939453, 7.649984836578369, 11.728368759155273 ], [ 9.153926849365234, 2.549994945526123, 10.79053783416748 ], [ 5.425762176513672, 12.749975204467773, 12.666199684143066 ], [ 4.133193492889404, 9.835695266723633, 16.93479347229004 ], [ 5.997275352478027, 4.7357048988342285, 15.996962547302246 ], [ 10.206143379211426, 1.8214250802993774, 19.95183753967285 ], [ -1.1884264945983887, 9.321561813354492, 20.401817321777344 ], [ -1.1541495323181152, 10.1502046585083, 21.077892303466797 ], [ -1.1306880712509155, 7.086675643920898, 21.2468318939209 ], [ -1.1541216373443604, 7.9937214851379395, 20.90387725830078 ] ]
[ true, true, true ]
CH2Cs12O
CCs12H2O
A12B2CD
[ "C", "Cs", "H", "O" ]
[ 0.0625, 0.75, 0.125, 0.0625 ]
[ 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 6, 1, 1, 8 ]
16
4
0
[ 0, 0, 0 ]
[ "ocp10k_6718", "ocp100k_6718", "ocp_all_6718" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4957279996508284922676100
4957279996508284922676100557837436282290862167708106574580597971090779036728152156241751221766622196822264430644213019965660308965684851346586688166710175
2025-04-16T18:13:40
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
1.393842
[]
[]
null
null
null
null
null
null
null
null
null
CO_8363442110718650569145677
8363442110718650569145677182943204227252796744089618101519368055764124679959520647810282669603050231152171527652894242900163861289703988570000177979429465
10651194081441604211976619076562675147447569636292542533379078691383222129554716016340313408454772256366978677503830067668996575523229643602332186456370912
[ [ 8.521018981933594, 0, 0 ], [ -2.1302547454833984, 15.953742980957031, -1.2299031019210815 ], [ 0, 0, 29.51767349243164 ] ]
[ [ 2.0541741847991943, 10.006149291992188, 13.3971586227417 ], [ -0.0760805532336235, 2.029278039932251, 12.167255401611328 ], [ -0.07608054578304291, 13.924464225769043, 12.167255401611328 ], [ 2.0541741847991943, 5.9475932121276855, 10.937352180480957 ], [ -0.0760805532336235, 10.006149291992188, 17.086868286132812 ], [ 2.0541741847991943, 2.029278039932251, 15.856965065002441 ], [ 2.0541741847991943, 13.924464225769043, 15.856965065002441 ], [ -0.0760805532336235, 5.9475932121276855, 14.62706184387207 ], [ 6.314683437347412, 10.006149291992188, 13.3971586227417 ], [ 4.184428691864014, 2.029278039932251, 12.167255401611328 ], [ 4.184428691864014, 13.924464225769043, 12.167255401611328 ], [ 6.314683437347412, 5.9475932121276855, 10.937352180480957 ], [ 4.184428691864014, 10.006149291992188, 17.086868286132812 ], [ 6.314683437347412, 2.029278039932251, 15.856965065002441 ], [ 6.314683437347412, 13.924464225769043, 15.856965065002441 ], [ 4.184428691864014, 5.9475932121276855, 14.62706184387207 ], [ 2.0541741847991943, 13.399362564086914, 10.937352180480957 ], [ 2.0541741847991943, 5.422491073608398, 13.3971586227417 ], [ 2.0541741847991943, 12.496150970458984, 13.3971586227417 ], [ -0.07608053088188171, 4.519279479980469, 12.167255401611328 ], [ 2.0541741847991943, 10.531250953674316, 10.937352180480957 ], [ 2.0541741847991943, 2.554379940032959, 13.3971586227417 ], [ -0.07608048617839813, 11.434463500976562, 12.167255401611328 ], [ 2.0541741847991943, 3.457592010498047, 10.937352180480957 ], [ -0.07608048617839813, 13.399362564086914, 14.62706184387207 ], [ -0.07608048617839813, 5.422491073608398, 17.086868286132812 ], [ -0.07608053088188171, 12.496150970458984, 17.086868286132812 ], [ 2.0541741847991943, 4.519279479980469, 15.856965065002441 ], [ -0.07608053088188171, 10.531250953674316, 14.62706184387207 ], [ -0.07608053088188171, 2.554379940032959, 17.086868286132812 ], [ 2.0541741847991943, 11.434463500976562, 15.856965065002441 ], [ -0.07608048617839813, 3.457592010498047, 14.62706184387207 ], [ 6.314683437347412, 13.399362564086914, 10.937352180480957 ], [ 6.314683437347412, 5.422491073608398, 13.3971586227417 ], [ 6.314683437347412, 12.496150970458984, 13.3971586227417 ], [ 4.184428691864014, 4.519279479980469, 12.167255401611328 ], [ 6.314683437347412, 10.531250953674316, 10.937352180480957 ], [ 6.314683437347412, 2.554379940032959, 13.3971586227417 ], [ 4.184428691864014, 11.434463500976562, 12.167255401611328 ], [ 6.314683437347412, 3.457592010498047, 10.937352180480957 ], [ 4.184428691864014, 13.399362564086914, 14.62706184387207 ], [ 4.184428691864014, 5.422491073608398, 17.086868286132812 ], [ 4.184428691864014, 12.496150970458984, 17.086868286132812 ], [ 6.314683437347412, 4.519279479980469, 15.856965065002441 ], [ 4.184428691864014, 10.531250953674316, 14.62706184387207 ], [ 4.184428691864014, 2.554379940032959, 17.086868286132812 ], [ 6.314683437347412, 11.434463500976562, 15.856965065002441 ], [ 4.184428691864014, 3.457592010498047, 14.62706184387207 ], [ 4.184428691864014, 0, 14.62706184387207 ], [ -0.07608050853013992, 7.976871490478516, 12.167255401611328 ], [ 2.0541741847991943, 0, 18.316770553588867 ], [ 2.0541741847991943, 7.976871490478516, 15.856965065002441 ], [ 8.444937705993652, 0, 14.62706184387207 ], [ 4.184428691864014, 7.976871490478516, 12.167255401611328 ], [ 6.314683437347412, 0, 18.316770553588867 ], [ 6.314683437347412, 7.976871490478516, 15.856965065002441 ], [ -0.0760805755853653, 8.139562606811523, 17.441625595092773 ] ]
[ true, true, true ]
As16Cu32NSr8
As16Cu32NSr8
A32B16C8D
[ "As", "Cu", "N", "Sr" ]
[ 0.2807017543859649, 0.5614035087719298, 0.017543859649122806, 0.14035087719298245 ]
[ 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 38, 38, 38, 38, 38, 38, 38, 38, 7 ]
57
4
0
[ 0, 0, 0 ]
[ "ocp10k_20313", "ocp10k_45256", "ocp100k_135256", "ocp100k_110313", "ocp_all_495584", "ocp_all_470641" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4957646979453444689531578
495764697945344468953157851793338893662646478650720466301289210196495428588735037844222873470966683625854262806657373538438187396067754610030708814571616
2025-04-16T16:51:12
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.275653
[]
[]
null
null
null
null
null
null
null
null
null
CO_5572710359997292996059682
5572710359997292996059682063924386334587049474314696976977074555069443248353905497011065280846899555867231127761429882463910785180291263277362660686964774
9440943546651011028519123827072314375626512447238288534985536935471842738505915947539774520730061286483087781155114129761072111976425342102978495534822093
[ [ 8.182520866394043, 0, 0 ], [ 0, 15.106629371643066, -5.888022422790527 ], [ 0, 0, 35.3281364440918 ] ]
[ [ 3.698662519454956, 13.478416442871094, 13.95426082611084 ], [ 0.39259809255599976, 1.6282130479812622, 16.898271560668945 ], [ 7.789923191070557, 9.181528091430664, 15.580690383911133 ], [ 4.483858585357666, 5.9251017570495605, 18.524702072143555 ], [ 4.483858585357666, 1.6282130479812622, 18.524702072143555 ], [ 7.789923191070557, 13.478416442871094, 15.580690383911133 ], [ 0.39259809255599976, 5.9251017570495605, 16.898271560668945 ], [ 3.698662519454956, 9.181528091430664, 13.95426082611084 ], [ 2.457293748855591, 11.329972267150879, 16.956012725830078 ], [ 1.6339668035507202, 3.7766573429107666, 19.9000244140625 ], [ 6.548554420471191, 11.329972267150879, 12.578938484191895 ], [ 5.725227355957031, 3.7766573429107666, 15.522950172424316 ], [ 3.698662519454956, 13.478416442871094, 8.066238403320312 ], [ 0.39259809255599976, 1.6282130479812622, 11.010249137878418 ], [ 7.789923191070557, 9.181528091430664, 9.692667961120605 ], [ 4.483858585357666, 5.9251017570495605, 12.636679649353027 ], [ 4.483858585357666, 1.6282130479812622, 12.636678695678711 ], [ 7.789923191070557, 13.478416442871094, 9.692667961120605 ], [ 0.39259809255599976, 5.9251017570495605, 11.010249137878418 ], [ 3.698662519454956, 9.181528091430664, 8.066238403320312 ], [ 2.457293748855591, 11.329972267150879, 11.067989349365234 ], [ 1.6339668035507202, 3.7766573429107666, 14.012001037597656 ], [ 6.548554420471191, 11.329972267150879, 6.690916061401367 ], [ 5.725227355957031, 3.7766573429107666, 9.634926795959473 ], [ 1.1783421039581299, 11.329972267150879, 13.766562461853027 ], [ 2.9129183292388916, 3.7766573429107666, 16.710573196411133 ], [ 5.2696027755737305, 11.329972267150879, 15.768388748168945 ], [ 7.004179000854492, 3.7766573429107666, 18.712400436401367 ], [ 2.6334264278411865, 14.512837409973145, 16.96928596496582 ], [ 1.457834005355835, 0.5937924981117249, 19.913297653198242 ], [ 6.724687099456787, 8.147107124328613, 18.45368766784668 ], [ 5.5490946769714355, 6.959522247314453, 15.509676933288574 ], [ 5.5490946769714355, 0.5937924981117249, 21.3976993560791 ], [ 6.724687099456787, 14.512837409973145, 12.565665245056152 ], [ 1.457834005355835, 6.959522247314453, 19.91329574584961 ], [ 2.6334264278411865, 8.147107124328613, 16.96928596496582 ], [ 1.1783421039581299, 11.329972267150879, 7.8785400390625 ], [ 2.9129183292388916, 3.7766573429107666, 10.822550773620605 ], [ 5.2696027755737305, 11.329972267150879, 9.880366325378418 ], [ 7.004179000854492, 3.7766573429107666, 12.824377059936523 ], [ 2.6334264278411865, 14.512837409973145, 11.081262588500977 ], [ 1.457834005355835, 0.5937924981117249, 14.025274276733398 ], [ 6.724687099456787, 8.147107124328613, 12.565665245056152 ], [ 5.5490946769714355, 6.959522247314453, 9.621654510498047 ], [ 5.5490946769714355, 0.5937924981117249, 15.509676933288574 ], [ 6.724687099456787, 14.512837409973145, 6.677642822265625 ], [ 1.457834005355835, 6.959522247314453, 14.025274276733398 ], [ 2.6334264278411865, 8.147107124328613, 11.081262588500977 ], [ 0.9022377729415894, 13.60549259185791, 12.669759750366211 ], [ 3.1890227794647217, 1.5011368989944458, 21.501792907714844 ], [ 4.9934983253479, 9.054451942443848, 16.865190505981445 ], [ 7.280283451080322, 6.052177906036377, 19.809202194213867 ], [ 7.280283451080322, 1.5011368989944458, 19.809202194213867 ], [ 4.9934983253479, 13.60549259185791, 16.865190505981445 ], [ 3.1890227794647217, 6.052177906036377, 15.613770484924316 ], [ 0.9022377729415894, 9.054451942443848, 18.557781219482422 ], [ 0.9022377729415894, 13.60549259185791, 6.781737327575684 ], [ 3.1890227794647217, 1.5011368989944458, 15.613771438598633 ], [ 4.9934983253479, 9.054451942443848, 10.977169036865234 ], [ 7.280283451080322, 6.052177906036377, 13.92117977142334 ], [ 7.280283451080322, 1.5011368989944458, 13.92117977142334 ], [ 4.9934983253479, 13.60549259185791, 10.977168083190918 ], [ 3.1890227794647217, 6.052177906036377, 9.725749015808105 ], [ 0.9022377729415894, 9.054451942443848, 12.669759750366211 ], [ 4.4273152351379395, 11.698465347290039, 18.96830940246582 ], [ 4.275500774383545, 10.280277252197266, 18.442861557006836 ], [ 4.675044059753418, 11.864628791809082, 19.995887756347656 ], [ 4.286455154418945, 12.530631065368652, 18.310617446899414 ], [ 4.462436199188232, 9.175908088684082, 19.31568717956543 ] ]
[ true, true, true ]
C2H2Ca24Ga24Ir16O
C2Ca24Ga24H2Ir16O
A24B24C16D2E2F
[ "C", "Ca", "Ga", "H", "Ir", "O" ]
[ 0.028985507246376812, 0.34782608695652173, 0.34782608695652173, 0.028985507246376812, 0.2318840579710145, 0.014492753623188406 ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 6, 6, 1, 1, 8 ]
69
6
0
[ 0, 0, 0 ]
[ "ocp10k_7924", "ocp100k_7924", "ocp_all_7924" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4957786768728975414570146
4957786768728975414570146088846004380790254835429111324926327755085792204162536564049606359906167239521438221322918986287399537035277234315710453663127577
2025-04-16T17:26:50
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
2.621541
[]
[]
null
null
null
null
null
null
null
null
null
CO_3387974906202993871418931
3387974906202993871418931548740360292363323058224054905878770358320632821910790568315265677619331941079905623833720173640403102039240104174050724100574164
5347849537724696696951318009819019072254601031086747982820237836699501017626853530260953641694016818004592131894839139312160095273298913897864908008226360
[ [ 8.681376457214355, 0, -0.6425935626029968 ], [ -4.305430889129639, 11.101547241210938, 0.7976245284080505 ], [ 0, 0, 29.481788635253906 ] ]
[ [ -1.6135307550430298, 4.48131799697876, 11.784339904785156 ], [ 0.7114450335502625, 0.12159246951341629, 13.712750434875488 ], [ 0.8303101062774658, 5.175164699554443, 15.318604469299316 ], [ 3.1552858352661133, 0.8154391646385193, 17.24701499938965 ], [ -3.7662460803985596, 10.03209114074707, 12.183152198791504 ], [ -1.441270351409912, 5.672365665435791, 14.111562728881836 ], [ -1.322405219078064, 10.725937843322754, 15.717416763305664 ], [ 1.0025705099105835, 6.366212368011475, 17.645828247070312 ], [ 2.7271575927734375, 4.48131799697876, 11.463043212890625 ], [ 5.052133560180664, 0.12159246951341629, 13.391453742980957 ], [ 5.170998573303223, 5.175164699554443, 14.997307777404785 ], [ 7.495974540710449, 0.8154391646385193, 16.925718307495117 ], [ 0.5744423270225525, 10.03209114074707, 11.861855506896973 ], [ 2.8994181156158447, 5.672365665435791, 13.790266036987305 ], [ 3.0182831287384033, 10.725937843322754, 15.396120071411133 ], [ 5.343258857727051, 6.366212368011475, 17.32452964782715 ], [ 0.6429436206817627, 5.076841831207275, 12.78730297088623 ], [ 0.8988114595413208, 0.21991519629955292, 16.244050979614258 ], [ -1.509771704673767, 10.627614974975586, 13.186115264892578 ], [ -1.2539039850234985, 5.770688533782959, 16.642864227294922 ], [ 4.9836320877075195, 5.076841831207275, 12.4660062789917 ], [ 5.239500045776367, 0.21991519629955292, 15.922755241394043 ], [ 2.8309166431427, 10.627614974975586, 12.864818572998047 ], [ 3.086784601211548, 5.770688533782959, 16.32156753540039 ], [ 2.9412217140197754, 2.648378610610962, 14.355029106140137 ], [ 1.0443742275238037, 3.3422253131866455, 18.210590362548828 ], [ 0.7885063886642456, 8.199151992797852, 14.753841400146484 ], [ -1.1083412170410156, 8.892998695373535, 18.60940170288086 ], [ 7.281909942626953, 2.648378610610962, 14.033732414245605 ], [ 5.3850626945495605, 3.3422253131866455, 17.889293670654297 ], [ 5.129194736480713, 8.199151992797852, 14.432544708251953 ], [ 3.232347249984741, 8.892998695373535, 18.288105010986328 ], [ 1.223209261894226, 3.351649522781372, 20.86455535888672 ], [ 1.315316081047058, 3.3565032482147217, 22.231447219848633 ] ]
[ true, true, true ]
Cu16Ga8NOSr8
Cu16Ga8NOSr8
A16B8C8DE
[ "Cu", "Ga", "N", "O", "Sr" ]
[ 0.47058823529411764, 0.23529411764705882, 0.029411764705882353, 0.029411764705882353, 0.23529411764705882 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 31, 31, 31, 31, 31, 31, 31, 31, 38, 38, 38, 38, 38, 38, 38, 38, 7, 8 ]
34
5
0
[ 0, 0, 0 ]
[ "ocp10k_22332", "ocp10k_47275", "ocp100k_137275", "ocp100k_112332", "ocp_all_497603", "ocp_all_472660" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4969732475114797010248834
4969732475114797010248834488202886721726575296266175194348463679736200987411038097384155272078230732929138094020584921514680628995140788412199795731721338
2025-04-16T21:23:51
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-1.228424
[]
[]
null
null
null
null
null
null
null
null
null
CO_9128338714846462174082433
9128338714846462174082433689830564808893769020633603444816855722102136718950776940221009991112204786470422531498960799050879941102245272083568015963642077
13204441278657864368741710088785286810731029270044890178535354901655170081932532148259184110251226213227758994488984369725194159380538964810072739916044526
[ [ 13.657307624816895, 0, -0.07885666936635971 ], [ -1.9860244989395142, 10.681831359863281, -0.5154293179512024 ], [ 0, 0, 38.7214469909668 ] ]
[ [ 3.5488085746765137, 2.9139585494995117, 23.671323776245117 ], [ 3.5352048873901367, 7.068004131317139, 21.315305709838867 ], [ 5.507626056671143, 0.5402180552482605, 19.47471809387207 ], [ 5.542459487915039, 1.2400871515274048, 25.548683166503906 ], [ 5.52885627746582, 5.394132614135742, 23.192665100097656 ], [ -1.313401222229004, 9.548178672790527, 20.87607765197754 ], [ 5.494022369384766, 4.694263935089111, 17.118701934814453 ], [ -1.3482348918914795, 8.848309516906738, 14.802112579345703 ], [ 0.6241860389709473, 2.320523262023926, 12.961524963378906 ], [ 0.6590197086334229, 3.020392417907715, 19.03548812866211 ], [ 0.6454160809516907, 7.174437999725342, 16.679471969604492 ], [ 2.6178369522094727, 0.6466521620750427, 14.838884353637695 ], [ 10.377462387084961, 2.9139585494995117, 23.631895065307617 ], [ 10.363859176635742, 7.068004131317139, 21.275876998901367 ], [ 12.33627986907959, 0.5402180552482605, 19.435291290283203 ], [ 12.371112823486328, 1.2400871515274048, 25.509254455566406 ], [ 12.35750961303711, 5.394132614135742, 23.153236389160156 ], [ 5.515252590179443, 9.548178672790527, 20.83664894104004 ], [ 12.322675704956055, 4.694263935089111, 17.079273223876953 ], [ 5.480418682098389, 8.848309516906738, 14.76268482208252 ], [ 7.4528398513793945, 2.320523262023926, 12.922096252441406 ], [ 7.487673282623291, 3.020392417907715, 18.996061325073242 ], [ 7.474069595336914, 7.174437999725342, 16.640043258666992 ], [ 9.446490287780762, 0.6466521620750427, 14.799455642700195 ], [ 0.25705939531326294, 2.246029853820801, 22.51266098022461 ], [ 0.2434559166431427, 6.400075435638428, 20.156644821166992 ], [ 5.113292217254639, 8.773816108703613, 24.31382179260254 ], [ 3.9507687091827393, 3.688321352005005, 20.194150924682617 ], [ 1.9919514656066895, 6.062061786651611, 24.39075469970703 ], [ 1.978347897529602, 10.216107368469238, 22.034738540649414 ], [ 2.202273368835449, 4.026334762573242, 15.960039138793945 ], [ 2.1886696815490723, 8.180380821228027, 13.604022979736328 ], [ 0.2298523187637329, 10.554121017456055, 17.800626754760742 ], [ -0.9326710104942322, 5.468626499176025, 13.680956840515137 ], [ 3.9371652603149414, 7.842366695404053, 17.838134765625 ], [ 5.909585952758789, 1.3145809173583984, 15.997546195983887 ], [ 7.085712909698486, 2.246029853820801, 22.473234176635742 ], [ 7.072109699249268, 6.400075435638428, 20.117216110229492 ], [ 11.941946029663086, 8.773816108703613, 24.27439308166504 ], [ 10.779422760009766, 3.688321352005005, 20.154722213745117 ], [ 8.820605278015137, 6.062061786651611, 24.351327896118164 ], [ 8.807001113891602, 10.216107368469238, 21.995309829711914 ], [ 9.030926704406738, 4.026334762573242, 15.920611381530762 ], [ 9.01732349395752, 8.180380821228027, 13.564594268798828 ], [ 7.058506011962891, 10.554121017456055, 17.761199951171875 ], [ 5.89598274230957, 5.468626499176025, 13.641529083251953 ], [ 10.76581859588623, 7.842366695404053, 17.7987060546875 ], [ 12.738240242004395, 1.3145809173583984, 15.958117485046387 ], [ 12.354823112487793, 6.895203113555908, 25.184585571289062 ], [ 11.179862976074219, 6.218033313751221, 24.688556671142578 ] ]
[ true, true, true ]
C2Pb24Sr24
CPb12Sr12
A12B12C
[ "C", "Pb", "Sr" ]
[ 0.04, 0.48, 0.48 ]
[ 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 6, 6 ]
50
3
0
[ 0, 0, 0 ]
[ "ocp10k_23592", "ocp10k_48535", "ocp100k_113592", "ocp100k_138535", "ocp_all_498863", "ocp_all_473920" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4959980773312768908317740
4959980773312768908317740598624278437872903257694854897222689488278741418192959535019528291772727592749652452888571300715710632559730884381748956456829392
2025-04-16T18:54:58
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-3.036913
[]
[]
null
null
null
null
null
null
null
null
null
CO_1131325745043430634890054
11313257450434306348900549203516438992886614376910766322827679997805104559718694249802371830772870419727759626103498086283073585658201533119308228487112365
2279919216749917329549841476064496137908500636160188621053102226779466375670833837549547799686697513035428139307692475806336409041755174463965959355211108
[ [ 22.001754760742188, 0, 2.9756407737731934 ], [ 6.00822639465332, 9.770755767822266, 2.9056215286254883 ], [ 0, 0, 35.49763107299805 ] ]
[ [ 13.607282638549805, 7.816605091094971, 16.53055191040039 ], [ 21.20633888244629, 5.862453937530518, 19.506193161010742 ], [ 0, 0, 22.481834411621094 ], [ 6.803641319274902, 3.9083025455474854, 19.506193161010742 ], [ 14.402697563171387, 1.9541512727737427, 22.481834411621094 ], [ 7.201348781585693, 0.9770756363868713, 16.565561294555664 ], [ 20.808631896972656, 8.793680191040039, 22.446823120117188 ], [ 21.604045867919922, 2.931226968765259, 16.565561294555664 ], [ 6.405933856964111, 6.839529514312744, 22.446823120117188 ], [ 14.004990577697754, 4.885377883911133, 25.42246437072754 ], [ 17.36382484436035, 5.599107265472412, 22.207149505615234 ], [ 2.961127996444702, 3.64495587348938, 22.207149505615234 ], [ 9.764769554138184, 7.553258419036865, 19.231510162353516 ], [ 10.560184478759766, 1.6908046007156372, 25.182790756225586 ], [ 24.16746711730957, 9.50740909576416, 19.231508255004883 ], [ 12.993496894836426, 9.225920677185059, 23.917139053344727 ], [ 20.592554092407227, 7.2717695236206055, 26.892780303955078 ], [ 21.387968063354492, 1.4093157052993774, 21.011518478393555 ], [ 6.189855575561523, 5.317618370056152, 15.060235977172852 ], [ 13.788911819458008, 3.363466739654541, 18.035877227783203 ], [ 10.17970085144043, 7.609556198120117, 25.147781372070312 ], [ 17.778757095336914, 5.655405044555664, 16.290878295898438 ], [ 24.582399368286133, 9.56370735168457, 25.147781372070312 ], [ 3.3760597705841064, 3.7012534141540527, 16.290878295898438 ], [ 10.975116729736328, 1.7471023797988892, 19.26651954650879 ], [ 17.03486442565918, 8.023653984069824, 19.745866775512695 ], [ 24.633920669555664, 6.069502830505371, 22.721508026123047 ], [ 3.427581548690796, 0.20704887807369232, 13.864603996276855 ], [ 10.231223106384277, 4.11535120010376, 22.721508026123047 ], [ 17.830278396606445, 2.1612002849578857, 25.697147369384766 ], [ 14.221068382263184, 6.407289505004883, 20.97650909423828 ], [ 21.820125579833984, 4.4531378746032715, 23.9521484375 ], [ 6.622012138366699, 8.361440658569336, 18.00086784362793 ], [ 7.417427062988281, 2.4989867210388184, 23.9521484375 ], [ 15.016483306884766, 0.54483562707901, 15.095246315002441 ], [ 3.8425135612487793, 0.26334670186042786, 19.78087615966797 ], [ 17.449796676635742, 8.079951286315918, 25.662137985229492 ], [ 18.245210647583008, 2.2174978256225586, 19.78087615966797 ], [ 25.048852920532227, 6.125800609588623, 16.805234909057617 ], [ 10.646154403686523, 4.171648979187012, 16.805234909057617 ], [ 8.468330383300781, 2.061131238937378, 20.88627815246582 ], [ 16.067386627197266, 0.10698001086711884, 23.861919403076172 ], [ 22.87102699279785, 4.01528263092041, 20.88627815246582 ], [ 7.672914981842041, 7.923584938049316, 14.934996604919434 ], [ 15.271971702575684, 5.969433784484863, 17.91063690185547 ], [ 9.229079246520996, 6.876274108886719, 22.105693817138672 ], [ 16.828134536743164, 4.922122955322266, 25.081335067749023 ], [ 23.631776809692383, 8.830425262451172, 22.105693817138672 ], [ 2.4254374504089355, 2.9679718017578125, 13.248791694641113 ], [ 10.024494171142578, 1.0138205289840698, 16.22443199157715 ], [ 12.09725570678711, 8.523877143859863, 20.851268768310547 ], [ 19.696311950683594, 6.56972599029541, 23.8269100189209 ], [ 20.49172592163086, 0.7072724103927612, 17.945648193359375 ], [ 5.293613910675049, 4.615574836730957, 23.8269100189209 ], [ 12.892670631408691, 2.661423683166504, 14.970006942749023 ], [ 14.811875343322754, 9.360483169555664, 26.300750732421875 ], [ 22.410932540893555, 7.406331539154053, 17.44384765625 ], [ 1.2045927047729492, 1.5438778400421143, 20.41948890686035 ], [ 8.008234024047852, 5.4521803855896, 17.44384765625 ], [ 15.607290267944336, 3.4980292320251465, 20.41948890686035 ], [ 11.671825408935547, 1.2373297214508057, 22.140705108642578 ], [ 25.27910804748535, 9.053935050964355, 28.0219669342041 ], [ 4.072768688201904, 3.191480875015259, 19.165063858032227 ], [ 10.876410484313965, 7.099783420562744, 16.189422607421875 ], [ 18.475465774536133, 5.145632266998291, 19.165063858032227 ], [ 12.738009452819824, 3.8013224601745605, 21.101747512817383 ], [ 20.337064743041992, 1.8471711874008179, 24.077388763427734 ], [ 5.138952732086182, 5.755473613739014, 18.12610626220703 ], [ 11.942594528198242, 9.663776397705078, 26.983009338378906 ], [ 19.541650772094727, 7.709624767303467, 18.12610626220703 ], [ 9.534513473510742, 4.625123977661133, 19.847322463989258 ], [ 17.133569717407227, 2.6709728240966797, 22.82296371459961 ], [ 23.937211990356445, 6.579275131225586, 19.847322463989258 ], [ 2.730872631072998, 0.716821551322937, 22.82296371459961 ], [ 16.33815574645996, 8.533426284790039, 16.871681213378906 ], [ 12.432574272155762, 6.0524725914001465, 23.36012077331543 ], [ 20.03162956237793, 4.098321437835693, 26.33576202392578 ], [ 26.83527183532715, 8.006624221801758, 23.36012077331543 ], [ 5.628932952880859, 2.1441702842712402, 14.503216743469238 ], [ 13.227989196777344, 0.19001902639865875, 17.478858947753906 ], [ 12.402689933776855, 6.272727012634277, 18.5928955078125 ], [ 20.001747131347656, 4.318575859069824, 21.56853675842285 ], [ 26.805387496948242, 8.22687816619873, 18.5928955078125 ], [ 5.599048614501953, 2.364424705505371, 21.56853675842285 ], [ 13.198104858398438, 0.41027337312698364, 24.544178009033203 ], [ 15.117310523986816, 7.10933256149292, 24.04237937927246 ], [ 22.716365814208984, 5.155181407928467, 27.018020629882812 ], [ 7.518253803253174, 9.063484191894531, 21.06673812866211 ], [ 8.313669204711914, 3.2010300159454346, 15.18547534942627 ], [ 15.912725448608398, 1.2468788623809814, 18.161115646362305 ], [ 14.781991004943848, 9.580737113952637, 21.533527374267578 ], [ 22.38104820251465, 7.626585960388184, 24.50916862487793 ], [ 1.174708604812622, 1.7641322612762451, 15.652265548706055 ], [ 7.9783501625061035, 5.6724348068237305, 24.50916862487793 ], [ 15.57740592956543, 3.7182834148406982, 15.652265548706055 ], [ 17.98548698425293, 8.756936073303223, 22.787952423095703 ], [ 25.584543228149414, 6.802784442901611, 25.763593673706055 ], [ 4.378203868865967, 0.9403307437896729, 16.90669059753418 ], [ 11.181845664978027, 4.848633289337158, 25.763593673706055 ], [ 18.780900955200195, 2.894481897354126, 16.90669059753418 ], [ 15.808878898620605, 9.60791015625, 23.917139053344727 ], [ 23.407934188842773, 7.653759002685547, 26.892780303955078 ], [ 2.2015957832336426, 1.7913053035736084, 18.035877227783203 ], [ 9.005237579345703, 5.699607849121094, 15.060236930847168 ], [ 16.604293823242188, 3.7454564571380615, 18.035877227783203 ], [ 11.40568733215332, 6.025299549102783, 20.97650909423828 ], [ 19.004743576049805, 4.07114839553833, 23.9521484375 ], [ 25.80838394165039, 7.9794511795043945, 20.97650909423828 ], [ 4.60204553604126, 2.116997241973877, 23.9521484375 ], [ 12.201102256774902, 0.16284596920013428, 15.095246315002441 ], [ 14.497615814208984, 8.268010139465332, 19.15913963317871 ], [ 22.09667205810547, 6.313858985900879, 22.134780883789062 ], [ 0.8903326988220215, 0.45140540599823, 13.277876853942871 ], [ 7.693974018096924, 4.359707832336426, 22.134780883789062 ], [ 15.293030738830566, 2.4055566787719727, 25.110422134399414 ], [ 8.075837135314941, 8.558694839477539, 23.917139053344727 ], [ 15.674893379211426, 6.604543685913086, 26.892780303955078 ], [ 16.470308303833008, 0.7420898079872131, 21.011518478393555 ], [ 23.273948669433594, 4.650392532348633, 18.035877227783203 ], [ 8.871252059936523, 2.6962411403656006, 18.035877227783203 ], [ 6.222925186157227, 1.174929141998291, 19.194149017333984 ], [ 19.83020782470703, 8.991534233093262, 25.075410842895508 ], [ 20.62562370300293, 3.129080295562744, 19.194149017333984 ], [ 5.4275102615356445, 7.037383079528809, 25.075410842895508 ], [ 13.026566505432129, 5.083231449127197, 16.218507766723633 ], [ 14.983413696289062, 4.687524795532227, 22.79387664794922 ], [ 22.582469940185547, 2.7333734035491943, 25.76951789855957 ], [ 7.384357452392578, 6.64167594909668, 19.818235397338867 ], [ 8.17977237701416, 0.7792221903800964, 13.936973571777344 ], [ 21.78705596923828, 8.595827102661133, 19.818235397338867 ], [ 19.138729095458984, 7.074515342712402, 20.97650909423828 ], [ 4.7360310554504395, 5.120363712310791, 20.97650909423828 ], [ 11.5396728515625, 9.028666496276855, 18.00086784362793 ], [ 12.335087776184082, 3.166212558746338, 23.9521484375 ], [ 19.93414306640625, 1.2120614051818848, 15.095246315002441 ], [ 12.716950416564941, 7.365199565887451, 25.734508514404297 ], [ 20.31600570678711, 5.411048412322998, 16.877605438232422 ], [ 27.119647979736328, 9.319351196289062, 25.734508514404297 ], [ 5.913308620452881, 3.456897020339966, 16.877605438232422 ], [ 13.512365341186523, 1.5027458667755127, 19.85324478149414 ], [ 13.937956809997559, 2.237269878387451, 26.92030143737793 ], [ 13.835728645324707, 2.1083340644836426, 27.926942825317383 ], [ 13.983438491821289, 3.1779797077178955, 26.528644561767578 ], [ 13.97092342376709, 0.2523494064807892, 26.46675682067871 ], [ 14.014175415039062, 1.1469459533691406, 26.094297409057617 ] ]
[ true, true, true ]
H3Al100NORh40
Al100H3NORh40
A100B40C3DE
[ "Al", "H", "N", "O", "Rh" ]
[ 0.6896551724137931, 0.020689655172413793, 0.006896551724137931, 0.006896551724137931, 0.27586206896551724 ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 7, 1, 1, 1, 8 ]
145
5
0
[ 0, 0, 0 ]
[ "ocp10k_96", "ocp100k_96", "ocp_all_96" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4959411022386990472940097
4959411022386990472940097660087998265089271628330836371432413745290625659980868172931153726329084111317151408028846098763803136580359046492327888550437114
2025-04-16T15:45:59
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-4.460821
[]
[]
null
null
null
null
null
null
null
null
null
CO_7189298988552094547018204
7189298988552094547018204100099392335645571244629464067590733386339471605058355743465174763286741686388519332248704342776059658212223244262587315758569476
5272022169533138115692092121061277898385056119213736833802209384648866915002539241388846890049005549177929037349766394499712182239455167351411515874384294
[ [ 9.935343742370605, 0, 0 ], [ 0, 9.367132186889648, 0 ], [ 0, 0, 39.74137496948242 ] ]
[ [ 0, 0, 15.730960845947266 ], [ 0, 0, 19.042741775512695 ], [ 1.655890703201294, 2.341783046722412, 14.07507038116455 ], [ 1.655890703201294, 2.341783046722412, 17.386852264404297 ], [ 0, 0, 22.354524612426758 ], [ 0, 4.683566093444824, 25.666305541992188 ], [ 1.655890703201294, 2.341783046722412, 20.698633193969727 ], [ 1.655890703201294, 2.341783046722412, 24.010414123535156 ], [ 0, 4.683566093444824, 15.730960845947266 ], [ 0, 4.683566093444824, 19.042741775512695 ], [ 1.655890703201294, 7.025349140167236, 14.07507038116455 ], [ 1.655890703201294, 7.025349140167236, 17.386852264404297 ], [ 0, 4.683566093444824, 22.354524612426758 ], [ 0, 0, 25.666305541992188 ], [ 1.655890703201294, 7.025349140167236, 20.698633193969727 ], [ 1.655890703201294, 7.025349140167236, 24.010414123535156 ], [ 3.311781167984009, 0, 15.730960845947266 ], [ 3.311781167984009, 0, 19.042741775512695 ], [ 4.967671871185303, 2.341783046722412, 14.07507038116455 ], [ 4.967671871185303, 2.341783046722412, 17.386852264404297 ], [ 3.311781167984009, 0, 22.354524612426758 ], [ 3.311781167984009, 4.683566093444824, 25.666305541992188 ], [ 4.967671871185303, 2.341783046722412, 20.698633193969727 ], [ 4.967671871185303, 2.341783046722412, 24.010414123535156 ], [ 3.311781167984009, 4.683566093444824, 15.730960845947266 ], [ 3.311781167984009, 4.683566093444824, 19.042741775512695 ], [ 4.967671871185303, 7.025349140167236, 14.07507038116455 ], [ 4.967671871185303, 7.025349140167236, 17.386852264404297 ], [ 3.311781167984009, 4.683566093444824, 22.354524612426758 ], [ 3.311781167984009, 0, 25.666305541992188 ], [ 4.967671871185303, 7.025349140167236, 20.698633193969727 ], [ 4.967671871185303, 7.025349140167236, 24.010414123535156 ], [ 6.623562812805176, 0, 15.730960845947266 ], [ 6.623562812805176, 0, 19.042741775512695 ], [ 8.27945327758789, 2.341783046722412, 14.07507038116455 ], [ 8.27945327758789, 2.341783046722412, 17.386852264404297 ], [ 6.623562812805176, 0, 22.354524612426758 ], [ 6.623562812805176, 4.683566093444824, 25.666305541992188 ], [ 8.27945327758789, 2.341783046722412, 20.698633193969727 ], [ 8.27945327758789, 2.341783046722412, 24.010414123535156 ], [ 6.623562812805176, 4.683566093444824, 15.730960845947266 ], [ 6.623562812805176, 4.683566093444824, 19.042741775512695 ], [ 8.27945327758789, 7.025349140167236, 14.07507038116455 ], [ 8.27945327758789, 7.025349140167236, 17.386852264404297 ], [ 6.623562812805176, 4.683566093444824, 22.354524612426758 ], [ 6.623562812805176, 0, 25.666305541992188 ], [ 8.27945327758789, 7.025349140167236, 20.698633193969727 ], [ 8.27945327758789, 7.025349140167236, 24.010414123535156 ], [ 7.451508045196533, 6.904795169830322, 26.323760986328125 ], [ 7.451508045196533, 7.78236722946167, 27.564836502075195 ], [ 7.451508045196533, 7.164584159851074, 28.438474655151367 ], [ 6.577849864959717, 8.40012264251709, 27.564815521240234 ], [ 8.325165748596191, 8.40012264251709, 27.564815521240234 ] ]
[ true, true, true ]
C2H3Sc48
C2H3Sc48
A48B3C2
[ "C", "H", "Sc" ]
[ 0.03773584905660377, 0.05660377358490566, 0.9056603773584906 ]
[ 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 6, 6, 1, 1, 1 ]
53
3
0
[ 0, 0, 0 ]
[ "ocp10k_26999", "ocp10k_51942", "ocp100k_141942", "ocp100k_116999", "ocp_all_502270", "ocp_all_477327" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4963591187131026161172435
4963591187131026161172435510659683862655948698246806701376486493354576519086717289710626630801436537471310829984184631286092521376272792313292472754152755
2025-04-16T18:07:29
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
0.325025
[]
[]
null
null
null
null
null
null
null
null
null
CO_1961565254824971953232083
196156525482497195323208304866159557786716728008302505869031212613625824810428811391151925488347458749167882220999003751639745483146846010202388501308767
1379997366469533964334041025637301069966496374959536728849706086008436542202329287072748711026925775225109256423437929755800128817669794620167008614672817
[ [ 10.206427574157715, 0, 0 ], [ -2.5516068935394287, 9.110114097595215, -1.4731708765029907 ], [ 0, 0, 29.463417053222656 ] ]
[ [ -2.4737790482731725e-8, 2.8360800743103027, 18.049846649169922 ], [ -2.3487789491127842e-8, 7.39113712310791, 15.103504180908203 ], [ 2.5516068935394287, 7.39113712310791, 16.576675415039062 ], [ 2.5516068935394287, 2.8360800743103027, 16.576675415039062 ], [ -2.4737790482731725e-8, 2.8360800743103027, 15.103504180908203 ], [ -2.3487789491127842e-8, 7.39113712310791, 12.1571626663208 ], [ 2.5516068935394287, 7.39113712310791, 13.630332946777344 ], [ 2.5516068935394287, 2.8360800743103027, 13.630332946777344 ], [ -2.4737790482731725e-8, 2.8360800743103027, 12.1571626663208 ], [ -2.3487789491127842e-8, 7.39113712310791, 9.210820198059082 ], [ 2.5516068935394287, 7.39113712310791, 10.683991432189941 ], [ 2.5516068935394287, 2.8360800743103027, 10.683991432189941 ], [ 5.103213787078857, 2.8360800743103027, 18.049846649169922 ], [ 5.103213787078857, 7.39113712310791, 15.103504180908203 ], [ 7.654820442199707, 7.39113712310791, 16.576675415039062 ], [ 7.654820442199707, 2.8360800743103027, 16.576675415039062 ], [ 5.103213787078857, 2.8360800743103027, 15.103504180908203 ], [ 5.103213787078857, 7.39113712310791, 12.1571626663208 ], [ 7.654820442199707, 7.39113712310791, 13.630332946777344 ], [ 7.654820442199707, 2.8360800743103027, 13.630332946777344 ], [ 5.103213787078857, 2.8360800743103027, 12.1571626663208 ], [ 5.103213787078857, 7.39113712310791, 9.210820198059082 ], [ 7.654820442199707, 7.39113712310791, 10.683991432189941 ], [ 7.654820442199707, 2.8360800743103027, 10.683991432189941 ], [ 0.8505356311798096, 0.5585517287254333, 16.576675415039062 ], [ 0.8505356311798096, 5.113608360290527, 16.576675415039062 ], [ 3.4021425247192383, 5.113608360290527, 18.049846649169922 ], [ 3.4021425247192383, 0.5585517287254333, 18.049846649169922 ], [ 0.8505356311798096, 0.5585517287254333, 13.630332946777344 ], [ 0.8505356311798096, 5.113608360290527, 13.630332946777344 ], [ 3.4021425247192383, 5.113608360290527, 15.103504180908203 ], [ 3.4021425247192383, 0.5585517287254333, 15.103504180908203 ], [ 0.8505356311798096, 0.5585517287254333, 10.683991432189941 ], [ 0.8505356311798096, 5.113608360290527, 10.683991432189941 ], [ 3.4021425247192383, 5.113608360290527, 12.1571626663208 ], [ 3.4021425247192383, 0.5585517287254333, 12.1571626663208 ], [ 5.953749179840088, 0.5585517287254333, 16.576675415039062 ], [ 5.953749179840088, 5.113608360290527, 16.576675415039062 ], [ 8.505355834960938, 5.113608360290527, 18.049846649169922 ], [ 8.505355834960938, 0.5585517287254333, 18.049846649169922 ], [ 5.953749179840088, 0.5585517287254333, 13.630332946777344 ], [ 5.953749179840088, 5.113608360290527, 13.630332946777344 ], [ 8.505355834960938, 5.113608360290527, 15.103504180908203 ], [ 8.505355834960938, 0.5585517287254333, 15.103504180908203 ], [ 5.953749179840088, 0.5585517287254333, 10.683991432189941 ], [ 5.953749179840088, 5.113608360290527, 10.683991432189941 ], [ 8.505355834960938, 5.113608360290527, 12.1571626663208 ], [ 8.505355834960938, 0.5585517287254333, 12.1571626663208 ], [ 1.2612838745117188, 0.5585517287254333, 18.64630889892578 ], [ 1.4501111507415771, 0.5585517287254333, 19.59775161743164 ] ]
[ true, true, true ]
HAg24OZn24
Ag24HOZn24
A24B24CD
[ "Ag", "H", "O", "Zn" ]
[ 0.48, 0.02, 0.02, 0.48 ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 8, 1 ]
50
4
0
[ 0, 0, 0 ]
[ "ocp10k_10984", "ocp10k_35927", "ocp100k_125927", "ocp100k_100984", "ocp_all_486255", "ocp_all_461312" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4968428708093453139953978
496842870809345313995397826414696545224406935480198195516085018259722527905469301140966186230995996468189493995893503776695983920521352275761823684461632
2025-04-16T18:32:22
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.75634
[]
[]
null
null
null
null
null
null
null
null
null
CO_8822155960413542605674655
882215596041354260567465513185993560275792445363181408374670888222732240197019490466886530504816472872586431257910541149733625872703009921577636287324266
2197062445423363788858821583122667157739054248093252155409393824425967577202893452331966074838192936785687740013027291290242608816199014555889969447428691
[ [ 12.957209587097168, 0, 0 ], [ 6.478604793548584, 14.43656063079834, -1.2030466794967651 ], [ 0, 0, 34.88835525512695 ] ]
[ [ 6.478604793548584, 7.106382846832275, 16.581560134887695 ], [ 6.478604793548584, 1.0911493301391602, 14.175466537475586 ], [ 3.239302396774292, 5.903336048126221, 19.589176177978516 ], [ 6.478604793548584, 2.895719528198242, 18.38612937927246 ], [ 3.239302396774292, 4.098766326904297, 15.37851333618164 ], [ 3.239302396774292, 1.6926727294921875, 21.393747329711914 ], [ 9.717906951904297, 14.324663162231445, 15.980036735534668 ], [ 9.717906951904297, 8.309430122375488, 13.573943138122559 ], [ 6.478604793548584, 13.12161636352539, 18.987653732299805 ], [ 9.717906951904297, 10.113999366760254, 17.78460693359375 ], [ 6.478604793548584, 11.317046165466309, 14.776989936828613 ], [ 6.478604793548584, 8.910953521728516, 20.79222297668457 ], [ 12.957209587097168, 7.106382846832275, 16.581560134887695 ], [ 12.957209587097168, 1.0911493301391602, 14.175466537475586 ], [ 9.717906951904297, 5.903336048126221, 19.589176177978516 ], [ 12.957209587097168, 2.895719528198242, 18.38612937927246 ], [ 9.717906951904297, 4.098766326904297, 15.37851333618164 ], [ 9.717906951904297, 1.6926727294921875, 21.393747329711914 ], [ 16.19651222229004, 14.324663162231445, 15.980036735534668 ], [ 16.19651222229004, 8.309430122375488, 13.573943138122559 ], [ 12.957209587097168, 13.12161636352539, 18.987653732299805 ], [ 16.19651222229004, 10.113999366760254, 17.78460693359375 ], [ 12.957209587097168, 11.317046165466309, 14.776989936828613 ], [ 12.957209587097168, 8.910953521728516, 20.79222297668457 ], [ 8.09825611114502, 3.798004388809204, 20.49146270751953 ], [ 4.858953475952148, 5.00105094909668, 17.483844757080078 ], [ 8.09825611114502, 6.204097747802734, 14.476228713989258 ], [ 4.858953952789307, 6.204097747802734, 14.476228713989258 ], [ 4.858953475952148, 3.798004388809204, 20.49146270751953 ], [ 8.09825611114502, 5.00105094909668, 17.483844757080078 ], [ 4.858953475952148, 3.1964809894561768, 13.273181915283203 ], [ 4.858953952789307, 0.7903876900672913, 19.288415908813477 ], [ 1.619651198387146, 1.9934344291687012, 16.280797958374023 ], [ 4.858953475952148, 1.9934344291687012, 16.280797958374023 ], [ 1.619651198387146, 3.1964809894561768, 13.273181915283203 ], [ 1.6196513175964355, 0.7903876900672913, 19.288415908813477 ], [ 11.33755874633789, 11.016284942626953, 19.889938354492188 ], [ 8.09825611114502, 12.219331741333008, 16.882322311401367 ], [ 11.33755874633789, 13.422378540039062, 13.87470531463623 ], [ 8.09825611114502, 13.422378540039062, 13.87470531463623 ], [ 8.09825611114502, 11.016284942626953, 19.889938354492188 ], [ 11.33755874633789, 12.219331741333008, 16.882322311401367 ], [ 8.09825611114502, 10.414761543273926, 12.671658515930176 ], [ 8.09825611114502, 8.008667945861816, 18.686891555786133 ], [ 4.858953475952148, 9.211714744567871, 15.679275512695312 ], [ 8.09825611114502, 9.211714744567871, 15.679275512695312 ], [ 4.858953475952148, 10.414761543273926, 12.671658515930176 ], [ 4.858953952789307, 8.008667945861816, 18.686891555786133 ], [ 14.576861381530762, 3.798004388809204, 20.49146270751953 ], [ 11.33755874633789, 5.00105094909668, 17.483844757080078 ], [ 14.576861381530762, 6.204097747802734, 14.476228713989258 ], [ 11.33755874633789, 6.204097747802734, 14.476228713989258 ], [ 11.33755874633789, 3.798004388809204, 20.49146270751953 ], [ 14.576861381530762, 5.00105094909668, 17.483844757080078 ], [ 11.33755874633789, 3.1964809894561768, 13.273181915283203 ], [ 11.33755874633789, 0.7903876900672913, 19.288415908813477 ], [ 8.09825611114502, 1.9934344291687012, 16.280797958374023 ], [ 11.33755874633789, 1.9934344291687012, 16.280797958374023 ], [ 8.09825611114502, 3.1964809894561768, 13.273181915283203 ], [ 8.09825611114502, 0.7903876900672913, 19.288415908813477 ], [ 17.816164016723633, 11.016284942626953, 19.889938354492188 ], [ 14.576861381530762, 12.219331741333008, 16.882322311401367 ], [ 17.816164016723633, 13.422378540039062, 13.87470531463623 ], [ 14.576861381530762, 13.422378540039062, 13.87470531463623 ], [ 14.576861381530762, 11.016284942626953, 19.889938354492188 ], [ 17.816164016723633, 12.219331741333008, 16.882322311401367 ], [ 14.576861381530762, 10.414761543273926, 12.671658515930176 ], [ 14.576861381530762, 8.008667945861816, 18.686891555786133 ], [ 11.33755874633789, 9.211714744567871, 15.679275512695312 ], [ 14.576861381530762, 9.211714744567871, 15.679275512695312 ], [ 11.33755874633789, 10.414761543273926, 12.671658515930176 ], [ 11.33755874633789, 8.008667945861816, 18.686891555786133 ], [ 3.239302396774292, 2.895719528198242, 18.38612937927246 ], [ 6.478604793548584, 4.098766326904297, 15.37851333618164 ], [ 6.478604793548584, 1.6926727294921875, 21.393747329711914 ], [ 3.239302396774292, 7.106382846832275, 16.581560134887695 ], [ 3.239302396774292, 1.0911493301391602, 14.175466537475586 ], [ 6.478604793548584, 5.903336048126221, 19.589176177978516 ], [ 6.478604793548584, 10.113999366760254, 17.78460693359375 ], [ 9.717906951904297, 11.317046165466309, 14.776989936828613 ], [ 9.717906951904297, 8.910953521728516, 20.79222297668457 ], [ 6.478604793548584, 14.324663162231445, 15.980036735534668 ], [ 6.478604793548584, 8.309430122375488, 13.573943138122559 ], [ 9.717906951904297, 13.12161636352539, 18.987653732299805 ], [ 9.717906951904297, 2.895719528198242, 18.38612937927246 ], [ 12.957209587097168, 4.098766326904297, 15.37851333618164 ], [ 12.957209587097168, 1.6926727294921875, 21.393747329711914 ], [ 9.717906951904297, 7.106382846832275, 16.581560134887695 ], [ 9.717906951904297, 1.0911493301391602, 14.175466537475586 ], [ 12.957209587097168, 5.903336048126221, 19.589176177978516 ], [ 12.957209587097168, 10.113999366760254, 17.78460693359375 ], [ 16.19651222229004, 11.317046165466309, 14.776989936828613 ], [ 16.19651222229004, 8.910953521728516, 20.79222297668457 ], [ 12.957209587097168, 14.324663162231445, 15.980036735534668 ], [ 12.957209587097168, 8.309430122375488, 13.573943138122559 ], [ 16.19651222229004, 13.12161636352539, 18.987653732299805 ], [ 9.717906951904297, 4.386401176452637, 23.740108489990234 ], [ 9.717906951904297, 3.7876436710357666, 22.343008041381836 ], [ 9.717906951904297, 3.599644899368286, 24.465309143066406 ], [ 8.844249725341797, 4.990513324737549, 23.869220733642578 ], [ 11.66934871673584, 5.73577356338501, 24.028501510620117 ], [ 10.877341270446777, 5.188119888305664, 23.911455154418945 ] ]
[ true, true, true ]
C2H3Mo24OTa48W24
C2H3Mo24OTa48W24
A48B24C24D3E2F
[ "C", "H", "Mo", "O", "Ta", "W" ]
[ 0.0196078431372549, 0.029411764705882353, 0.23529411764705882, 0.00980392156862745, 0.47058823529411764, 0.23529411764705882 ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 6, 6, 1, 1, 1, 8 ]
102
6
0
[ 0, 0, 0 ]
[ "ocp10k_18481", "ocp10k_43424", "ocp100k_133424", "ocp100k_108481", "ocp_all_493752", "ocp_all_468809" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007419815222109145546516
10074198152221091455465160084784352800280785460274435946020549887185194592229803360132040680737526197355601964280811571726581658427458548590153455604878442
2025-04-16T19:57:19
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.357064
[]
[]
null
null
null
null
null
null
null
null
null
CO_3872642283790901931346490
3872642283790901931346490707754720742412345216994375639781912132929664560176668187503258788992177435266844252197860119922380746770559671532869200633898929
9370514350805512666251750350448040964009695734155342783089732033625319768137779223002025604438227346086187493801237664535793283364911022418115831295937973
[ [ 13.914216995239258, 0, 0 ], [ 6.957108497619629, 12.73713207244873, 0 ], [ 0, 0, 34.78554153442383 ] ]
[ [ 6.957108497619629, 2.7756595611572266, 18.565162658691406 ], [ 3.4785540103912354, 2.7756595611572266, 22.043718338012695 ], [ 6.957108497619629, 2.7756595611572266, 11.608055114746094 ], [ 3.4785540103912354, 2.7756595611572266, 15.08660888671875 ], [ 10.435662269592285, 9.144225120544434, 18.565162658691406 ], [ 6.957108497619629, 9.144225120544434, 22.043718338012695 ], [ 10.435662269592285, 9.144225120544434, 11.608055114746094 ], [ 6.957108497619629, 9.144225120544434, 15.08660888671875 ], [ 13.914216995239258, 2.7756595611572266, 18.565162658691406 ], [ 10.435662269592285, 2.7756595611572266, 22.043718338012695 ], [ 13.914216995239258, 2.7756595611572266, 11.608055114746094 ], [ 10.435662269592285, 2.7756595611572266, 15.08660888671875 ], [ 17.392770767211914, 9.144225120544434, 18.565162658691406 ], [ 13.914216995239258, 9.144225120544434, 22.043718338012695 ], [ 17.392770767211914, 9.144225120544434, 11.608055114746094 ], [ 13.914216995239258, 9.144225120544434, 15.08660888671875 ], [ 8.696385383605957, 4.536464691162109, 23.782995223999023 ], [ 5.217831134796143, 4.536464691162109, 20.304439544677734 ], [ 5.217831134796143, 4.536464691162109, 23.782995223999023 ], [ 8.696385383605957, 4.536464691162109, 20.304439544677734 ], [ 6.957108497619629, 6.3306145668029785, 22.043718338012695 ], [ 3.4785542488098145, 6.3306145668029785, 18.565162658691406 ], [ 8.696385383605957, 4.536464691162109, 16.825885772705078 ], [ 5.217831134796143, 4.536464691162109, 13.347332000732422 ], [ 5.217831134796143, 4.536464691162109, 16.825885772705078 ], [ 8.696385383605957, 4.536464691162109, 13.347332000732422 ], [ 6.957108497619629, 6.3306145668029785, 15.08660888671875 ], [ 3.4785542488098145, 6.3306145668029785, 11.608055114746094 ], [ 12.174939155578613, 10.905030250549316, 23.782995223999023 ], [ 8.696385383605957, 10.905030250549316, 20.304439544677734 ], [ 8.696385383605957, 10.905030250549316, 23.782995223999023 ], [ 12.174939155578613, 10.905030250549316, 20.304439544677734 ], [ 10.435662269592285, 12.699180603027344, 22.043718338012695 ], [ 6.957108497619629, 12.699180603027344, 18.565162658691406 ], [ 12.174939155578613, 10.905030250549316, 16.825885772705078 ], [ 8.696385383605957, 10.905030250549316, 13.347332000732422 ], [ 8.696385383605957, 10.905030250549316, 16.825885772705078 ], [ 12.174939155578613, 10.905030250549316, 13.347332000732422 ], [ 10.435662269592285, 12.699180603027344, 15.08660888671875 ], [ 6.957108497619629, 12.699180603027344, 11.608055114746094 ], [ 15.653493881225586, 4.536464691162109, 23.782995223999023 ], [ 12.174939155578613, 4.536464691162109, 20.304439544677734 ], [ 12.174939155578613, 4.536464691162109, 23.782995223999023 ], [ 15.653493881225586, 4.536464691162109, 20.304439544677734 ], [ 13.914216995239258, 6.3306145668029785, 22.043718338012695 ], [ 10.435662269592285, 6.3306145668029785, 18.565162658691406 ], [ 15.653493881225586, 4.536464691162109, 16.825885772705078 ], [ 12.174939155578613, 4.536464691162109, 13.347332000732422 ], [ 12.174939155578613, 4.536464691162109, 16.825885772705078 ], [ 15.653493881225586, 4.536464691162109, 13.347332000732422 ], [ 13.914216995239258, 6.3306145668029785, 15.08660888671875 ], [ 10.435662269592285, 6.3306145668029785, 11.608055114746094 ], [ 19.132047653198242, 10.905030250549316, 23.782995223999023 ], [ 15.653493881225586, 10.905030250549316, 20.304439544677734 ], [ 15.653493881225586, 10.905030250549316, 23.782995223999023 ], [ 19.132047653198242, 10.905030250549316, 20.304439544677734 ], [ 17.392770767211914, 12.699180603027344, 22.043718338012695 ], [ 13.914216995239258, 12.699180603027344, 18.565162658691406 ], [ 19.132047653198242, 10.905030250549316, 16.825885772705078 ], [ 15.653493881225586, 10.905030250549316, 13.347332000732422 ], [ 15.653493881225586, 10.905030250549316, 16.825885772705078 ], [ 19.132047653198242, 10.905030250549316, 13.347332000732422 ], [ 17.392770767211914, 12.699180603027344, 15.08660888671875 ], [ 13.914216995239258, 12.699180603027344, 11.608055114746094 ], [ 6.957108497619629, 1.3759779930114746, 22.043718338012695 ], [ 3.4785540103912354, 1.3759779930114746, 18.565162658691406 ], [ 6.957108497619629, 1.3759779930114746, 15.08660888671875 ], [ 3.4785540103912354, 1.3759779930114746, 11.608055114746094 ], [ 10.435662269592285, 7.744543552398682, 22.043718338012695 ], [ 6.957108497619629, 7.744543552398682, 18.565162658691406 ], [ 10.435662269592285, 7.744543552398682, 15.08660888671875 ], [ 6.957108497619629, 7.744543552398682, 11.608055114746094 ], [ 13.914216995239258, 1.3759779930114746, 22.043718338012695 ], [ 10.435662269592285, 1.3759779930114746, 18.565162658691406 ], [ 13.914216995239258, 1.3759779930114746, 15.08660888671875 ], [ 10.435662269592285, 1.3759779930114746, 11.608055114746094 ], [ 17.392770767211914, 7.744543552398682, 22.043718338012695 ], [ 13.914216995239258, 7.744543552398682, 18.565162658691406 ], [ 17.392770767211914, 7.744543552398682, 15.08660888671875 ], [ 13.914216995239258, 7.744543552398682, 11.608055114746094 ], [ 3.4785542488098145, 1.9637490510940552, 23.958711624145508 ], [ 3.4785542488098145, 3.0853824615478516, 24.984546661376953 ], [ 2.604896306991577, 1.3601435422897339, 24.090173721313477 ], [ 4.352211952209473, 1.3601435422897339, 24.090173721313477 ], [ 3.4785542488098145, 2.6677167415618896, 25.969663619995117 ], [ 2.604896306991577, 3.688976764678955, 24.8530330657959 ], [ 4.352211952209473, 3.688976764678955, 24.8530330657959 ] ]
[ true, true, true ]
C2H5Hg16In48Sr16
C2H5Hg16In48Sr16
A48B16C16D5E2
[ "C", "H", "Hg", "In", "Sr" ]
[ 0.022988505747126436, 0.05747126436781609, 0.1839080459770115, 0.5517241379310345, 0.1839080459770115 ]
[ 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 6, 6, 1, 1, 1, 1, 1 ]
87
5
0
[ 0, 0, 0 ]
[ "ocp10k_8591", "ocp100k_8591", "ocp_all_8591" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007375553919029030210955
10073755539190290302109551255558431268198994756408632771363898364081099278324012920128745938836398940708720557057432882835083832777991505569959611073900205
2025-04-16T18:44:03
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-4.120379
[]
[]
null
null
null
null
null
null
null
null
null
CO_7995120450978737036356357
7995120450978737036356357785342327102707724847086515496583814293622633520206662871822142938437128791058837856458982878973313794908351996186405921713023633
13030561030133641678362014910561118627522673953006381432155544737670695490685196015180891097401430725105862856117011693550804113053614693768387226239822811
[ [ 8.526124000549316, 0, 0 ], [ 0, 9.679337501525879, 3.2264459133148193 ], [ 0, 0, 38.717350006103516 ] ]
[ [ 0, 6.452891826629639, 18.820934295654297 ], [ 0, 3.2264459133148193, 15.594488143920898 ], [ 0, 0, 18.820934295654297 ], [ 2.131531000137329, 6.452891826629639, 15.594488143920898 ], [ 2.131531000137329, 3.2264459133148193, 18.820934295654297 ], [ 2.131531000137329, 0, 15.594489097595215 ], [ 0, 6.452891826629639, 25.273826599121094 ], [ 0, 3.2264459133148193, 22.047380447387695 ], [ 0, 0, 25.273826599121094 ], [ 2.131531000137329, 6.452891826629639, 22.047380447387695 ], [ 2.131531000137329, 3.2264459133148193, 25.273826599121094 ], [ 2.131531000137329, 0, 22.047380447387695 ], [ 4.263062000274658, 6.452891826629639, 18.820934295654297 ], [ 4.263062000274658, 3.2264459133148193, 15.594488143920898 ], [ 4.263062000274658, 0, 18.820934295654297 ], [ 6.394592761993408, 6.452891826629639, 15.594488143920898 ], [ 6.394592761993408, 3.2264459133148193, 18.820934295654297 ], [ 6.394592761993408, 0, 15.594489097595215 ], [ 4.263062000274658, 6.452891826629639, 25.273826599121094 ], [ 4.263062000274658, 3.2264459133148193, 22.047380447387695 ], [ 4.263062000274658, 0, 25.273826599121094 ], [ 6.394592761993408, 6.452891826629639, 22.047380447387695 ], [ 6.394592761993408, 3.2264459133148193, 25.273826599121094 ], [ 6.394592761993408, 0, 22.047380447387695 ], [ 2.131531000137329, 5.543759822845459, 26.264005661010742 ], [ 2.131531000137329, 6.976840496063232, 26.770641326904297 ], [ 1.2578730583190918, 5.039353370666504, 26.620651245117188 ], [ 3.0051889419555664, 5.039353370666504, 26.620651245117188 ], [ 2.131531000137329, 6.976840496063232, 27.84064292907715 ], [ 1.2578730583190918, 7.481216907501221, 26.41395378112793 ], [ 3.0051889419555664, 7.481216907501221, 26.41395378112793 ] ]
[ true, true, true ]
C2H5Ca24
C2Ca24H5
A24B5C2
[ "C", "Ca", "H" ]
[ 0.06451612903225806, 0.7741935483870968, 0.16129032258064516 ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 6, 6, 1, 1, 1, 1, 1 ]
31
3
0
[ 0, 0, 0 ]
[ "ocp10k_997", "ocp100k_997", "ocp_all_997" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007339573186936848333390
10073395731869368483333903983234087249886492829647818963035204800477889348786367882281774075822073422019070520004555284819280173776724271663609678445820350
2025-04-16T16:29:31
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-4.565977
[]
[]
null
null
null
null
null
null
null
null
null
CO_1251575080419123041585636
12515750804191230415856361974969776809100963472116149890963086496350587251543272570997245607032583628461749218685949703982137405537385129350386334202506255
5430564999965074350021439095514148261519820910474813700973558680236559410551746050045258674343356025994309174201759603905598615377400512005744016452833886
[ [ 12.062417984008789, 0, 3.720581293106079 ], [ -2.6628987789154053, 8.388021469116211, -0.16885603964328766 ], [ 0, 0, 35.208736419677734 ] ]
[ [ 4.04033088684082, 1.2284109592437744, 20.10357666015625 ], [ 2.708881139755249, 5.422421932220459, 15.618056297302246 ], [ 2.2810721397399902, 5.134504318237305, 11.364745140075684 ], [ 3.6125214099884033, 0.9404933452606201, 15.850265502929688 ], [ -1.3774319887161255, 7.159610748291016, 12.518930435180664 ], [ -0.04598253220319748, 2.965599775314331, 17.00444984436035 ], [ 0.3818266689777374, 3.2535173892974854, 12.45557689666748 ], [ -0.9496227502822876, 7.44752836227417, 16.772241592407227 ], [ 10.071539878845215, 1.2284109592437744, 21.9638671875 ], [ 8.740090370178223, 5.422421932220459, 17.47834587097168 ], [ 8.312281608581543, 5.134504318237305, 13.225035667419434 ], [ 9.643731117248535, 0.9404933452606201, 17.710556030273438 ], [ 4.653777122497559, 7.159610748291016, 14.379220962524414 ], [ 5.985226631164551, 2.965599775314331, 18.8647403717041 ], [ 6.413035869598389, 3.2535173892974854, 14.31586742401123 ], [ 5.0815863609313965, 7.44752836227417, 18.632532119750977 ], [ 3.8391456604003906, 3.282932996749878, 14.71243667602539 ], [ 2.5076961517333984, 7.476943492889404, 19.02910041809082 ], [ 2.1591122150421143, 4.097875118255615, 17.803544998168945 ], [ 0.8276628255844116, 8.291886329650879, 13.318025588989258 ], [ -1.1762468814849854, 5.105088710784912, 17.910070419311523 ], [ 0.15520253777503967, 0.9110778570175171, 13.593405723571777 ], [ 0.5037865042686462, 4.290146350860596, 14.818960189819336 ], [ 1.8352359533309937, 0.09613561630249023, 19.304481506347656 ], [ 9.870354652404785, 3.282932996749878, 16.57272720336914 ], [ 8.538905143737793, 7.476943492889404, 20.88939094543457 ], [ 8.190321922302246, 4.097875118255615, 19.663837432861328 ], [ 6.858871936798096, 8.291886329650879, 15.178316116333008 ], [ 4.854962348937988, 5.105088710784912, 19.770360946655273 ], [ 6.1864118576049805, 0.9110778570175171, 15.453696250915527 ], [ 6.5349955558776855, 4.290146350860596, 16.679250717163086 ], [ 7.866445064544678, 0.09613561630249023, 21.164772033691406 ], [ 2.698575496673584, 2.9673919677734375, 12.207634925842285 ], [ 1.3671259880065918, 7.161402702331543, 16.52429962158203 ], [ 2.7123208045959473, 6.263581275939941, 13.410435676574707 ], [ 4.0437703132629395, 2.069570302963257, 17.89595603942871 ], [ -0.035676561295986176, 5.420629501342773, 11.612687110900879 ], [ 1.295772910118103, 1.2266188859939575, 16.098207473754883 ], [ -0.04942207410931587, 2.1244404315948486, 10.409886360168457 ], [ -1.3808715343475342, 6.318451404571533, 14.726551055908203 ], [ 8.729784965515137, 2.9673919677734375, 14.067926406860352 ], [ 7.398334980010986, 7.161402702331543, 18.38459014892578 ], [ 8.7435302734375, 6.263581275939941, 15.270726203918457 ], [ 10.074979782104492, 2.069570302963257, 19.75624656677246 ], [ 5.995532512664795, 5.420629501342773, 13.472977638244629 ], [ 7.326982021331787, 1.2266188859939575, 17.958498001098633 ], [ 5.981787204742432, 2.1244404315948486, 12.270176887512207 ], [ 4.6503376960754395, 6.318451404571533, 16.586841583251953 ], [ 0.3026646673679352, 3.8719935417175293, 18.84382438659668 ], [ 0.2426777482032776, 4.626553535461426, 19.6000919342041 ], [ -0.5908472537994385, 3.2834362983703613, 18.85552215576172 ], [ 1.1468459367752075, 3.2426505088806152, 19.034048080444336 ], [ 0.41198867559432983, 4.335362434387207, 17.885578155517578 ] ]
[ true, true, true ]
CH4As16Fe16Te16
As16CFe16H4Te16
A16B16C16D4E
[ "As", "C", "Fe", "H", "Te" ]
[ 0.3018867924528302, 0.018867924528301886, 0.3018867924528302, 0.07547169811320754, 0.3018867924528302 ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 6, 1, 1, 1, 1 ]
53
5
0
[ 0, 0, 0 ]
[ "ocp10k_15139", "ocp10k_40082", "ocp100k_105139", "ocp100k_130082", "ocp_all_490410", "ocp_all_465467" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007583756378801614574083
10075837563788016145740834105735251204124512316834716248402926006811169809028616347265529910394190436141286900798470391276451096092251829799822894996074294
2025-04-17T18:26:41
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-1.765847
[]
[]
null
null
null
null
null
null
null
null
null
CO_6713966329242235174235524
6713966329242235174235524702951008353983383370071356906837344090439658874892919766307145365311467412397672690449957099423576678671510031830700057726464375
4970736013142953157140876340450813498408319949809913894630713876297893086402744660250954384434122760567041554840724183331737680238935267423551955307684381
[ [ 11.855547904968262, 0, 2.1928961277008057 ], [ 5.627875804901123, 10.992424964904785, 0.5825142860412598 ], [ 0, 0, 31.008739471435547 ] ]
[ [ 0.8207318782806396, 1.6030620336532593, 18.81939697265625 ], [ 3.9864120483398438, 7.786301136016846, 17.209014892578125 ], [ 2.7553141117095947, 5.381708145141602, 16.112565994262695 ], [ 5.217509746551514, 10.19089412689209, 18.305461883544922 ], [ 11.497026443481445, 10.877921104431152, 17.50027084350586 ], [ 8.331345558166504, 4.694681644439697, 19.110652923583984 ], [ 7.100247859954834, 2.290088653564453, 18.014205932617188 ], [ 9.562443733215332, 7.099274635314941, 20.207101821899414 ], [ 1.5242164134979248, 2.9771151542663574, 15.016118049621582 ], [ 4.689896583557129, 9.160354614257812, 13.405736923217773 ], [ 3.45879864692688, 6.755761623382568, 12.309288024902344 ], [ 0.29311850666999817, 0.5725221037864685, 13.919670104980469 ], [ 6.572634696960449, 1.2595486640930176, 13.114479064941406 ], [ 9.034830093383789, 6.068734645843506, 15.30737590789795 ], [ 7.803732395172119, 3.664141893386841, 14.210927963256836 ], [ 10.265928268432617, 8.47332763671875, 16.403823852539062 ], [ 1.5488537549972534, 0.5799468159675598, 16.36953353881836 ], [ 4.011049747467041, 5.389132976531982, 18.562429428100586 ], [ 5.14102840423584, 0.9086108207702637, 19.36762046813965 ], [ 8.306708335876465, 7.091850280761719, 17.757238388061523 ], [ 11.521663665771484, 8.480752944946289, 18.853687286376953 ], [ 8.35598373413086, 2.297513246536255, 20.464069366455078 ], [ 15.113838195800781, 8.809416770935059, 21.851774215698242 ], [ 12.651641845703125, 4.000230312347412, 19.658878326416016 ], [ 2.252338409423828, 1.9539999961853027, 12.566255569458008 ], [ 4.714533805847168, 6.763185977935791, 14.759151458740234 ], [ 5.844512939453125, 2.2826640605926514, 15.564342498779297 ], [ 9.01019287109375, 8.465903282165527, 13.953960418701172 ], [ 12.22514820098877, 9.854805946350098, 15.050408363342285 ], [ 9.059468269348145, 3.6715664863586426, 16.660791397094727 ], [ 15.817322731018066, 10.183469772338867, 18.04849624633789 ], [ 13.35512638092041, 5.374283790588379, 15.855599403381348 ], [ 3.570357322692871, 2.5798697471618652, 17.465980529785156 ], [ 6.032553195953369, 7.3890557289123535, 19.658878326416016 ], [ 8.747400283813477, 9.901113510131836, 18.853687286376953 ], [ 6.285204887390137, 5.0919270515441895, 16.660791397094727 ], [ 13.543167114257812, 10.48067569732666, 19.95013427734375 ], [ 11.080971717834473, 5.671489238739014, 17.757238388061523 ], [ 13.092334747314453, 6.809493541717529, 20.755325317382812 ], [ 10.630138397216797, 2.000307559967041, 18.562429428100586 ], [ 4.273841857910156, 3.953922986984253, 13.662703514099121 ], [ 6.736037731170654, 8.76310920715332, 15.855599403381348 ], [ 3.8230092525482178, 0.2827410101890564, 14.467894554138184 ], [ 6.988689422607422, 6.465980529785156, 12.857512474060059 ], [ 8.618775367736816, 0.8623033165931702, 15.564342498779297 ], [ 11.784456253051758, 7.0455427169799805, 13.953960418701172 ], [ 13.795819282531738, 8.183547019958496, 16.95204734802246 ], [ 11.333622932434082, 3.3743605613708496, 14.759151458740234 ], [ 9.715590476989746, 4.6506242752075195, 20.1379451751709 ], [ 9.957694053649902, 3.123032569885254, 20.79410743713379 ], [ 9.535923957824707, 3.697410821914673, 20.136003494262695 ] ]
[ true, true, true ]
H2Al16Ge16OY16
Al16Ge16H2OY16
A16B16C16D2E
[ "Al", "Ge", "H", "O", "Y" ]
[ 0.3137254901960784, 0.3137254901960784, 0.0392156862745098, 0.0196078431372549, 0.3137254901960784 ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 1, 1, 8 ]
51
5
0
[ 0, 0, 0 ]
[ "ocp10k_4184", "ocp100k_4184", "ocp_all_4184" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007513307968167908925021
10075133079681679089250212234884278168853935356319446790675345595217129643558076555210970998034217516068850453688326546403210452343864595405114830221382199
2025-04-16T21:51:00
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
1.226332
[]
[]
null
null
null
null
null
null
null
null
null
CO_3702988276547317701456129
3702988276547317701456129505384190470357643320983477521015151882374514253579451001956948821217682674185237824216910211347264380296095771544121461220775856
2392025000098340069760556812635957217176531288614295884034959443941744471720946106438389430818222381150760673072162746213511758974030547698899803165189065
[ [ 13.004289627075195, 0, 0 ], [ 0, 13.793131828308105, 4.597710609436035 ], [ 0, 0, 36.78168487548828 ] ]
[ [ 0.8313154578208923, 10.318618774414062, 19.412555694580078 ], [ 0.8313154578208923, 5.720908164978027, 24.01026725769043 ], [ 0.8313154578208923, 1.1231976747512817, 19.412555694580078 ], [ 4.082387924194336, 5.7733683586120605, 17.11370086669922 ], [ 4.082387924194336, 1.1756577491760254, 21.711410522460938 ], [ 4.082387924194336, 10.371078491210938, 21.711410522460938 ], [ 5.6708292961120605, 11.494277000427246, 25.185924530029297 ], [ 5.6708292961120605, 6.896565914154053, 20.588214874267578 ], [ 5.6708292961120605, 2.2988553047180176, 15.990503311157227 ], [ 2.4197568893432617, 9.19542121887207, 25.133464813232422 ], [ 2.4197568893432617, 4.597710609436035, 20.53575325012207 ], [ 2.4197568893432617, 0, 15.938042640686035 ], [ 4.082387924194336, 9.19542121887207, 18.289358139038086 ], [ 4.082387924194336, 4.597710609436035, 22.887069702148438 ], [ 4.082387924194336, 0, 18.289358139038086 ], [ 0.8313154578208923, 6.896565914154053, 18.23689842224121 ], [ 0.8313154578208923, 2.2988553047180176, 22.834609985351562 ], [ 0.8313154578208923, 11.494277000427246, 22.83460807800293 ], [ 2.4197568893432617, 12.617474555969238, 26.30912208557129 ], [ 2.4197568893432617, 8.019763946533203, 21.711410522460938 ], [ 2.4197568893432617, 3.422053098678589, 17.11370086669922 ], [ 5.6708292961120605, 8.072223663330078, 24.01026725769043 ], [ 5.6708292961120605, 3.474513053894043, 19.412555694580078 ], [ 5.6708292961120605, 12.669934272766113, 19.412555694580078 ], [ 7.333460330963135, 10.318618774414062, 19.412555694580078 ], [ 7.333460330963135, 5.720908164978027, 24.01026725769043 ], [ 7.333460330963135, 1.1231976747512817, 19.412555694580078 ], [ 10.584532737731934, 5.7733683586120605, 17.11370086669922 ], [ 10.584532737731934, 1.1756577491760254, 21.711410522460938 ], [ 10.584532737731934, 10.371078491210938, 21.711410522460938 ], [ 12.1729736328125, 11.494277000427246, 25.185924530029297 ], [ 12.1729736328125, 6.896565914154053, 20.588214874267578 ], [ 12.1729736328125, 2.2988553047180176, 15.990503311157227 ], [ 8.92190170288086, 9.19542121887207, 25.133464813232422 ], [ 8.92190170288086, 4.597710609436035, 20.53575325012207 ], [ 8.92190170288086, 0, 15.938042640686035 ], [ 10.584532737731934, 9.19542121887207, 18.289358139038086 ], [ 10.584532737731934, 4.597710609436035, 22.887069702148438 ], [ 10.584532737731934, 0, 18.289358139038086 ], [ 7.333460330963135, 6.896565914154053, 18.23689842224121 ], [ 7.333460330963135, 2.2988553047180176, 22.834609985351562 ], [ 7.333460330963135, 11.494277000427246, 22.83460807800293 ], [ 8.92190170288086, 12.617474555969238, 26.30912208557129 ], [ 8.92190170288086, 8.019763946533203, 21.711410522460938 ], [ 8.92190170288086, 3.422053098678589, 17.11370086669922 ], [ 12.1729736328125, 8.072223663330078, 24.01026725769043 ], [ 12.1729736328125, 3.474513053894043, 19.412555694580078 ], [ 12.1729736328125, 12.669934272766113, 19.412555694580078 ], [ 3.251072406768799, 6.896565914154053, 19.412555694580078 ], [ 3.251072406768799, 2.2988553047180176, 14.814845085144043 ], [ 3.251072406768799, 11.494277000427246, 24.01026725769043 ], [ 0, 9.19542121887207, 17.11370086669922 ], [ 0, 4.597710609436035, 21.711410522460938 ], [ 0, 0, 17.11370086669922 ], [ 3.251072406768799, 11.494277000427246, 19.412555694580078 ], [ 3.251072406768799, 6.896565914154053, 24.01026725769043 ], [ 3.251072406768799, 2.2988553047180176, 19.412555694580078 ], [ 0, 9.19542121887207, 21.711410522460938 ], [ 0, 4.597710609436035, 17.11370086669922 ], [ 0, 0, 21.71141242980957 ], [ 9.753216743469238, 6.896565914154053, 19.412555694580078 ], [ 9.753216743469238, 2.2988553047180176, 14.814845085144043 ], [ 9.753216743469238, 11.494277000427246, 24.01026725769043 ], [ 6.502144813537598, 9.19542121887207, 17.11370086669922 ], [ 6.502144813537598, 4.597710609436035, 21.711410522460938 ], [ 6.502144813537598, 0, 17.11370086669922 ], [ 9.753216743469238, 11.494277000427246, 19.412555694580078 ], [ 9.753216743469238, 6.896565914154053, 24.01026725769043 ], [ 9.753216743469238, 2.2988553047180176, 19.412555694580078 ], [ 6.502144813537598, 9.19542121887207, 21.711410522460938 ], [ 6.502144813537598, 4.597710609436035, 17.11370086669922 ], [ 6.502144813537598, 0, 21.71141242980957 ], [ 0.6129450798034668, 4.974531650543213, 26.003965377807617 ], [ 0.5412793755531311, 5.6562299728393555, 26.825580596923828 ], [ 0.5291399955749512, 2.618290424346924, 26.39537811279297 ], [ 0.5631529688835144, 3.574589252471924, 26.23651885986328 ] ]
[ true, true, true ]
CH2OOs24Te48
CH2OOs24Te48
A48B24C2DE
[ "C", "H", "O", "Os", "Te" ]
[ 0.013157894736842105, 0.02631578947368421, 0.013157894736842105, 0.3157894736842105, 0.631578947368421 ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 6, 1, 1, 8 ]
76
5
0
[ 0, 0, 0 ]
[ "ocp10k_29954", "ocp10k_54897", "ocp100k_144897", "ocp100k_119954", "ocp_all_480282", "ocp_all_505225" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007581828072980715519335
10075818280729807155193355169111103690102777081439847054917002299318441690792623311926142670943849452851162808806052132057698149647062340702733162367716779
2025-04-16T15:09:28
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.634584
[]
[]
null
null
null
null
null
null
null
null
null
CO_3384493180168560179175520
3384493180168560179175520430478592460774787610960143311268473876265518521990433961319513839875755809720444409060056039936963858682903817115874834957032833
12677066864848495501471840965271145443968417920513851067376445053075711784523455091936861394960419996664180568772942025001430080361669282082297185847180947
[ [ 15.365242958068848, 0, 0 ], [ 15.365242958068848, 15.44034194946289, -8.798579216003418 ], [ 0, 0, 53.31390380859375 ] ]
[ [ 20.684619903564453, 7.0089192390441895, 23.481590270996094 ], [ 13.001997947692871, 3.148833990097046, 30.124061584472656 ], [ 13.001997947692871, 10.86900520324707, 16.839120864868164 ], [ 20.684619903564453, 14.729090690612793, 10.196651458740234 ], [ 10.045866012573242, 8.43142318725586, 21.033735275268555 ], [ 17.728487014770508, 4.5713372230529785, 27.676204681396484 ], [ 17.728487014770508, 12.291508674621582, 14.391263961791992 ], [ 10.045866012573242, 0.7112516164779663, 34.31867599487305 ], [ 24.46344757080078, 10.39285945892334, 26.54412841796875 ], [ 16.780826568603516, 6.532773494720459, 15.41529655456543 ], [ 16.780826568603516, 14.252944946289062, 19.901657104492188 ], [ 9.09820556640625, 2.6726880073547363, 22.05776596069336 ], [ 21.632280349731445, 12.767654418945312, 22.45755958557129 ], [ 13.949658393859863, 8.90756893157959, 29.10002899169922 ], [ 13.949658393859863, 1.1873974800109863, 24.61366844177246 ], [ 6.2670369148254395, 5.047482967376709, 17.9711971282959 ], [ 9.09820556640625, 5.047482967376709, 26.856847763061523 ], [ 1.4155844449996948, 1.1873974800109863, 33.49931716918945 ], [ 16.780826568603516, 8.90756893157959, 20.214378356933594 ], [ 24.46344757080078, 12.767654418945312, 13.571907997131348 ], [ 21.632280349731445, 10.39285945892334, 17.658477783203125 ], [ 13.949658393859863, 6.532773494720459, 24.300947189331055 ], [ 29.31490135192871, 14.252944946289062, 11.016007423400879 ], [ 6.2670369148254395, 2.6726880073547363, 30.943416595458984 ], [ 13.001997947692871, 12.291508674621582, 23.276914596557617 ], [ 20.684619903564453, 8.43142318725586, 29.91938591003418 ], [ 5.3193769454956055, 0.7112516164779663, 25.43302345275879 ], [ 13.001997947692871, 4.5713372230529785, 18.79055404663086 ], [ 17.728487014770508, 10.86900520324707, 25.72477149963379 ], [ 10.045865058898926, 7.0089192390441895, 14.595940589904785 ], [ 25.411108016967773, 14.729090690612793, 19.08230209350586 ], [ 17.728487014770508, 3.148833990097046, 21.23841094970703 ], [ 16.08711814880371, 10.734663963317871, 28.855430603027344 ], [ 16.146448135375977, 12.253470420837402, 28.845121383666992 ], [ 16.202285766601562, 10.200990676879883, 29.775663375854492 ], [ 16.303380966186523, 12.788957595825195, 29.758098602294922 ], [ 16.031280517578125, 12.78714370727539, 27.924888610839844 ] ]
[ true, true, true ]
C2H3Cs32
C2Cs32H3
A32B3C2
[ "C", "Cs", "H" ]
[ 0.05405405405405406, 0.8648648648648649, 0.08108108108108109 ]
[ 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 6, 6, 1, 1, 1 ]
37
3
0
[ 0, 0, 0 ]
[ "ocp10k_34591", "ocp10k_59534", "ocp100k_124591", "ocp100k_149534", "ocp_all_484919", "ocp_all_509862" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007600341630044560488837
10076003416300445604888376559865486506262126458505929806953775393664509132856665616926669166676858380657772964760569532284688225050753617319435340822197070
2025-04-16T21:51:46
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-3.090785
[]
[]
null
null
null
null
null
null
null
null
null
CO_1587159013140286741440552
1587159013140286741440552668297492123144969375932655429091141227701155570304144929982311036277385176996618677176615791064361968838366111746437894608849491
11166155888464451875500590581154055829668102646342038560664738801572527925960502433890187676969058937428635416300134709287239157581746230805343856268068633
[ [ 8.617161750793457, 0, 0 ], [ 0, 8.617161750793457, 0 ], [ 0, 0, 28.723873138427734 ] ]
[ [ 0, 0, 12.207646369934082 ], [ 0, 0, 15.080033302307129 ], [ 0, 0, 17.952421188354492 ], [ 0, 2.872387170791626, 12.207646369934082 ], [ 0, 2.872387170791626, 15.080033302307129 ], [ 0, 2.872387170791626, 17.952421188354492 ], [ 0, 5.74477481842041, 12.207646369934082 ], [ 0, 5.74477481842041, 15.080033302307129 ], [ 0, 5.74477481842041, 17.952421188354492 ], [ 2.872387170791626, 0, 12.207646369934082 ], [ 2.872387170791626, 0, 15.080033302307129 ], [ 2.872387170791626, 0, 17.952421188354492 ], [ 2.872387170791626, 2.872387170791626, 12.207646369934082 ], [ 2.872387170791626, 2.872387170791626, 15.080033302307129 ], [ 2.872387170791626, 2.872387170791626, 17.952421188354492 ], [ 2.872387170791626, 5.74477481842041, 12.207646369934082 ], [ 2.872387170791626, 5.74477481842041, 15.080033302307129 ], [ 2.872387170791626, 5.74477481842041, 17.952421188354492 ], [ 5.74477481842041, 0, 12.207646369934082 ], [ 5.74477481842041, 0, 15.080033302307129 ], [ 5.74477481842041, 0, 17.952421188354492 ], [ 5.74477481842041, 2.872387170791626, 12.207646369934082 ], [ 5.74477481842041, 2.872387170791626, 15.080033302307129 ], [ 5.74477481842041, 2.872387170791626, 17.952421188354492 ], [ 5.74477481842041, 5.74477481842041, 12.207646369934082 ], [ 5.74477481842041, 5.74477481842041, 15.080033302307129 ], [ 5.74477481842041, 5.74477481842041, 17.952421188354492 ], [ 1.4361937046051025, 1.4361937046051025, 10.771451950073242 ], [ 1.4361937046051025, 1.4361937046051025, 13.643839836120605 ], [ 1.4361937046051025, 1.4361937046051025, 16.51622772216797 ], [ 1.4361937046051025, 4.3085808753967285, 10.771451950073242 ], [ 1.4361937046051025, 4.3085808753967285, 13.643839836120605 ], [ 1.4361937046051025, 4.3085808753967285, 16.51622772216797 ], [ 1.4361937046051025, 7.180968284606934, 10.771451950073242 ], [ 1.4361937046051025, 7.180968284606934, 13.643839836120605 ], [ 1.4361937046051025, 7.180968284606934, 16.51622772216797 ], [ 4.3085808753967285, 1.4361937046051025, 10.771451950073242 ], [ 4.3085808753967285, 1.4361937046051025, 13.643839836120605 ], [ 4.3085808753967285, 1.4361937046051025, 16.51622772216797 ], [ 4.3085808753967285, 4.3085808753967285, 10.771451950073242 ], [ 4.3085808753967285, 4.3085808753967285, 13.643839836120605 ], [ 4.3085808753967285, 4.3085808753967285, 16.51622772216797 ], [ 4.3085808753967285, 7.180968284606934, 10.771451950073242 ], [ 4.3085808753967285, 7.180968284606934, 13.643839836120605 ], [ 4.3085808753967285, 7.180968284606934, 16.51622772216797 ], [ 7.180968284606934, 1.4361937046051025, 10.771451950073242 ], [ 7.180968284606934, 1.4361937046051025, 13.643839836120605 ], [ 7.180968284606934, 1.4361937046051025, 16.51622772216797 ], [ 7.180968284606934, 4.3085808753967285, 10.771451950073242 ], [ 7.180968284606934, 4.3085808753967285, 13.643839836120605 ], [ 7.180968284606934, 4.3085808753967285, 16.51622772216797 ], [ 7.180968284606934, 7.180968284606934, 10.771451950073242 ], [ 7.180968284606934, 7.180968284606934, 13.643839836120605 ], [ 7.180968284606934, 7.180968284606934, 16.51622772216797 ], [ 1.4361937046051025, 1.4361937046051025, 19.85622787475586 ], [ 1.4361937046051025, 0.42738038301467896, 20.212871551513672 ], [ 0.5625357627868652, 1.9406002759933472, 20.212871551513672 ], [ 2.30985164642334, 1.9406002759933472, 20.212871551513672 ], [ 1.4361937046051025, 1.4361937046051025, 18.436227798461914 ] ]
[ true, true, true ]
CH3Al27Co27O
Al27CCo27H3O
A27B27C3DE
[ "Al", "C", "Co", "H", "O" ]
[ 0.4576271186440678, 0.01694915254237288, 0.4576271186440678, 0.05084745762711865, 0.01694915254237288 ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 6, 1, 1, 1, 8 ]
59
5
0
[ 0, 0, 0 ]
[ "ocp10k_13391", "ocp10k_38334", "ocp100k_103391", "ocp100k_128334", "ocp_all_488662", "ocp_all_463719" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007626805131081502902457
10076268051310815029024571604339144606881360322613600515619457904377178059233933288032909933293046463403690971572074128583247264471927135644410783445842238
2025-04-16T20:58:52
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.036299
[]
[]
null
null
null
null
null
null
null
null
null
CO_9260611485029946503852830
9260611485029946503852830046920240965615262386728146617053285580422063127093752040005808773268730621952392037750684981719217607982228170040120399752009033
6029035048448297169712644086301291260889055929378617566355057971332453568889258323829030099293214157866375973151311237805776644776505721032026726573339798
[ [ 8.650857925415039, 0, 0 ], [ -2.1627144813537598, 15.815764427185059, -2.1627144813537598 ], [ 0, 0, 30.278003692626953 ] ]
[ [ 2.1627144813537598, 13.39334774017334, 13.516965866088867 ], [ 2.1627144813537598, 5.4854655265808105, 15.679679870605469 ], [ -3.9988467648299775e-8, 10.330299377441406, 17.842395782470703 ], [ 2.1627144813537598, 2.422416925430298, 17.84239387512207 ], [ 2.1627144813537598, 13.39334774017334, 9.191536903381348 ], [ 2.1627144813537598, 5.4854655265808105, 11.35425090789795 ], [ -3.9988467648299775e-8, 10.330299377441406, 13.516965866088867 ], [ 2.1627144813537598, 2.422416925430298, 13.516965866088867 ], [ 6.488143444061279, 13.39334774017334, 13.516965866088867 ], [ 6.488143444061279, 5.4854655265808105, 15.679679870605469 ], [ 4.3254289627075195, 10.330299377441406, 17.842395782470703 ], [ 6.488143444061279, 2.422416925430298, 17.84239387512207 ], [ 6.488143444061279, 13.39334774017334, 9.191536903381348 ], [ 6.488143444061279, 5.4854655265808105, 11.35425090789795 ], [ 4.3254289627075195, 10.330299377441406, 13.516965866088867 ], [ 6.488143444061279, 2.422416925430298, 13.516965866088867 ], [ 4.417006138623947e-8, 2.896718978881836, 15.679679870605469 ], [ 2.1627144813537598, 10.804601669311523, 15.679679870605469 ], [ -4.16700594030317e-8, 5.011163234710693, 17.842395782470703 ], [ -3.917006097253761e-8, 12.919045448303223, 15.679679870605469 ], [ 2.1627144813537598, 7.907882213592529, 17.84239387512207 ], [ 2.1627144813537598, 0, 15.679679870605469 ], [ 0, 0, 17.84239387512207 ], [ 2.4999999848063226e-9, 7.907882213592529, 15.679679870605469 ], [ 4.417006138623947e-8, 2.896718978881836, 11.35425090789795 ], [ 2.1627144813537598, 10.804601669311523, 11.35425090789795 ], [ -4.16700594030317e-8, 5.011163234710693, 13.516965866088867 ], [ -3.917006097253761e-8, 12.919045448303223, 11.35425090789795 ], [ 2.1627144813537598, 7.907882213592529, 13.516965866088867 ], [ 2.1627144813537598, 0, 11.35425090789795 ], [ 0, 0, 13.516965866088867 ], [ 2.4999999848063226e-9, 7.907882213592529, 11.35425090789795 ], [ 4.3254289627075195, 2.896718978881836, 15.679679870605469 ], [ 6.488143444061279, 10.804601669311523, 15.679679870605469 ], [ 4.3254289627075195, 5.011163234710693, 17.842395782470703 ], [ 4.3254289627075195, 12.919045448303223, 15.679679870605469 ], [ 6.488143444061279, 7.907882213592529, 17.84239387512207 ], [ 6.488143444061279, 0, 15.679679870605469 ], [ 4.3254289627075195, 0, 17.84239387512207 ], [ 4.3254289627075195, 7.907882213592529, 15.679679870605469 ], [ 4.3254289627075195, 2.896718978881836, 11.35425090789795 ], [ 6.488143444061279, 10.804601669311523, 11.35425090789795 ], [ 4.3254289627075195, 5.011163234710693, 13.516965866088867 ], [ 4.3254289627075195, 12.919045448303223, 11.35425090789795 ], [ 6.488143444061279, 7.907882213592529, 13.516965866088867 ], [ 6.488143444061279, 0, 11.35425090789795 ], [ 4.3254289627075195, 0, 13.516965866088867 ], [ 4.3254289627075195, 7.907882213592529, 11.35425090789795 ], [ 1.1419019896319327e-10, 0.36120107769966125, 19.63533592224121 ], [ 4.897710015328016e-10, 1.5492205619812012, 18.814516067504883 ], [ -4.3112727610150614e-8, 0.447780042886734, 20.701828002929688 ], [ -2.0831699032441975e-8, 2.5161187648773193, 19.272781372070312 ] ]
[ true, true, true ]
C2H2Sc16Sn32
CHSc8Sn16
A16B8CD
[ "C", "H", "Sc", "Sn" ]
[ 0.038461538461538464, 0.038461538461538464, 0.3076923076923077, 0.6153846153846154 ]
[ 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 6, 6, 1, 1 ]
52
4
0
[ 0, 0, 0 ]
[ "ocp10k_8001", "ocp100k_8001", "ocp_all_8001" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007623763973185185992073
10076237639731851859920735494531633750714020074376996424754075987160203505163053010117984560261097705969855651347788628644260507879978030140019580560768594
2025-04-16T16:20:57
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-4.523148
[]
[]
null
null
null
null
null
null
null
null
null
CO_1052107562734484994622821
10521075627344849946228211966346583661069837840444157604651925114558072099365542007590550584842021589214144379325545521071784167227333542682320188323378620
1852764972509952152088363240285097676981315157754604415933301267739003060031305246658932445267211467203574494902602424536932348365649854131453604052078786
[ [ 8.542041778564453, 0, 0 ], [ -4.271020889282227, 7.39762544631958, 0 ], [ 0, 0, 31.385465621948242 ] ]
[ [ 4.437687550762348e-8, 2.4658751487731934, 13.077278137207031 ], [ 0, 0, 20.05182647705078 ], [ 2.1355104446411133, 1.2329375743865967, 16.564552307128906 ], [ -2.1355104446411133, 6.164687633514404, 13.077278137207031 ], [ -2.1355104446411133, 3.69881272315979, 20.05182647705078 ], [ -3.9376878646635305e-8, 4.931750297546387, 16.564552307128906 ], [ 4.271020889282227, 2.4658751487731934, 13.077278137207031 ], [ 4.271020889282227, 0, 20.05182647705078 ], [ 6.40653133392334, 1.2329375743865967, 16.564552307128906 ], [ 2.1355104446411133, 6.164687633514404, 13.077278137207031 ], [ 2.1355104446411133, 3.69881272315979, 20.05182647705078 ], [ 4.271020889282227, 4.931750297546387, 16.564552307128906 ], [ 0, 0, 14.820914268493652 ], [ 2.1355104446411133, 1.2329375743865967, 11.333641052246094 ], [ 4.437687550762348e-8, 2.4658751487731934, 18.308189392089844 ], [ -2.1355104446411133, 3.69881272315979, 14.820914268493652 ], [ -3.9376878646635305e-8, 4.931750297546387, 11.333641052246094 ], [ -2.1355104446411133, 6.164687633514404, 18.308189392089844 ], [ 4.271020889282227, 0, 14.820914268493652 ], [ 6.40653133392334, 1.2329375743865967, 11.333641052246094 ], [ 4.271020889282227, 2.4658751487731934, 18.308189392089844 ], [ 2.1355104446411133, 3.69881272315979, 14.820914268493652 ], [ 4.271020889282227, 4.931750297546387, 11.333641052246094 ], [ 2.1355104446411133, 6.164687633514404, 18.308189392089844 ], [ 0.38144591450691223, 4.708340644836426, 21.992006301879883 ], [ 0.6751453876495361, 4.260993003845215, 23.41468620300293 ], [ -0.519615888595581, 5.285229682922363, 21.97833251953125 ], [ 1.1927473545074463, 5.3054094314575195, 21.631175994873047 ], [ 0.31283867359161377, 2.6781506538391113, 21.535585403442383 ], [ 0.6959741711616516, 3.1919660568237305, 23.455284118652344 ], [ 1.6242809295654297, 4.64815092086792, 23.721527099609375 ], [ -0.08808229118585587, 4.627971172332764, 24.068683624267578 ], [ 0.22618067264556885, 3.5682272911071777, 21.159879684448242 ] ]
[ true, true, true ]
C2H6Ca12OSe12
C2Ca12H6OSe12
A12B12C6D2E
[ "C", "Ca", "H", "O", "Se" ]
[ 0.06060606060606061, 0.36363636363636365, 0.18181818181818182, 0.030303030303030304, 0.36363636363636365 ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 6, 6, 1, 1, 1, 1, 1, 1, 8 ]
33
5
0
[ 0, 0, 0 ]
[ "ocp10k_31837", "ocp10k_56780", "ocp100k_121837", "ocp100k_146780", "ocp_all_482165", "ocp_all_507108" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007777999145279424738206
10077779991452794247382067735534494252609172119751360205388291249059955026398359325446865565402544074483402461611575616557200741769013413961365828058301909
2025-04-16T21:09:01
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.925472
[]
[]
null
null
null
null
null
null
null
null
null
CO_4702364887817041917057972
4702364887817041917057972315941459227115545147555331249192215525119184060013536602850351852977368772006323272647233643197563179087778315863219632487194731
8567919492964835938297875353751725634290039236302331412736213986381406542964278024540085686754896500452731109526610204400597427894167156145385211550380933
[ [ 8.173615455627441, 0, -1.0375863313674927 ], [ -4.042267799377441, 8.384016036987305, 0.8696590065956116 ], [ 0, 0, 32.712738037109375 ] ]
[ [ 1.7238059043884277, 1.4553982019424438, 15.411598205566406 ], [ 5.515517234802246, 0.8565398454666138, 12.56817626953125 ], [ -2.195981502532959, 6.033767223358154, 17.2460994720459 ], [ 1.595729947090149, 5.434908866882324, 14.402676582336426 ], [ 1.2560242414474487, 8.23205852508545, 17.483112335205078 ], [ -3.1258797645568848, 7.633199691772461, 15.677276611328125 ], [ 0.9648325443267822, 7.6411237716674805, 15.189242362976074 ], [ -2.8268790245056152, 8.239981651306152, 18.032665252685547 ], [ 2.3139984607696533, 2.6531147956848145, 20.06085777282715 ], [ 6.105710029602051, 2.0542564392089844, 17.21743392944336 ], [ -1.605789065361023, 7.2314839363098145, 21.895357131958008 ], [ 2.185922384262085, 6.632625579833984, 19.05193519592285 ], [ 5.888484477996826, 1.0457584857940674, 21.262712478637695 ], [ 1.5065804719924927, 0.4469000995159149, 19.456876754760742 ], [ 5.597292900085449, 0.45482391119003296, 18.968841552734375 ], [ 1.8055813312530518, 1.0536822080612183, 21.81226348876953 ], [ -0.8656395673751831, 7.936590671539307, 16.587026596069336 ], [ 2.926071882247925, 7.337732791900635, 13.743603706359863 ], [ 6.3098530769348145, 3.153550863265991, 13.166666030883789 ], [ 2.518141269683838, 3.7524092197418213, 16.010087966918945 ], [ -1.5763797760009766, 3.7367560863494873, 16.468120574951172 ], [ 2.215331792831421, 3.1378979682922363, 13.6246976852417 ], [ 0.25587910413742065, 3.4451534748077393, 15.085351943969727 ], [ 4.637783050537109, 4.044012069702148, 16.89118766784668 ], [ 3.7668206691741943, 0.7502911686897278, 20.366626739501953 ], [ 7.558532238006592, 0.1514328569173813, 17.523202896118164 ], [ -1.27357017993927, 4.351267337799072, 18.8535099029541 ], [ 3.1083338260650635, 4.950125694274902, 20.659345626831055 ], [ -0.986187219619751, 4.934473037719727, 21.11737823486328 ], [ 2.8055243492126465, 4.3356146812438965, 18.273956298828125 ], [ 0.846071720123291, 4.6428704261779785, 19.734609603881836 ], [ 5.227975845336914, 5.24172830581665, 21.540447235107422 ], [ 7.212833404541016, 0.9821363091468811, 14.836721420288086 ], [ 2.8309292793273926, 0.3832779824733734, 13.030885696411133 ], [ 4.4549055099487305, 1.9709398746490479, 14.932092666625977 ], [ 0.6631941199302673, 2.569798231124878, 17.775514602661133 ], [ 0.5683024525642395, 5.51822566986084, 17.028003692626953 ], [ 4.360013961791992, 4.91936731338501, 14.18458080291748 ], [ 3.2625832557678223, 6.507029056549072, 16.431251525878906 ], [ -1.1193207502365112, 5.908170700073242, 14.625415802001953 ], [ -0.37058955430984497, 2.1798529624938965, 20.52356719970703 ], [ 3.421121835708618, 1.5809946060180664, 17.680145263671875 ], [ 5.045098304748535, 3.168656349182129, 19.581350326538086 ], [ 1.2533867359161377, 3.767514705657959, 22.424774169921875 ], [ 1.1584950685501099, 6.7159423828125, 21.677261352539062 ], [ 4.950206756591797, 6.11708402633667, 18.833839416503906 ], [ 3.852775812149048, 7.704745769500732, 21.08051109313965 ], [ -0.5291281938552856, 7.105887413024902, 19.274673461914062 ], [ 1.4304193258285522, 6.993953227996826, 24.47262191772461 ], [ 1.374071478843689, 5.568184852600098, 23.948781967163086 ], [ 1.4274749755859375, 4.745230674743652, 24.630538940429688 ], [ 1.4830601215362549, 8.325921058654785, 24.961999893188477 ] ]
[ true, true, true ]
C2HCo16Cr16OTa16
C2Co16Cr16HOTa16
A16B16C16D2EF
[ "C", "Co", "Cr", "H", "O", "Ta" ]
[ 0.038461538461538464, 0.3076923076923077, 0.3076923076923077, 0.019230769230769232, 0.019230769230769232, 0.3076923076923077 ]
[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 6, 6, 1, 8 ]
52
6
0
[ 0, 0, 0 ]
[ "ocp10k_6153", "ocp100k_6153", "ocp_all_6153" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007741794844309723241220
10077417948443097232412207169761379920884814572742998964051589194601476299860965762620320231765075363657999105349512596355102879554132449195709622595741486
2025-04-16T20:50:01
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.568876
[]
[]
null
null
null
null
null
null
null
null
null
CO_1717799698226863617313935
1717799698226863617313935447678526186770607400157521133355237396983830633580729918271387447282631246706512306631189790326221865968325071301069081313647221
684058328203385332442895641311989415365767133968313608886518103648923608070631734184742657473543606672035070384983220378233002900075498162225936547522029
[ [ 9.744529724121094, 0, 0.8882215619087219 ], [ 2.9487571716308594, 13.330989837646484, 1.7764431238174438 ], [ 0, 0, 38.457584381103516 ] ]
[ [ 4.209200859069824, 2.8335719108581543, 21.656213760375977 ], [ 7.566819667816162, 6.999505996704102, 20.029808044433594 ], [ 10.9244384765625, 11.165440559387207, 18.40340232849121 ], [ 3.8003389835357666, 11.998627662658691, 25.05906105041504 ], [ 1.9902745485305786, 7.45888090133667, 19.30841064453125 ], [ 5.347893714904785, 11.624815940856934, 17.682004928588867 ], [ 7.968323230743408, 12.458002090454102, 25.22588539123535 ], [ 8.377184867858887, 3.2929465770721436, 21.82303810119629 ], [ 10.844797134399414, 9.590941429138184, 23.820404052734375 ], [ 1.5091296434402466, 0.4258860647678375, 19.529335021972656 ], [ 4.866748809814453, 4.59182071685791, 17.902929306030273 ], [ 8.224367141723633, 8.757755279541016, 16.27652359008789 ], [ 7.757426738739014, 8.426724433898926, 24.07903480529785 ], [ 11.115045547485352, 12.592658996582031, 22.45262908935547 ], [ 1.7793779373168945, 3.427603244781494, 18.16156005859375 ], [ 5.136996746063232, 7.5935378074646, 16.535154342651367 ], [ 10.63390064239502, 5.559663772583008, 22.673553466796875 ], [ 4.246990203857422, 9.725598335266113, 20.158926010131836 ], [ 4.6558518409729, 0.5605427026748657, 16.756078720092773 ], [ 7.276281833648682, 1.393729567527771, 24.299959182739258 ], [ 5.0573554039001465, 6.019038677215576, 21.95215606689453 ], [ 8.414974212646484, 10.18497371673584, 20.32575035095215 ], [ 8.823836326599121, 1.0199174880981445, 16.922903060913086 ], [ 1.699736475944519, 1.8531044721603394, 23.578561782836914 ], [ 7.8133111000061035, 5.953814506530762, 22.667400360107422 ], [ 11.170929908752441, 10.119749069213867, 21.04099464416504 ], [ 1.8352622985839844, 0.9546932578086853, 16.74992561340332 ], [ 4.455691814422607, 1.7878801822662354, 24.293806076049805 ], [ 3.1320548057556152, 4.9817633628845215, 20.12776756286621 ], [ 6.489673614501953, 9.147697448730469, 18.501361846923828 ], [ 9.84729290008545, 13.313632011413574, 16.874956130981445 ], [ 9.518964767456055, 0.8158288598060608, 22.642393112182617 ], [ 1.4532451629638672, 2.8987960815429688, 20.940969467163086 ], [ 4.810863971710205, 7.064730644226074, 19.314563751220703 ], [ 8.168482780456543, 11.23066520690918, 17.68815803527832 ], [ 10.788912773132324, 12.063851356506348, 25.232038497924805 ], [ 9.492120742797852, 8.036781311035156, 21.854196548461914 ], [ 3.105210065841675, 12.202715873718262, 19.339570999145508 ], [ 3.5140717029571533, 3.0376603603363037, 15.936722755432129 ], [ 6.1345014572143555, 3.870847463607788, 23.480602264404297 ], [ 2.861764669418335, 4.621977806091309, 23.455398559570312 ], [ 6.219383716583252, 8.787912368774414, 21.828994750976562 ], [ 9.57700252532959, 12.95384693145752, 20.20258903503418 ], [ 9.985864639282227, 3.7887909412384033, 16.799739837646484 ], [ 2.927717685699463, 7.756948947906494, 22.00718879699707 ], [ 6.285336494445801, 11.922883033752441, 20.38078498840332 ], [ 6.6941986083984375, 2.7578275203704834, 16.977935791015625 ], [ 9.314628601074219, 3.5910143852233887, 24.52181625366211 ], [ 8.559917449951172, 11.081280708312988, 22.920812606811523 ], [ 8.968779563903809, 1.916224479675293, 19.517963409423828 ], [ 2.581869125366211, 6.082159042358398, 17.00333595275879 ], [ 5.202298641204834, 6.915345668792725, 24.547216415405273 ], [ 10.042305946350098, 6.9363861083984375, 24.978628158569336 ], [ 3.6553955078125, 11.102320671081543, 22.464000701904297 ], [ 4.0642571449279785, 1.9372648000717163, 19.0611515045166 ], [ 7.421876430511475, 6.103199005126953, 17.43474769592285 ], [ 9.696457862854004, 5.261596202850342, 19.974775314331055 ], [ 3.309546947479248, 9.427530288696289, 17.460147857666016 ], [ 5.929976463317871, 10.260717391967773, 25.0040283203125 ], [ 6.338838577270508, 1.0956617593765259, 21.601179122924805 ], [ 6.404791831970215, 4.230632781982422, 20.152969360351562 ], [ 9.762410163879395, 8.396567344665527, 18.526565551757812 ], [ 3.375500202178955, 12.562501907348633, 16.011938095092773 ], [ 3.0471725463867188, 0.06469836086034775, 21.779375076293945 ], [ 1.997628927230835, 3.080200433731079, 25.0731258392334 ] ]
[ true, true, true ]
Ge24Hf40N
Ge24Hf40N
A40B24C
[ "Ge", "Hf", "N" ]
[ 0.36923076923076925, 0.6153846153846154, 0.015384615384615385 ]
[ 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 7 ]
65
3
0
[ 0, 0, 0 ]
[ "ocp10k_7481", "ocp100k_7481", "ocp_all_7481" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007854106034969322312057
10078541060349693223120579692947459612390853054281052862602914186866531851243427512700904252009372772045457135127968986485513845814176074872675602974669045
2025-04-16T21:57:13
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
2.071941
[]
[]
null
null
null
null
null
null
null
null
null
CO_1195235346445081938520622
11952353464450819385206227699840280598058121532706081701811458166233564547186362371476249877235403955837964184236802792243002443248280255803014698556090034
2508690511441786738903986669940497111668430732278090561235943010159605721389784590826263303158385408998659661900048725917309142279132332502234859106436918
[ [ 14.689001083374023, 0, 0 ], [ 3.672250270843506, 8.183037757873535, -0.6819197535514832 ], [ 0, 0, 39.55134582519531 ] ]
[ [ 6.428572654724121, 6.571956157684326, 15.334564208984375 ], [ 6.428572177886963, 3.8442771434783936, 22.153762817382812 ], [ 2.756322145462036, 5.20811653137207, 18.744163513183594 ], [ 4.588178634643555, 3.5072805881500244, 18.06382942199707 ], [ 8.260429382324219, 4.871119976043701, 14.654230117797852 ], [ 8.260429382324219, 2.1434409618377686, 21.47342872619629 ], [ 4.588178634643555, 5.888451099395752, 17.04332733154297 ], [ 4.588178634643555, 3.1607720851898193, 23.862525939941406 ], [ 8.260429382324219, 4.524611473083496, 20.452926635742188 ], [ 6.428572654724121, 2.82377552986145, 19.772592544555664 ], [ 2.756322145462036, 4.187614917755127, 16.362993240356445 ], [ 2.756322145462036, 1.4599359035491943, 23.18218994140625 ], [ 6.428572177886963, 1.7985178232192993, 17.38032341003418 ], [ 10.100822448730469, 7.253876209259033, 23.517602920532227 ], [ 2.756322145462036, 0.4346782863140106, 20.7899227142334 ], [ 0.915928304195404, 0.09768165647983551, 16.699989318847656 ], [ 4.588178634643555, 5.553040027618408, 22.83726692199707 ], [ 8.260429382324219, 6.916879177093506, 19.42766761779785 ], [ 4.588178634643555, 1.115012764930725, 19.089086532592773 ], [ 8.260429382324219, 2.4788522720336914, 15.679488182067871 ], [ 4.588178634643555, 7.934210300445557, 21.8167667388916 ], [ 6.428572654724121, 7.5972137451171875, 17.726831436157227 ], [ 6.428572654724121, 0.7780160903930664, 14.999153137207031 ], [ 10.100822448730469, 6.23337459564209, 21.136430740356445 ], [ 13.773073196411133, 6.571956157684326, 15.334564208984375 ], [ 13.773073196411133, 3.8442771434783936, 22.153762817382812 ], [ 10.100822448730469, 5.20811653137207, 18.744163513183594 ], [ 11.932679176330566, 3.5072805881500244, 18.06382942199707 ], [ 15.60492992401123, 4.871119976043701, 14.654230117797852 ], [ 15.60492992401123, 2.1434409618377686, 21.47342872619629 ], [ 11.932679176330566, 5.888451099395752, 17.04332733154297 ], [ 11.932679176330566, 3.1607720851898193, 23.862525939941406 ], [ 15.60492992401123, 4.524611473083496, 20.452926635742188 ], [ 13.773073196411133, 2.82377552986145, 19.772592544555664 ], [ 10.100822448730469, 4.187614917755127, 16.362993240356445 ], [ 10.100822448730469, 1.4599359035491943, 23.18218994140625 ], [ 13.773073196411133, 1.7985178232192993, 17.38032341003418 ], [ 17.445323944091797, 7.253876209259033, 23.517602920532227 ], [ 10.100822448730469, 0.4346782863140106, 20.7899227142334 ], [ 8.260429382324219, 0.09768165647983551, 16.699989318847656 ], [ 11.932679176330566, 5.553040027618408, 22.83726692199707 ], [ 15.60492992401123, 6.916879177093506, 19.42766761779785 ], [ 11.932679176330566, 1.115012764930725, 19.089086532592773 ], [ 15.60492992401123, 2.4788522720336914, 15.679488182067871 ], [ 11.932679176330566, 7.934210300445557, 21.8167667388916 ], [ 13.773073196411133, 7.5972137451171875, 17.726831436157227 ], [ 13.773073196411133, 0.7780160903930664, 14.999153137207031 ], [ 17.445323944091797, 6.23337459564209, 21.136430740356445 ], [ 9.180625915527344, 7.084585189819336, 16.530698776245117 ], [ 9.180625915527344, 4.356905937194824, 23.349895477294922 ], [ 5.508375644683838, 5.72074556350708, 19.940298080444336 ], [ 1.836125135421753, 2.3111464977264404, 18.576457977294922 ], [ 5.508375644683838, 3.6749861240386963, 15.166858673095703 ], [ 5.508375644683838, 0.9473071098327637, 21.98605728149414 ], [ 16.525127410888672, 7.084585189819336, 16.530698776245117 ], [ 16.525127410888672, 4.356905937194824, 23.349895477294922 ], [ 12.852876663208008, 5.72074556350708, 19.940298080444336 ], [ 9.180625915527344, 2.3111464977264404, 18.576457977294922 ], [ 12.852876663208008, 3.6749861240386963, 15.166858673095703 ], [ 12.852876663208008, 0.9473071098327637, 21.98605728149414 ], [ 3.672250270843506, 3.334026336669922, 20.963176727294922 ], [ 7.34450101852417, 4.697865962982178, 17.553577423095703 ], [ 7.34450101852417, 1.9701868295669556, 24.37277603149414 ], [ 3.672250509262085, 8.107464790344238, 18.917417526245117 ], [ 3.672250270843506, 1.288266897201538, 16.189739227294922 ], [ 7.34450101852417, 6.743625164031982, 22.327016830444336 ], [ 11.016751289367676, 3.334026336669922, 20.963176727294922 ], [ 14.68900203704834, 4.697865962982178, 17.553577423095703 ], [ 14.68900203704834, 1.9701868295669556, 24.37277603149414 ], [ 11.016751289367676, 8.107464790344238, 18.917417526245117 ], [ 11.016751289367676, 1.288266897201538, 16.189739227294922 ], [ 14.68900203704834, 6.743625164031982, 22.327016830444336 ], [ 5.966960430145264, 4.363473415374756, 24.222986221313477 ], [ 6.060153007507324, 5.724888324737549, 24.101478576660156 ], [ 6.277015209197998, 3.7591164112091064, 25.412742614746094 ] ]
[ true, true, true ]
Cu48In12NO2Y12
Cu48In12NO2Y12
A48B12C12D2E
[ "Cu", "In", "N", "O", "Y" ]
[ 0.64, 0.16, 0.013333333333333334, 0.02666666666666667, 0.16 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 7, 8, 8 ]
75
5
0
[ 0, 0, 0 ]
[ "ocp10k_15764", "ocp10k_40707", "ocp100k_105764", "ocp100k_130707", "ocp_all_491035", "ocp_all_466092" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007817954112277738439146
10078179541122777384391464237661144223551924410119498811705689629292059384026748015566935136034247220031905002191531103035112765529537485562820902551856307
2025-04-16T20:46:51
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
3.821575
[]
[]
null
null
null
null
null
null
null
null
null
CO_6262841050513011895917863
6262841050513011895917863718019669920278900567777241441596781460716093950205027237222968562040987588228594445584570489584262569608972453044031066428613730
1701043516784289697997559656335223502588986966240337055634802152486851697896589718487585031588024834300128048711297150528253632135122508631433663893650212
[ [ 12.69282054901123, 0, 0 ], [ 3.1732051372528076, 9.453325271606445, 0 ], [ 0, 0, 56.71995162963867 ] ]
[ [ 6.346410274505615, 6.534897327423096, 32.130653381347656 ], [ 3.1732051372528076, 6.534897327423096, 22.677326202392578 ], [ 6.346410274505615, 6.463247776031494, 28.552181243896484 ], [ 3.1732051372528076, 6.463247776031494, 19.09885597229004 ], [ 6.346410274505615, 4.843379020690918, 36.20606231689453 ], [ 3.1732051372528076, 4.843379020690918, 26.752737045288086 ], [ 3.1732051372528076, 4.735453128814697, 33.750518798828125 ], [ 6.346410274505615, 4.735453128814697, 24.297195434570312 ], [ 1.5866025686264038, 3.000180721282959, 20.83412742614746 ], [ 4.759807586669922, 3.000180721282959, 30.287452697753906 ], [ 4.759807586669922, 3.000180721282959, 20.83412742614746 ], [ 1.5866025686264038, 3.000180721282959, 30.287452697753906 ], [ 6.346410274505615, 1.264907956123352, 36.2777099609375 ], [ 3.1732051372528076, 1.264907956123352, 26.824386596679688 ], [ 3.1732051372528076, 1.1569823026657104, 33.82217025756836 ], [ 6.346410274505615, 1.1569823026657104, 24.368844985961914 ], [ 6.346410274505615, 8.990438461303711, 22.569400787353516 ], [ 3.1732051372528076, 8.990438461303711, 32.02272415161133 ], [ 6.346410274505615, 8.91878890991211, 18.990930557250977 ], [ 3.1732051372528076, 8.91878890991211, 28.444255828857422 ], [ 12.69282054901123, 6.534897327423096, 32.130653381347656 ], [ 9.519615173339844, 6.534897327423096, 22.677326202392578 ], [ 12.69282054901123, 6.463247776031494, 28.552181243896484 ], [ 9.519615173339844, 6.463247776031494, 19.09885597229004 ], [ 12.69282054901123, 4.843379020690918, 36.20606231689453 ], [ 9.519615173339844, 4.843379020690918, 26.752737045288086 ], [ 9.519615173339844, 4.735453128814697, 33.750518798828125 ], [ 12.69282054901123, 4.735453128814697, 24.297195434570312 ], [ 7.93301248550415, 3.000180721282959, 20.83412742614746 ], [ 11.106217384338379, 3.000180721282959, 30.287452697753906 ], [ 11.106217384338379, 3.000180721282959, 20.83412742614746 ], [ 7.93301248550415, 3.000180721282959, 30.287452697753906 ], [ 12.69282054901123, 1.264907956123352, 36.2777099609375 ], [ 9.519615173339844, 1.264907956123352, 26.824386596679688 ], [ 9.519615173339844, 1.1569823026657104, 33.82217025756836 ], [ 12.69282054901123, 1.1569823026657104, 24.368844985961914 ], [ 12.69282054901123, 8.990438461303711, 22.569400787353516 ], [ 9.519615173339844, 8.990438461303711, 32.02272415161133 ], [ 12.69282054901123, 8.91878890991211, 18.990930557250977 ], [ 9.519615173339844, 8.91878890991211, 28.444255828857422 ], [ 3.1732051372528076, 5.91975736618042, 30.257598876953125 ], [ 6.346410274505615, 5.91975736618042, 20.80427360534668 ], [ 6.346410274505615, 3.0300345420837402, 33.20703125 ], [ 3.1732051372528076, 3.0300345420837402, 23.753705978393555 ], [ 3.1732051372528076, 2.9703269004821777, 36.82120132446289 ], [ 6.346410274505615, 2.9703269004821777, 27.367876052856445 ], [ 6.346410274505615, 0.08060377836227417, 20.863981246948242 ], [ 3.1732051372528076, 0.08060377836227417, 30.317306518554688 ], [ 4.459420680999756, 7.726843357086182, 35.01411437988281 ], [ 7.632625579833984, 7.726843357086182, 25.560791015625 ], [ 5.060194492340088, 7.726843357086182, 25.560791015625 ], [ 8.233399391174316, 7.726843357086182, 35.01411437988281 ], [ 9.519615173339844, 5.91975736618042, 30.257598876953125 ], [ 12.69282054901123, 5.91975736618042, 20.80427360534668 ], [ 12.69282054901123, 3.0300345420837402, 33.20703125 ], [ 9.519615173339844, 3.0300345420837402, 23.753705978393555 ], [ 9.519615173339844, 2.9703269004821777, 36.82120132446289 ], [ 12.69282054901123, 2.9703269004821777, 27.367876052856445 ], [ 12.69282054901123, 0.08060377836227417, 20.863981246948242 ], [ 9.519615173339844, 0.08060377836227417, 30.317306518554688 ], [ 10.805830955505371, 7.726843357086182, 35.01411437988281 ], [ 13.979036331176758, 7.726843357086182, 25.560791015625 ], [ 11.406604766845703, 7.726843357086182, 25.560791015625 ], [ 14.57981014251709, 7.726843357086182, 35.01411437988281 ], [ 10.848274230957031, 3.961994171142578, 37.8989372253418 ], [ 10.888936996459961, 5.3242902755737305, 38.0382080078125 ], [ 9.811320304870605, 3.4580156803131104, 38.63896179199219 ], [ 12.028087615966797, 3.4224886894226074, 38.33925247192383 ] ]
[ true, true, true ]
K40NO3Se24
K40NO3Se24
A40B24C3D
[ "K", "N", "O", "Se" ]
[ 0.5882352941176471, 0.014705882352941176, 0.04411764705882353, 0.35294117647058826 ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 7, 8, 8, 8 ]
68
4
0
[ 0, 0, 0 ]
[ "ocp10k_31244", "ocp10k_56187", "ocp100k_146187", "ocp100k_121244", "ocp_all_481572", "ocp_all_506515" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007896648255010170277148
10078966482550101702771488778591793280979765044257691245928722355034697289614549917738716778551105538037967836041210241318400471846559773693271607056957229
2025-04-16T21:09:01
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
1.049653
[]
[]
null
null
null
null
null
null
null
null
null
CO_3936023024411188033555511
3936023024411188033555511530539808357348872837348807643353271136068720383954428964981183492901898951877582154273669524302120373179662852415899544663452073
6583790962771073571504012421342579992138664883468373318858320046769402794981006559477370280531747395357862299298996071571779382912299353593631184596222171
[ [ 10.937378883361816, 0, 0 ], [ 0, 13.620221138000488, -5.337245941162109 ], [ 0, 0, 37.360721588134766 ] ]
[ [ 3.154172420501709, 7.655523777008057, 20.069169998168945 ], [ 3.154172420501709, 0.8454131484031677, 20.069169998168945 ], [ 2.31451678276062, 12.774807929992676, 17.40054702758789 ], [ 2.31451678276062, 5.964697360992432, 17.40054702758789 ], [ 5.048861503601074, 11.060579299926758, 17.40054702758789 ], [ 5.048861503601074, 4.2504682540893555, 17.40054702758789 ], [ 0.41982775926589966, 9.369752883911133, 20.069169998168945 ], [ 0.41982775926589966, 2.5596423149108887, 20.069169998168945 ], [ 3.154172420501709, 7.655523777008057, 14.731924057006836 ], [ 3.154172420501709, 0.8454131484031677, 14.731924057006836 ], [ 2.31451678276062, 12.774807929992676, 12.063301086425781 ], [ 2.31451678276062, 5.964697360992432, 12.063301086425781 ], [ 5.048861503601074, 11.060579299926758, 12.063301086425781 ], [ 5.048861503601074, 4.2504682540893555, 12.063301086425781 ], [ 0.41982775926589966, 9.369752883911133, 14.731924057006836 ], [ 0.41982775926589966, 2.5596423149108887, 14.731924057006836 ], [ 8.622861862182617, 7.655523777008057, 20.069169998168945 ], [ 8.622861862182617, 0.8454131484031677, 20.069169998168945 ], [ 7.783205986022949, 12.774807929992676, 17.40054702758789 ], [ 7.783205986022949, 5.964697360992432, 17.40054702758789 ], [ 10.517550468444824, 11.060579299926758, 17.40054702758789 ], [ 10.517550468444824, 4.2504682540893555, 17.40054702758789 ], [ 5.888516902923584, 9.369752883911133, 20.069169998168945 ], [ 5.888516902923584, 2.5596423149108887, 20.069169998168945 ], [ 8.622861862182617, 7.655523777008057, 14.731924057006836 ], [ 8.622861862182617, 0.8454131484031677, 14.731924057006836 ], [ 7.783205986022949, 12.774807929992676, 12.063301086425781 ], [ 7.783205986022949, 5.964697360992432, 12.063301086425781 ], [ 10.517550468444824, 11.060579299926758, 12.063301086425781 ], [ 10.517550468444824, 4.2504682540893555, 12.063301086425781 ], [ 5.888516902923584, 9.369752883911133, 14.731924057006836 ], [ 5.888516902923584, 2.5596423149108887, 14.731924057006836 ], [ 3.075528621673584, 11.065010070800781, 14.717194557189941 ], [ 3.075528621673584, 4.254899501800537, 20.054441452026367 ], [ 2.393160581588745, 9.36532211303711, 17.385818481445312 ], [ 2.393160581588745, 2.555211305618286, 22.723064422607422 ], [ 5.127505302429199, 7.65995454788208, 17.385818481445312 ], [ 5.127505302429199, 0.8498440384864807, 22.723064422607422 ], [ 0.3411840796470642, 12.770377159118652, 14.717195510864258 ], [ 0.3411840796470642, 5.960266590118408, 20.054441452026367 ], [ 3.075528621673584, 11.065010070800781, 9.379948616027832 ], [ 3.075528621673584, 4.254899501800537, 14.717194557189941 ], [ 2.393160581588745, 9.36532211303711, 12.048571586608887 ], [ 2.393160581588745, 2.555211305618286, 17.385818481445312 ], [ 5.127505302429199, 7.65995454788208, 12.048572540283203 ], [ 5.127505302429199, 0.8498440384864807, 17.385818481445312 ], [ 0.3411840796470642, 12.770377159118652, 9.379949569702148 ], [ 0.3411840796470642, 5.960266590118408, 14.717195510864258 ], [ 8.544218063354492, 11.065010070800781, 14.717194557189941 ], [ 8.544218063354492, 4.254899501800537, 20.054441452026367 ], [ 7.861849784851074, 9.36532211303711, 17.385818481445312 ], [ 7.861849784851074, 2.555211305618286, 22.723064422607422 ], [ 10.59619426727295, 7.65995454788208, 17.385818481445312 ], [ 10.59619426727295, 0.8498440384864807, 22.723064422607422 ], [ 5.809873104095459, 12.770377159118652, 14.717195510864258 ], [ 5.809873104095459, 5.960266590118408, 20.054441452026367 ], [ 8.544218063354492, 11.065010070800781, 9.379948616027832 ], [ 8.544218063354492, 4.254899501800537, 14.717194557189941 ], [ 7.861849784851074, 9.36532211303711, 12.048571586608887 ], [ 7.861849784851074, 2.555211305618286, 17.385818481445312 ], [ 10.59619426727295, 7.65995454788208, 12.048572540283203 ], [ 10.59619426727295, 0.8498440384864807, 17.385818481445312 ], [ 5.809873104095459, 12.770377159118652, 9.379949569702148 ], [ 5.809873104095459, 5.960266590118408, 14.717195510864258 ], [ 3.4201698303222656, 7.968379020690918, 17.789880752563477 ], [ 3.4201698303222656, 1.1582683324813843, 23.127126693725586 ], [ 2.0485193729400635, 12.461953163146973, 15.121256828308105 ], [ 2.0485193729400635, 5.65184211730957, 20.45850372314453 ], [ 4.782864093780518, 11.373434066772461, 15.121256828308105 ], [ 4.782864093780518, 4.563323497772217, 20.45850372314453 ], [ 0.6858252286911011, 9.056897163391113, 17.789880752563477 ], [ 0.6858252286911011, 2.2467868328094482, 23.127126693725586 ], [ 2.937861442565918, 10.757817268371582, 18.314376831054688 ], [ 2.937861442565918, 3.9477062225341797, 18.314376831054688 ], [ 2.530827760696411, 9.672514915466309, 15.645753860473633 ], [ 2.530827760696411, 2.8624043464660645, 20.982999801635742 ], [ 5.265172481536865, 7.352761745452881, 20.982999801635742 ], [ 5.265172481536865, 0.5426508784294128, 20.982999801635742 ], [ 0.20351694524288177, 13.077569961547852, 18.314376831054688 ], [ 0.20351694524288177, 6.267459869384766, 18.314376831054688 ], [ 3.4201698303222656, 7.968379020690918, 12.45263385772705 ], [ 3.4201698303222656, 1.1582683324813843, 17.789880752563477 ], [ 2.0485193729400635, 12.461953163146973, 9.784010887145996 ], [ 2.0485193729400635, 5.65184211730957, 15.121256828308105 ], [ 4.782864093780518, 11.373434066772461, 9.784010887145996 ], [ 4.782864093780518, 4.563323497772217, 15.121256828308105 ], [ 0.6858252286911011, 9.056897163391113, 12.45263385772705 ], [ 0.6858252286911011, 2.2467868328094482, 17.789878845214844 ], [ 2.937861442565918, 10.757817268371582, 12.977129936218262 ], [ 2.937861442565918, 3.9477062225341797, 12.977130889892578 ], [ 2.530827760696411, 9.672514915466309, 10.308506965637207 ], [ 2.530827760696411, 2.8624043464660645, 15.645753860473633 ], [ 5.265172481536865, 7.352761745452881, 15.645753860473633 ], [ 5.265172481536865, 0.5426508784294128, 15.645752906799316 ], [ 0.20351694524288177, 13.077569961547852, 12.977129936218262 ], [ 0.20351694524288177, 6.267459869384766, 12.977129936218262 ], [ 8.888858795166016, 7.968379020690918, 17.789880752563477 ], [ 8.888858795166016, 1.1582683324813843, 23.127126693725586 ], [ 7.517208576202393, 12.461953163146973, 15.121256828308105 ], [ 7.517208576202393, 5.65184211730957, 20.45850372314453 ], [ 10.251553535461426, 11.373434066772461, 15.121256828308105 ], [ 10.251553535461426, 4.563323497772217, 20.45850372314453 ], [ 6.154514312744141, 9.056897163391113, 17.789880752563477 ], [ 6.154514312744141, 2.2467868328094482, 23.127126693725586 ], [ 8.406550407409668, 10.757817268371582, 18.314376831054688 ], [ 8.406550407409668, 3.9477062225341797, 18.314376831054688 ], [ 7.99951696395874, 9.672514915466309, 15.645753860473633 ], [ 7.99951696395874, 2.8624043464660645, 20.982999801635742 ], [ 10.733861923217773, 7.352761745452881, 20.982999801635742 ], [ 10.733861923217773, 0.5426508784294128, 20.982999801635742 ], [ 5.672205924987793, 13.077569961547852, 18.314376831054688 ], [ 5.672205924987793, 6.267459869384766, 18.314376831054688 ], [ 8.888858795166016, 7.968379020690918, 12.45263385772705 ], [ 8.888858795166016, 1.1582683324813843, 17.789880752563477 ], [ 7.517208576202393, 12.461953163146973, 9.784010887145996 ], [ 7.517208576202393, 5.65184211730957, 15.121256828308105 ], [ 10.251553535461426, 11.373434066772461, 9.784010887145996 ], [ 10.251553535461426, 4.563323497772217, 15.121256828308105 ], [ 6.154514312744141, 9.056897163391113, 12.45263385772705 ], [ 6.154514312744141, 2.2467868328094482, 17.789878845214844 ], [ 8.406550407409668, 10.757817268371582, 12.977129936218262 ], [ 8.406550407409668, 3.9477062225341797, 12.977130889892578 ], [ 7.99951696395874, 9.672514915466309, 10.308506965637207 ], [ 7.99951696395874, 2.8624043464660645, 15.645753860473633 ], [ 10.733861923217773, 7.352761745452881, 15.645753860473633 ], [ 10.733861923217773, 0.5426508784294128, 15.645752906799316 ], [ 5.672205924987793, 13.077569961547852, 12.977129936218262 ], [ 5.672205924987793, 6.267459869384766, 12.977129936218262 ], [ 2.0544333457946777, 5.670801162719727, 21.828359603881836 ] ]
[ true, true, true ]
Cd32N64OSi32
Cd32N64OSi32
A64B32C32D
[ "Cd", "N", "O", "Si" ]
[ 0.24806201550387597, 0.49612403100775193, 0.007751937984496124, 0.24806201550387597 ]
[ 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8 ]
129
4
0
[ 0, 0, 0 ]
[ "ocp10k_10704", "ocp10k_35647", "ocp100k_125647", "ocp100k_100704", "ocp_all_485975", "ocp_all_461032" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007873686073483137538550
100787368607348313753855025583037696364926447215038951331687882860935956285938777255715941766346537607644478382440390708365329776015055486407947705618324
2025-04-16T20:20:36
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.319809
[]
[]
null
null
null
null
null
null
null
null
null
CO_7509811708204149817666167
7509811708204149817666167904646680298601368125476004644885279315233913510106217426782421719796970589796226001942560231853295467747987610439926765347936569
6088533639365348688978544464326124086519957761546942405311076814437952558077402762799562169992580433418012774453354339205278655616590597729323064517518382
[ [ 11.79370403289795, 0, 0 ], [ 0, 11.385193824768066, 6.5896077156066895 ], [ 0, 0, 44.37568283081055 ] ]
[ [ 11.542275428771973, 1.4184082746505737, 27.886167526245117 ], [ 11.542275428771973, 9.008537292480469, 24.883291244506836 ], [ 11.542275428771973, 5.213472843170166, 26.384729385375977 ], [ 5.645423412322998, 2.3766562938690186, 19.214332580566406 ], [ 5.645423412322998, 9.966785430908203, 27.305377960205078 ], [ 5.645423412322998, 6.171720504760742, 28.80681610107422 ], [ 0.2514284551143646, 6.171720504760742, 23.259857177734375 ], [ 0.2514284551143646, 2.3766562938690186, 24.761293411254883 ], [ 0.2514284551143646, 9.966785430908203, 32.85234069824219 ], [ 6.148280620574951, 5.213472843170166, 20.8377685546875 ], [ 6.148280620574951, 1.4184082746505737, 22.33920669555664 ], [ 6.148280620574951, 9.008537292480469, 30.430252075195312 ], [ 4.723917007446289, 1.253324270248413, 27.468896865844727 ], [ 4.723917007446289, 8.843453407287598, 24.466022491455078 ], [ 4.723917007446289, 5.048388957977295, 25.96746063232422 ], [ 10.620769500732422, 2.5417401790618896, 19.631603240966797 ], [ 10.620769500732422, 10.131869316101074, 27.72264862060547 ], [ 10.620769500732422, 6.3368048667907715, 29.22408676147461 ], [ 7.06978702545166, 6.3368048667907715, 23.677125930786133 ], [ 7.06978702545166, 2.5417401790618896, 25.178564071655273 ], [ 7.06978702545166, 10.131869316101074, 33.26960754394531 ], [ 1.172934889793396, 5.048388957977295, 20.420499801635742 ], [ 1.172934889793396, 1.253324270248413, 21.92193603515625 ], [ 1.172934889793396, 8.843453407287598, 30.012983322143555 ], [ 2.3485398292541504, 2.242269992828369, 18.874656677246094 ], [ 2.3485398292541504, 9.832399368286133, 26.965702056884766 ], [ 2.3485398292541504, 6.037334442138672, 28.467138290405273 ], [ 8.245391845703125, 1.5527944564819336, 28.22584342956543 ], [ 8.245391845703125, 9.142923355102539, 25.22296905517578 ], [ 8.245391845703125, 5.347858905792236, 26.724407196044922 ], [ 9.445164680480957, 5.347858905792236, 21.177446365356445 ], [ 9.445164680480957, 1.5527944564819336, 22.678884506225586 ], [ 9.445164680480957, 9.142923355102539, 30.769929885864258 ], [ 3.548312187194824, 6.037334442138672, 22.92017936706543 ], [ 3.548312187194824, 2.242269992828369, 24.421615600585938 ], [ 3.548312187194824, 9.832399368286133, 32.51266098022461 ], [ 2.0757620334625244, 4.680760860443115, 25.038236618041992 ], [ 2.0757620334625244, 0.8856964111328125, 26.5396728515625 ], [ 2.0757620334625244, 8.475825309753418, 23.53679847717285 ], [ 7.97261381149292, 2.9093680381774902, 20.560827255249023 ], [ 7.97261381149292, 10.499497413635254, 28.651872634887695 ], [ 7.97261381149292, 6.704432487487793, 30.153308868408203 ], [ 9.717942237854004, 2.9093680381774902, 26.107786178588867 ], [ 9.717942237854004, 10.499497413635254, 23.10491180419922 ], [ 9.717942237854004, 6.704432487487793, 24.60634994506836 ], [ 3.82108998298645, 4.680760860443115, 19.491275787353516 ], [ 3.82108998298645, 0.8856964111328125, 20.992713928222656 ], [ 3.82108998298645, 8.475825309753418, 29.083759307861328 ], [ 1.8381726741790771, 3.806255340576172, 22.827817916870117 ], [ 1.8381726741790771, 0.011190962046384811, 24.329256057739258 ], [ 1.8381726741790771, 7.601319789886475, 21.326379776000977 ], [ 7.735024929046631, 3.7838735580444336, 22.771244049072266 ], [ 7.735024929046631, 11.374002456665039, 30.86229133605957 ], [ 7.735024929046631, 7.578938007354736, 21.269807815551758 ], [ 9.955531120300293, 3.7838735580444336, 28.318204879760742 ], [ 9.955531120300293, 11.374002456665039, 25.315330505371094 ], [ 9.955531120300293, 7.578938007354736, 26.8167667388916 ], [ 4.058679103851318, 3.806255340576172, 28.374778747558594 ], [ 4.058679103851318, 0.011190962046384811, 18.78229522705078 ], [ 4.058679103851318, 7.601319789886475, 26.873340606689453 ], [ 5.38831090927124, 4.028748989105225, 23.39019775390625 ], [ 5.38831090927124, 0.23368428647518158, 24.891633987426758 ], [ 5.38831090927124, 7.823813438415527, 21.88875961303711 ], [ 11.285162925720215, 3.56138014793396, 22.208866119384766 ], [ 11.285162925720215, 11.151509284973145, 30.299911499023438 ], [ 11.285162925720215, 7.356444358825684, 31.801349639892578 ], [ 6.405393123626709, 3.56138014793396, 27.755826950073242 ], [ 6.405393123626709, 11.151509284973145, 24.75295066833496 ], [ 6.405393123626709, 7.356444358825684, 26.2543888092041 ], [ 0.5085409879684448, 4.028748989105225, 28.937156677246094 ], [ 0.5085409879684448, 0.23368428647518158, 19.34467315673828 ], [ 0.5085409879684448, 7.823813438415527, 27.435718536376953 ], [ 3.795886516571045, 3.2745962142944336, 21.483983993530273 ], [ 3.795886516571045, 10.864725112915039, 29.575029373168945 ], [ 3.795886516571045, 7.069660663604736, 31.076467514038086 ], [ 9.69273853302002, 4.315532684326172, 24.11507797241211 ], [ 9.69273853302002, 0.5204682946205139, 25.61651611328125 ], [ 9.69273853302002, 8.110597610473633, 22.61363983154297 ], [ 7.997817516326904, 4.315532684326172, 29.662038803100586 ], [ 7.997817516326904, 0.5204682946205139, 20.069555282592773 ], [ 7.997817516326904, 8.110597610473633, 28.160600662231445 ], [ 2.1009654998779297, 3.2745962142944336, 27.03094482421875 ], [ 2.1009654998779297, 10.864725112915039, 24.0280704498291 ], [ 2.1009654998779297, 7.069660663604736, 25.52950668334961 ], [ 9.91109561920166, 3.501713752746582, 30.962810516357422 ], [ 9.700035095214844, 2.5565896034240723, 29.79123306274414 ], [ 10.110363960266113, 2.933986186981201, 31.847614288330078 ], [ 9.03032398223877, 4.091601848602295, 31.108322143554688 ], [ 11.765174865722656, 4.93820858001709, 30.503490447998047 ], [ 9.060300827026367, 1.9342589378356934, 30.381439208984375 ], [ 10.556303024291992, 1.9808034896850586, 30.074384689331055 ], [ 11.01268196105957, 4.355195999145508, 30.689908981323242 ] ]
[ true, true, true ]
C2H5OPt12Sc36Si36
C2H5OPt12Sc36Si36
A36B36C12D5E2F
[ "C", "H", "O", "Pt", "Sc", "Si" ]
[ 0.021739130434782608, 0.05434782608695652, 0.010869565217391304, 0.13043478260869565, 0.391304347826087, 0.391304347826087 ]
[ 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 6, 6, 1, 1, 1, 1, 1, 8 ]
92
6
0
[ 0, 0, 0 ]
[ "ocp10k_33086", "ocp10k_58029", "ocp100k_123086", "ocp100k_148029", "ocp_all_483414", "ocp_all_508357" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008004273828318149924930
10080042738283181499249302504870135629065478925119496137812747780222300160009591470986866737683812365604405183514308097158310304486504456442374606983793099
2025-04-16T21:37:17
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.31157
[]
[]
null
null
null
null
null
null
null
null
null
CO_4939166972152539844305893
4939166972152539844305893303449625375810287238086948146948989302256168542682261915759237070928184550860577993588852646530479361780888369679186747833689715
8082523476589014607658692885989891181422184752578184238356744648067863228451315952175550707942590640236312743698425997016641133260081756235967798416753568
[ [ 11.893162727355957, 0, 0 ], [ 0, 11.893162727355957, 0 ], [ 0, 0, 31.715099334716797 ] ]
[ [ 0, 2.4431064128875732, 16.387733459472656 ], [ 0, 2.4431064128875732, 12.423346519470215 ], [ 0, 6.407494068145752, 16.387733459472656 ], [ 0, 6.407494068145752, 12.423346519470215 ], [ 0, 10.371881484985352, 16.387733459472656 ], [ 0, 10.371881484985352, 12.423346519470215 ], [ 3.9643874168395996, 2.4431064128875732, 16.387733459472656 ], [ 3.9643874168395996, 2.4431064128875732, 12.423346519470215 ], [ 3.9643874168395996, 6.407494068145752, 16.387733459472656 ], [ 3.9643874168395996, 6.407494068145752, 12.423346519470215 ], [ 3.9643874168395996, 10.371881484985352, 16.387733459472656 ], [ 3.9643874168395996, 10.371881484985352, 12.423346519470215 ], [ 7.928774833679199, 2.4431064128875732, 16.387733459472656 ], [ 7.928774833679199, 2.4431064128875732, 12.423346519470215 ], [ 7.928774833679199, 6.407494068145752, 16.387733459472656 ], [ 7.928774833679199, 6.407494068145752, 12.423346519470215 ], [ 7.928774833679199, 10.371881484985352, 16.387733459472656 ], [ 7.928774833679199, 10.371881484985352, 12.423346519470215 ], [ 1.9821937084197998, 2.4431064128875732, 18.36992835998535 ], [ 0, 0.4609127342700958, 18.36992835998535 ], [ 1.9821937084197998, 0.4609127342700958, 16.387733459472656 ], [ 1.9821937084197998, 2.4431064128875732, 14.405540466308594 ], [ 0, 0.4609127342700958, 14.405540466308594 ], [ 1.9821937084197998, 0.4609127342700958, 12.423346519470215 ], [ 1.9821937084197998, 6.407494068145752, 18.36992835998535 ], [ 0, 4.425300121307373, 18.36992835998535 ], [ 1.9821937084197998, 4.425300121307373, 16.387733459472656 ], [ 1.9821937084197998, 6.407494068145752, 14.405540466308594 ], [ 0, 4.425300121307373, 14.405540466308594 ], [ 1.9821937084197998, 4.425300121307373, 12.423346519470215 ], [ 1.9821937084197998, 10.371881484985352, 18.36992835998535 ], [ 0, 8.389687538146973, 18.36992835998535 ], [ 1.9821937084197998, 8.389687538146973, 16.387733459472656 ], [ 1.9821937084197998, 10.371881484985352, 14.405540466308594 ], [ 0, 8.389687538146973, 14.405540466308594 ], [ 1.9821937084197998, 8.389687538146973, 12.423346519470215 ], [ 5.9465813636779785, 2.4431064128875732, 18.36992835998535 ], [ 3.9643874168395996, 0.4609127342700958, 18.36992835998535 ], [ 5.9465813636779785, 0.4609127342700958, 16.387733459472656 ], [ 5.9465813636779785, 2.4431064128875732, 14.405540466308594 ], [ 3.9643874168395996, 0.4609127342700958, 14.405540466308594 ], [ 5.9465813636779785, 0.4609127342700958, 12.423346519470215 ], [ 5.9465813636779785, 6.407494068145752, 18.36992835998535 ], [ 3.9643874168395996, 4.425300121307373, 18.36992835998535 ], [ 5.9465813636779785, 4.425300121307373, 16.387733459472656 ], [ 5.9465813636779785, 6.407494068145752, 14.405540466308594 ], [ 3.9643874168395996, 4.425300121307373, 14.405540466308594 ], [ 5.9465813636779785, 4.425300121307373, 12.423346519470215 ], [ 5.9465813636779785, 10.371881484985352, 18.36992835998535 ], [ 3.9643874168395996, 8.389687538146973, 18.36992835998535 ], [ 5.9465813636779785, 8.389687538146973, 16.387733459472656 ], [ 5.9465813636779785, 10.371881484985352, 14.405540466308594 ], [ 3.9643874168395996, 8.389687538146973, 14.405540466308594 ], [ 5.9465813636779785, 8.389687538146973, 12.423346519470215 ], [ 9.910968780517578, 2.4431064128875732, 18.36992835998535 ], [ 7.928774833679199, 0.4609127342700958, 18.36992835998535 ], [ 9.910968780517578, 0.4609127342700958, 16.387733459472656 ], [ 9.910968780517578, 2.4431064128875732, 14.405540466308594 ], [ 7.928774833679199, 0.4609127342700958, 14.405540466308594 ], [ 9.910968780517578, 0.4609127342700958, 12.423346519470215 ], [ 9.910968780517578, 6.407494068145752, 18.36992835998535 ], [ 7.928774833679199, 4.425300121307373, 18.36992835998535 ], [ 9.910968780517578, 4.425300121307373, 16.387733459472656 ], [ 9.910968780517578, 6.407494068145752, 14.405540466308594 ], [ 7.928774833679199, 4.425300121307373, 14.405540466308594 ], [ 9.910968780517578, 4.425300121307373, 12.423346519470215 ], [ 9.910968780517578, 10.371881484985352, 18.36992835998535 ], [ 7.928774833679199, 8.389687538146973, 18.36992835998535 ], [ 9.910968780517578, 8.389687538146973, 16.387733459472656 ], [ 9.910968780517578, 10.371881484985352, 14.405540466308594 ], [ 7.928774833679199, 8.389687538146973, 14.405540466308594 ], [ 9.910968780517578, 8.389687538146973, 12.423346519470215 ], [ 8.090883255004883, 6.407494068145752, 20.384010314941406 ], [ 7.978102207183838, 5.398680686950684, 20.722352981567383 ], [ 7.149277687072754, 6.911900520324707, 20.446077346801758 ], [ 8.806926727294922, 6.911900520324707, 20.998628616333008 ], [ 8.539926528930664, 6.407494068145752, 19.03687858581543 ] ]
[ true, true, true ]
CH3OPt54Ti18
CH3OPt54Ti18
A54B18C3DE
[ "C", "H", "O", "Pt", "Ti" ]
[ 0.012987012987012988, 0.03896103896103896, 0.012987012987012988, 0.7012987012987013, 0.23376623376623376 ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 6, 1, 1, 1, 8 ]
77
5
0
[ 0, 0, 0 ]
[ "ocp10k_3232", "ocp100k_3232", "ocp_all_3232" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008011978953411100905585
10080119789534111009055856898904216669404136676985848662210118701292858424360644922238176696683857434912887376549590257978570859551819763852626304792054420
2025-04-16T20:39:54
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.310479
[]
[]
null
null
null
null
null
null
null
null
null
CO_1300313184252419638047732
13003131842524196380477322574735675825697953078901248899932281056952661026373578139322304136513605668650345825750773558220034970253172325216216395495361405
5583888352740850079064683771445911406322752822364848810019822186732247313384068416171913504326632872777828917480524543244776604943756838847455668115789744
[ [ 8.456489562988281, 0, -2.8188297748565674 ], [ -2.8188297748565674, 14.628992080688477, -2.8188297748565674 ], [ 0, 0, 33.825958251953125 ] ]
[ [ -2.5407819848055624e-8, 12.202678680419922, 17.737112045288086 ], [ 2.8188297748565674, 12.202678680419922, 20.555940628051758 ], [ 5.637659549713135, 12.202678680419922, 17.737112045288086 ], [ 2.93021091835044e-8, 4.888182640075684, 20.555940628051758 ], [ 2.8188297748565674, 4.888182640075684, 23.374771118164062 ], [ 5.637659549713135, 4.888182640075684, 20.555940628051758 ], [ -2.5407819848055624e-8, 12.202678680419922, 12.099452018737793 ], [ 2.8188297748565674, 12.202678680419922, 14.918281555175781 ], [ 5.637659549713135, 12.202678680419922, 12.099452018737793 ], [ 2.93021091835044e-8, 4.888182640075684, 14.918281555175781 ], [ 2.8188297748565674, 4.888182640075684, 17.737112045288086 ], [ 5.637659549713135, 4.888182640075684, 14.918281555175781 ], [ 2.9846891180795865e-8, 7.279069900512695, 23.374771118164062 ], [ 2.8188297748565674, 7.279069900512695, 20.555940628051758 ], [ 5.637659549713135, 7.279069900512695, 17.737112045288086 ], [ -2.595260184534709e-8, 9.81179141998291, 20.555940628051758 ], [ 2.8188297748565674, 9.81179141998291, 17.737110137939453 ], [ 5.637659549713135, 9.81179141998291, 20.555940628051758 ], [ 5.637659549713135, 14.593565940856934, 20.555940628051758 ], [ -2.486303607440732e-8, 14.593565940856934, 20.555940628051758 ], [ 2.8188297748565674, 14.593565940856934, 17.737112045288086 ], [ 2.8757327186212933e-8, 2.497295618057251, 23.374771118164062 ], [ 2.8188297748565674, 2.497295618057251, 20.555940628051758 ], [ 5.637659549713135, 2.497295618057251, 23.374771118164062 ], [ 2.9846891180795865e-8, 7.279069900512695, 17.737110137939453 ], [ 2.8188297748565674, 7.279069900512695, 14.918281555175781 ], [ 5.637659549713135, 7.279069900512695, 12.099452018737793 ], [ -2.595260184534709e-8, 9.81179141998291, 14.918281555175781 ], [ 2.8188297748565674, 9.81179141998291, 12.099452018737793 ], [ 5.637659549713135, 9.81179141998291, 14.918281555175781 ], [ 5.637659549713135, 14.593565940856934, 14.918281555175781 ], [ -2.486303607440732e-8, 14.593565940856934, 14.918281555175781 ], [ 2.8188297748565674, 14.593565940856934, 12.099452018737793 ], [ 2.8757327186212933e-8, 2.497295618057251, 17.737112045288086 ], [ 2.8188297748565674, 2.497295618057251, 14.918281555175781 ], [ 5.637659549713135, 2.497295618057251, 17.737112045288086 ], [ 1.4094148874282837, 8.545431137084961, 21.965354919433594 ], [ 4.228244781494141, 8.545431137084961, 19.146526336669922 ], [ -1.4094148874282837, 8.545431137084961, 19.146526336669922 ], [ -1.4094148874282837, 8.545431137084961, 21.965356826782227 ], [ 1.4094148874282837, 8.545431137084961, 19.146526336669922 ], [ 4.228244781494141, 8.545431137084961, 21.965354919433594 ], [ 7.047074317932129, 1.2309346199035645, 19.146526336669922 ], [ 1.4094148874282837, 1.2309346199035645, 24.7841854095459 ], [ 4.228244781494141, 1.2309346199035645, 21.965356826782227 ], [ 1.4094148874282837, 1.2309346199035645, 21.965356826782227 ], [ 4.228244781494141, 1.2309346199035645, 19.146526336669922 ], [ 7.047074317932129, 1.2309346199035645, 21.965354919433594 ], [ 1.4094148874282837, 8.545431137084961, 16.327695846557617 ], [ 4.228244781494141, 8.545431137084961, 13.508866310119629 ], [ -1.4094148874282837, 8.545431137084961, 13.508866310119629 ], [ -1.4094148874282837, 8.545431137084961, 16.327695846557617 ], [ 1.4094148874282837, 8.545431137084961, 13.508866310119629 ], [ 4.228244781494141, 8.545431137084961, 16.327695846557617 ], [ 7.047074317932129, 1.2309346199035645, 13.508866310119629 ], [ 1.4094148874282837, 1.2309346199035645, 19.146526336669922 ], [ 4.228244781494141, 1.2309346199035645, 16.327695846557617 ], [ 1.4094148874282837, 1.2309346199035645, 16.327695846557617 ], [ 4.228244781494141, 1.2309346199035645, 13.508866310119629 ], [ 7.047074317932129, 1.2309346199035645, 16.327695846557617 ], [ 5.194333553314209, 10.079123497009277, 24.62822151184082 ], [ 4.9572577476501465, 8.709431648254395, 24.01329231262207 ], [ 5.552152156829834, 10.159619331359863, 25.63340187072754 ], [ 5.148187160491943, 7.8257365226745605, 24.585594177246094 ], [ 4.940950870513916, 11.251877784729004, 23.86871910095215 ] ]
[ true, true, true ]
C2H2Cs12OP24Rh24
C2Cs12H2OP24Rh24
A24B24C12D2E2F
[ "C", "Cs", "H", "O", "P", "Rh" ]
[ 0.03076923076923077, 0.18461538461538463, 0.03076923076923077, 0.015384615384615385, 0.36923076923076925, 0.36923076923076925 ]
[ 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 6, 6, 1, 1, 8 ]
65
6
0
[ 0, 0, 0 ]
[ "ocp10k_34185", "ocp10k_59128", "ocp100k_124185", "ocp100k_149128", "ocp_all_484513", "ocp_all_509456" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008018713232666934129627
10080187132326669341296271912575323737505772142102706687234967695164152453317195543208578565048415059344865580487539898836996793331958226535642260277423012
2025-04-16T19:57:36
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.334632
[]
[]
null
null
null
null
null
null
null
null
null
CO_1151690393918690581926441
11516903939186905819264410465153613720908992665697740386466182627370328687606943152789698696687803001297182298467973991582837038905021364799485590075882116
3784124541496138802377088615473218769107756132670418828181952564654049847574318616636918304710330404786948629809235535662299035817569605530505390161516138
[ [ 12.696430206298828, 0, 0 ], [ 6.348215103149414, 10.995430946350098, 0 ], [ 0, 0, 46.649662017822266 ] ]
[ [ 0, 0, 28.534912109375 ], [ 6.348214626312256, 3.6651434898376465, 18.16832160949707 ], [ 3.174107551574707, 1.8325718641281128, 23.35161781311035 ], [ 3.174107551574707, 5.497715473175049, 28.534912109375 ], [ 9.522322654724121, 9.162858963012695, 18.16832160949707 ], [ 6.348215103149414, 7.330286979675293, 23.35161781311035 ], [ 6.348215103149414, 0, 28.534912109375 ], [ 12.696429252624512, 3.6651434898376465, 18.16832160949707 ], [ 9.522322654724121, 1.8325718641281128, 23.35161781311035 ], [ 9.522322654724121, 5.497715473175049, 28.534912109375 ], [ 15.870536804199219, 9.162858963012695, 18.16832160949707 ], [ 12.696430206298828, 7.330286979675293, 23.35161781311035 ], [ 6.348214626312256, 3.6651434898376465, 22.05579376220703 ], [ 3.174107551574707, 1.8325718641281128, 27.23908805847168 ], [ 0, 0, 16.87249755859375 ], [ 3.174107551574707, 1.8325718641281128, 19.46414566040039 ], [ 0, 0, 24.64743995666504 ], [ 6.348214626312256, 3.6651434898376465, 29.83073616027832 ], [ 6.348214626312256, 3.6651434898376465, 25.94326400756836 ], [ 3.174107551574707, 1.8325718641281128, 31.12656021118164 ], [ 0, 0, 20.75996971130371 ], [ 9.522322654724121, 9.162858963012695, 22.05579376220703 ], [ 6.348215103149414, 7.330286979675293, 27.23908805847168 ], [ 3.174107551574707, 5.497715473175049, 16.87249755859375 ], [ 6.348215103149414, 7.330286979675293, 19.46414566040039 ], [ 3.174107551574707, 5.497715473175049, 24.64743995666504 ], [ 9.522322654724121, 9.162858963012695, 29.83073616027832 ], [ 9.522322654724121, 9.162858963012695, 25.94326400756836 ], [ 6.348215103149414, 7.330286979675293, 31.12656021118164 ], [ 3.174107551574707, 5.497715473175049, 20.75996971130371 ], [ 12.696429252624512, 3.6651434898376465, 22.05579376220703 ], [ 9.522322654724121, 1.8325718641281128, 27.23908805847168 ], [ 6.348215103149414, 0, 16.87249755859375 ], [ 9.522322654724121, 1.8325718641281128, 19.46414566040039 ], [ 6.348215103149414, 0, 24.64743995666504 ], [ 12.696429252624512, 3.6651434898376465, 29.83073616027832 ], [ 12.696429252624512, 3.6651434898376465, 25.94326400756836 ], [ 9.522322654724121, 1.8325718641281128, 31.12656021118164 ], [ 6.348215103149414, 0, 20.75996971130371 ], [ 15.870536804199219, 9.162858963012695, 22.05579376220703 ], [ 12.696430206298828, 7.330286979675293, 27.23908805847168 ], [ 9.522322654724121, 5.497715473175049, 16.87249755859375 ], [ 12.696430206298828, 7.330286979675293, 19.46414566040039 ], [ 9.522322654724121, 5.497715473175049, 24.64743995666504 ], [ 15.870536804199219, 9.162858963012695, 29.83073616027832 ], [ 15.870536804199219, 9.162858963012695, 25.94326400756836 ], [ 12.696430206298828, 7.330286979675293, 31.12656021118164 ], [ 9.522322654724121, 5.497715473175049, 20.75996971130371 ], [ 3.174107551574707, 2.672616481781006, 34.30155944824219 ], [ 3.174107551574707, 0.992527186870575, 34.30155944824219 ], [ 3.174107551574707, 1.8325718641281128, 33.816558837890625 ] ]
[ true, true, true ]
H2Bi12K36O
Bi12H2K36O
A36B12C2D
[ "Bi", "H", "K", "O" ]
[ 0.23529411764705882, 0.0392156862745098, 0.7058823529411765, 0.0196078431372549 ]
[ 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 1, 1, 8 ]
51
4
0
[ 0, 0, 0 ]
[ "ocp10k_34449", "ocp10k_59392", "ocp100k_124449", "ocp100k_149392", "ocp_all_484777", "ocp_all_509720" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007961876093429703738002
10079618760934297037380029235610305233001988472994983936675394173955966932749720382249014274026014081248947986621882184737694421436250511995475020634017168
2025-04-16T20:38:45
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
1.477078
[]
[]
null
null
null
null
null
null
null
null
null
CO_6901583099618249826768406
690158309961824982676840675804373847137631129741005174679489900848747701587989352651991954845789803918269544861412231426042592002713434173284456730281508
11481740164601466672117866994392165306190375797260377120645264140598487693602607826262520123823567612455803287713860200016006335373189615822887746618685074
[ [ 11.80380630493164, 0, -2.951549530029297 ], [ -0.8071151375770569, 15.727210998535156, 0.42579594254493713 ], [ 0, 0, 37.09914016723633 ] ]
[ [ 2.3135807514190674, 0.11528061330318451, 21.595447540283203 ], [ 5.062753677368164, 4.047083377838135, 16.326618194580078 ], [ 3.991879940032959, 7.748324871063232, 18.257457733154297 ], [ 1.2427071332931519, 3.8165221214294434, 23.526288986206055 ], [ 1.9100230932235718, 7.978886127471924, 21.808345794677734 ], [ 4.659195899963379, 11.910688400268555, 16.539514541625977 ], [ 3.588322162628174, 15.611929893493652, 18.470355987548828 ], [ 0.839149534702301, 11.680127143859863, 23.739185333251953 ], [ 8.215483665466309, 0.11528061330318451, 20.119672775268555 ], [ 10.964656829833984, 4.047083377838135, 14.850842475891113 ], [ 9.893782615661621, 7.748324871063232, 16.78168296813965 ], [ 7.1446099281311035, 3.8165221214294434, 22.050514221191406 ], [ 7.811926364898682, 7.978886127471924, 20.332571029663086 ], [ 10.5610990524292, 11.910688400268555, 15.063740730285645 ], [ 9.490225791931152, 15.611929893493652, 16.99458122253418 ], [ 6.741052627563477, 11.680127143859863, 22.263410568237305 ], [ 1.9281877279281616, 3.8969790935516357, 20.272140502929688 ], [ 4.677360534667969, 7.828781604766846, 15.003310203552246 ], [ 4.377273082733154, 3.9666264057159424, 19.580764770507812 ], [ 1.6281001567840576, 0.03482366353273392, 15.574810981750488 ], [ 5.1228346824646, 1.819162130355835, 20.62931251525879 ], [ 1.9701043367385864, 5.750964641571045, 16.836257934570312 ], [ 1.1826261281967163, 6.044443607330322, 19.22359275817871 ], [ 4.33535623550415, 2.112640619277954, 23.016647338867188 ], [ 1.1672874689102173, 1.8684006929397583, 19.023962020874023 ], [ 3.9164602756500244, 5.800203323364258, 23.02991485595703 ], [ 5.1381731033325195, 5.995204925537109, 20.82894515991211 ], [ 2.389000415802002, 2.063401937484741, 16.82299041748047 ], [ 1.5246301889419556, 11.760584831237793, 20.48503875732422 ], [ 4.273802757263184, 15.692387580871582, 15.216208457946777 ], [ 3.973715305328369, 11.830231666564941, 19.793663024902344 ], [ 1.224542498588562, 7.898428916931152, 15.787708282470703 ], [ 4.7192769050598145, 9.682767868041992, 20.84221076965332 ], [ 1.5665466785430908, 13.614570617675781, 17.04915428161621 ], [ 0.7790685296058655, 13.908048629760742, 19.436491012573242 ], [ 3.9317989349365234, 9.976245880126953, 23.22954559326172 ], [ 0.7637299299240112, 9.732006072998047, 19.236858367919922 ], [ 3.5129027366638184, 13.663808822631836, 23.242813110351562 ], [ 4.734615325927734, 13.858810424804688, 21.041841506958008 ], [ 1.9854427576065063, 9.927007675170898, 17.035888671875 ], [ 7.8300909996032715, 3.8969790935516357, 18.79636573791504 ], [ 10.579263687133789, 7.828781604766846, 13.527535438537598 ], [ 10.279175758361816, 3.9666264057159424, 18.104990005493164 ], [ 7.530003070831299, 0.03482366353273392, 14.09903621673584 ], [ 11.024737358093262, 1.819162130355835, 19.15353775024414 ], [ 7.872007369995117, 5.750964641571045, 15.360482215881348 ], [ 7.084528923034668, 6.044443607330322, 17.747817993164062 ], [ 10.237259864807129, 2.112640619277954, 21.54087257385254 ], [ 7.069190502166748, 1.8684006929397583, 17.548187255859375 ], [ 9.818363189697266, 5.800203323364258, 21.554140090942383 ], [ 11.04007625579834, 5.995204925537109, 19.35317039489746 ], [ 8.290903091430664, 2.063401937484741, 15.34721565246582 ], [ 7.426533222198486, 11.760584831237793, 19.00926399230957 ], [ 10.175705909729004, 15.692387580871582, 13.740433692932129 ], [ 9.875617980957031, 11.830231666564941, 18.317888259887695 ], [ 7.126445770263672, 7.898428916931152, 14.311933517456055 ], [ 10.621180534362793, 9.682767868041992, 19.366436004638672 ], [ 7.468449592590332, 13.614570617675781, 15.573380470275879 ], [ 6.680971622467041, 13.908048629760742, 17.960716247558594 ], [ 9.833702087402344, 9.976245880126953, 21.75377082824707 ], [ 6.665633201599121, 9.732006072998047, 17.761083602905273 ], [ 9.41480541229248, 13.663808822631836, 21.767038345336914 ], [ 10.636518478393555, 13.858810424804688, 19.56606674194336 ], [ 7.887345790863037, 9.927007675170898, 15.560113906860352 ], [ 2.9683239459991455, 11.249944686889648, 25.751230239868164 ], [ 2.905980110168457, 10.242144584655762, 24.752805709838867 ], [ 3.013106346130371, 11.973856925964355, 26.468408584594727 ], [ 2.944031238555908, 8.920220375061035, 25.110532760620117 ] ]
[ true, true, true ]
HAs48N2OSr16
As48HN2OSr16
A48B16C2DE
[ "As", "H", "N", "O", "Sr" ]
[ 0.7058823529411765, 0.014705882352941176, 0.029411764705882353, 0.014705882352941176, 0.23529411764705882 ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 7, 7, 1, 8 ]
68
5
0
[ 0, 0, 0 ]
[ "ocp10k_12659", "ocp10k_37602", "ocp100k_127602", "ocp100k_102659", "ocp_all_487930", "ocp_all_462987" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008141964881827498197058
10081419648818274981970587875504276537503809633294899722850172317011093147554887834197335937841812634148403022073567308275075496001149479474062747325698300
2025-04-16T18:43:26
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
2.608931
[]
[]
null
null
null
null
null
null
null
null
null
CO_1081191780077506494730007
10811917800775064947300074625025408911950222209702255395942220910013653893816218289380153459499573787877025922594079275363203486245316156797383030360040546
12252785668761334303149929610483278018588196106807649557266506014084583708343344587468657873271617819219213233913291155009829707601184718507694690947815117
[ [ 8.658235549926758, 0, 0 ], [ 0, 14.912269592285156, 1.5426578521728516 ], [ 0, 0, 44.97555160522461 ] ]
[ [ 6.49367618560791, 14.28886890411377, 19.170719146728516 ], [ 6.49367618560791, 6.83273458480835, 25.895315170288086 ], [ 6.49367618560791, 7.933102130889893, 19.619462966918945 ], [ 6.49367618560791, 0.4769677519798279, 26.344058990478516 ], [ 2.1645588874816895, 0.623400092124939, 18.716068267822266 ], [ 2.1645588874816895, 8.079534530639648, 26.983322143554688 ], [ 2.1645588874816895, 6.9791669845581055, 18.267324447631836 ], [ 2.1645588874816895, 14.435301780700684, 26.534578323364258 ], [ 6.49367618560791, 9.559595108032227, 16.18126678466797 ], [ 6.49367618560791, 2.1034603118896484, 22.90586280822754 ], [ 6.49367618560791, 2.9639101028442383, 16.36399269104004 ], [ 6.49367618560791, 10.420044898986816, 24.63124656677246 ], [ 2.1645588874816895, 5.3526740074157715, 21.705520629882812 ], [ 2.1645588874816895, 12.808809280395508, 29.972774505615234 ], [ 2.1645588874816895, 11.948358535766602, 21.522794723510742 ], [ 2.1645588874816895, 4.49222469329834, 28.247390747070312 ], [ 7.7712907791137695, 10.124382972717285, 19.72220802307129 ], [ 7.7712907791137695, 2.668248176574707, 26.44680404663086 ], [ 5.216062068939209, 6.9560160636901855, 23.705095291137695 ], [ 5.216062068939209, 14.412150382995605, 16.980499267578125 ], [ 3.4421730041503906, 4.787886619567871, 18.164579391479492 ], [ 3.4421730041503906, 12.24402141571045, 26.431833267211914 ], [ 0.8869445323944092, 7.9562530517578125, 29.17354393005371 ], [ 0.8869445323944092, 0.500118613243103, 20.90629005432129 ], [ 0.8869445323944092, 4.787886619567871, 18.164579391479492 ], [ 0.8869445323944092, 12.24402141571045, 26.431833267211914 ], [ 3.4421730041503906, 7.9562530517578125, 29.17354393005371 ], [ 3.4421730041503906, 0.500118613243103, 20.90629005432129 ], [ 5.216062068939209, 10.124382972717285, 19.72220802307129 ], [ 5.216062068939209, 2.668248176574707, 26.44680404663086 ], [ 7.7712907791137695, 6.9560160636901855, 23.705095291137695 ], [ 7.7712907791137695, 14.412150382995605, 16.980499267578125 ], [ 8.328733444213867, 10.576083183288574, 17.423185348510742 ], [ 8.328733444213867, 3.119948148727417, 24.147781372070312 ], [ 4.658619403839111, 9.289315223693848, 23.492361068725586 ], [ 4.658619403839111, 1.8331801891326904, 30.216957092285156 ], [ 3.9996159076690674, 4.336186408996582, 20.46360206604004 ], [ 3.9996159076690674, 11.79232120513916, 28.73085594177246 ], [ 0.32950159907341003, 5.622954368591309, 29.386276245117188 ], [ 0.32950159907341003, 13.079089164733887, 22.661680221557617 ], [ 0.32950159907341003, 4.336186408996582, 20.46360206604004 ], [ 0.32950159907341003, 11.79232120513916, 28.73085594177246 ], [ 3.9996159076690674, 5.622954368591309, 29.386276245117188 ], [ 3.9996159076690674, 13.079089164733887, 22.661680221557617 ], [ 4.658619403839111, 10.576083183288574, 17.423185348510742 ], [ 4.658619403839111, 3.119948148727417, 24.147781372070312 ], [ 8.328733444213867, 9.289315223693848, 23.492361068725586 ], [ 8.328733444213867, 1.8331801891326904, 30.216957092285156 ], [ 6.49367618560791, 7.385308742523193, 17.28016471862793 ], [ 6.49367618560791, 14.841443061828613, 25.54741859436035 ], [ 6.49367618560791, 1.6471127271652222, 18.41366195678711 ], [ 6.49367618560791, 9.10324764251709, 26.6809139251709 ], [ 2.1645588874816895, 7.526960372924805, 20.60662269592285 ], [ 2.1645588874816895, 0.07082582265138626, 27.331220626831055 ], [ 2.1645588874816895, 13.265156745910645, 19.473127365112305 ], [ 2.1645588874816895, 5.809021949768066, 26.197723388671875 ], [ 0.32799777388572693, 5.616659641265869, 31.20383644104004 ], [ 0.6113792061805725, 6.802814483642578, 30.627180099487305 ], [ 0.816404402256012, 7.91133975982666, 31.405664443969727 ] ]
[ true, true, true ]
As32N2OSe24
As32N2OSe24
A32B24C2D
[ "As", "N", "O", "Se" ]
[ 0.5423728813559322, 0.03389830508474576, 0.01694915254237288, 0.4067796610169492 ]
[ 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 7, 7, 8 ]
59
4
0
[ 0, 0, 0 ]
[ "ocp10k_16600", "ocp10k_41543", "ocp100k_131543", "ocp100k_106600", "ocp_all_491871", "ocp_all_466928" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008106209841598642412085
10081062098415986424120855085930553251790708925993985873286792396864085911375836049087154707054018638336661944093659405288396239978908524192440875500639943
2025-04-16T16:55:24
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.784589
[]
[]
null
null
null
null
null
null
null
null
null
CO_1038085609320116594538147
10380856093201165945381472019021143954165334217809603699006793056602008945527067192556254902707265961972155093172048715908157142486103597697928908672442687
8032843715475547284203845833368354404714921832240357845127543662190832251742896996726923442748872849128627855374598037809493767968905093047323257503190547
[ [ 11.672176361083984, 0, 0.9123067855834961 ], [ 1.5071563720703125, 13.210006713867188, 2.639824867248535 ], [ 0, 0, 34.61658477783203 ] ]
[ [ 2.6828601360321045, 8.817922592163086, 20.027437210083008 ], [ 7.8730244636535645, 3.1564908027648926, 21.82485008239746 ], [ 5.557501316070557, 12.255184173583984, 22.553268432617188 ], [ 10.747665405273438, 6.593752384185791, 24.35068130493164 ], [ 11.867609024047852, 12.592209815979004, 22.70220947265625 ], [ 5.38559627532959, 6.930778503417969, 23.587316513061523 ], [ 1.562916874885559, 2.819464683532715, 21.6759090423584 ], [ 8.044929504394531, 8.48089599609375, 20.790803909301758 ], [ 2.4675521850585938, 6.930778503417969, 14.705093383789062 ], [ 7.657716274261475, 1.269347071647644, 16.502506256103516 ], [ 5.342193126678467, 10.368040084838867, 17.230924606323242 ], [ 10.532357215881348, 4.706608772277832, 19.028337478637695 ], [ 11.652300834655762, 10.705066680908203, 17.379865646362305 ], [ 5.1702880859375, 5.04363489151001, 18.264972686767578 ], [ 1.3476089239120483, 0.9323208332061768, 16.353565216064453 ], [ 7.829621315002441, 6.593752384185791, 15.46845817565918 ], [ 9.833513259887695, 12.810158729553223, 20.968242645263672 ], [ 3.3515005111694336, 7.1487274169921875, 21.853349685668945 ], [ 1.1099088191986084, 5.314449310302734, 22.54856300354004 ], [ 7.591921329498291, 10.97588062286377, 21.6634578704834 ], [ 12.320616722106934, 10.0972261428833, 21.82955551147461 ], [ 5.83860445022583, 4.435794353485107, 22.714662551879883 ], [ 3.381704807281494, 0.714371919631958, 18.08753204345703 ], [ 10.079025268554688, 8.262947082519531, 22.524768829345703 ], [ 3.192330837249756, 9.973907470703125, 22.197385787963867 ], [ 8.167186737060547, 2.4253315925598145, 18.672454833984375 ], [ 5.048030853271484, 11.099199295043945, 20.38332176208496 ], [ 10.238195419311523, 5.43776798248291, 22.180734634399414 ], [ 0.9761011004447937, 8.20382308959961, 23.021562576293945 ], [ 5.950957298278809, 0.6552475094795227, 19.496631622314453 ], [ 5.972412109375, 1.5464202165603638, 22.241662979125977 ], [ 12.454424858093262, 7.207851886749268, 21.356557846069336 ], [ 2.480630874633789, 12.324974060058594, 20.722558975219727 ], [ 7.67079496383667, 6.663542747497559, 22.51997184753418 ], [ 10.949894905090332, 3.086700439453125, 23.655561447143555 ], [ 5.759730815887451, 8.74813175201416, 21.8581485748291 ], [ 12.536249160766602, 10.923015594482422, 24.528121948242188 ], [ 5.83892822265625, 3.3744397163391113, 20.090885162353516 ], [ 3.597336769104004, 1.540161371231079, 20.78609848022461 ], [ 10.079349517822266, 7.201592922210693, 19.900991439819336 ], [ 8.326032638549805, 0.6615064144134521, 20.95219612121582 ], [ 3.1358683109283447, 6.322937965393066, 19.154783248901367 ], [ 0.8942767381668091, 4.488659381866455, 19.84999656677246 ], [ 7.591597080230713, 12.037235260009766, 24.287235260009766 ], [ 10.869922637939453, 0.5381876826286316, 22.232332229614258 ], [ 5.6797590255737305, 6.199619293212891, 20.434919357299805 ], [ 1.0534464120864868, 1.6634800434112549, 19.505962371826172 ], [ 7.750766754150391, 9.212055206298828, 23.943201065063477 ], [ 9.945541381835938, 10.090967178344727, 20.373991012573242 ], [ 3.463529109954834, 4.429535388946533, 21.259096145629883 ], [ 3.2696759700775146, 3.4335639476776123, 18.681785583496094 ], [ 9.966996192932129, 10.982139587402344, 23.119022369384766 ], [ 10.158223152160645, 2.8892550468444824, 20.757505416870117 ], [ 5.183366775512695, 10.437830924987793, 24.28243637084961 ], [ 3.2723026275634766, 12.522419929504395, 23.62061309814453 ], [ 8.247159004211426, 4.973844051361084, 20.09568214416504 ], [ 9.618205070495605, 10.923015594482422, 15.645898818969727 ], [ 3.1361923217773438, 5.26158332824707, 16.531005859375 ], [ 0.8946007490158081, 3.427305221557617, 17.226219177246094 ], [ 7.376613140106201, 9.088736534118652, 16.34111213684082 ], [ 12.105308532714844, 8.210082054138184, 16.507211685180664 ], [ 5.62329626083374, 2.5486502647399902, 17.392318725585938 ], [ 4.673552989959717, 12.037235260009766, 15.405012130737305 ], [ 9.863717079162598, 6.375803470611572, 17.202425003051758 ], [ 2.977022647857666, 8.086763381958008, 16.87504005432129 ], [ 7.951879024505615, 0.5381876826286316, 13.350109100341797 ], [ 4.8327226638793945, 9.212055206298828, 15.0609769821167 ], [ 10.022887229919434, 3.550623893737793, 16.85839080810547 ], [ 0.7607930302619934, 6.316679000854492, 17.69921875 ], [ 7.242805480957031, 11.978110313415527, 16.814111709594727 ], [ 7.264260292053223, 12.869283676147461, 19.559144973754883 ], [ 12.239116668701172, 5.32070779800415, 16.034212112426758 ], [ 2.265322685241699, 10.437830924987793, 15.400214195251465 ], [ 7.45548677444458, 4.7763991355896, 17.197628021240234 ], [ 10.734586715698242, 1.199556589126587, 18.33321762084961 ], [ 5.544422626495361, 6.860988140106201, 16.535802841186523 ], [ 12.320940971374512, 9.035871505737305, 19.205778121948242 ], [ 5.623620510101318, 1.4872958660125732, 14.768539428710938 ], [ 4.889184951782227, 12.863024711608887, 18.103578567504883 ], [ 9.864041328430176, 5.314449310302734, 14.57864761352539 ], [ 9.617880821228027, 11.984369277954102, 18.269676208496094 ], [ 2.920560359954834, 4.435794353485107, 13.832439422607422 ], [ 0.6789687275886536, 2.601515769958496, 14.527652740478516 ], [ 7.376289367675781, 10.150091171264648, 18.96489143371582 ], [ 12.161771774291992, 11.861050605773926, 19.54981231689453 ], [ 5.464450836181641, 4.312475681304932, 15.11257553100586 ], [ 2.345294713973999, 12.986343383789062, 16.823442459106445 ], [ 7.535459041595459, 7.324911594390869, 18.6208553314209 ], [ 9.730233192443848, 8.20382308959961, 15.051645278930664 ], [ 3.2482211589813232, 2.542391538619995, 15.936752319335938 ], [ 3.054368019104004, 1.5464202165603638, 13.359440803527832 ], [ 9.751688957214355, 9.094995498657227, 17.79667854309082 ], [ 9.942914962768555, 1.0021113157272339, 15.435161590576172 ], [ 4.968059062957764, 8.550686836242676, 18.960092544555664 ], [ 3.056994676589966, 10.635275840759277, 18.298269271850586 ], [ 8.031850814819336, 3.086700439453125, 14.773338317871094 ], [ 8.333069801330566, 5.931120872497559, 24.76810646057129 ], [ 7.711716175079346, 4.982804775238037, 23.75567626953125 ], [ 8.976466178894043, 5.550021648406982, 25.533418655395508 ], [ 7.917713642120361, 3.934140205383301, 23.808290481567383 ], [ 8.05968952178955, 7.322806358337402, 24.69828224182129 ] ]
[ true, true, true ]
C2H2As16OPd80
As16C2H2OPd80
A80B16C2D2E
[ "As", "C", "H", "O", "Pd" ]
[ 0.15841584158415842, 0.019801980198019802, 0.019801980198019802, 0.009900990099009901, 0.7920792079207921 ]
[ 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 6, 6, 1, 1, 8 ]
101
5
0
[ 0, 0, 0 ]
[ "ocp10k_27779", "ocp10k_52722", "ocp100k_142722", "ocp100k_117779", "ocp_all_503050", "ocp_all_478107" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008158382611180744537870
10081583826111807445378704989814381654329347787556171672834489483850942003211172553909537286363110329053561240283169096816637486470304531337207235945977068
2025-04-16T17:34:29
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.943854
[]
[]
null
null
null
null
null
null
null
null
null
CO_4196168461694506292899400
4196168461694506292899400237583710233746526440216168792217232169590279769555272250974129495288167689123093006072098967559032425735379712101398524364596613
11787502788938182897300984743823473966427121129634767031623504636885108036677754440224636726686554009995255411822122126111794491191208930981630305106948257
[ [ 8.163775444030762, 0, 0 ], [ -1.3606292009353638, 11.042283058166504, -0.7855596542358398 ], [ 0, 0, 28.280147552490234 ] ]
[ [ 1.088503360748291, 8.86916732788086, 10.683610916137695 ], [ 1.088503360748291, 6.619048118591309, 12.254730224609375 ], [ -0.27212586998939514, 4.423234939575195, 11.469170570373535 ], [ 1.088503360748291, 2.1731152534484863, 10.683610916137695 ], [ -0.27212586998939514, 8.86916732788086, 13.040289878845215 ], [ -0.27212581038475037, 6.619048118591309, 14.611409187316895 ], [ 1.088503360748291, 4.423234939575195, 13.825849533081055 ], [ 2.4491326808929443, 2.1731152534484863, 13.040289878845215 ], [ 1.088503360748291, 8.86916732788086, 15.396968841552734 ], [ 1.088503360748291, 6.619048118591309, 16.968088150024414 ], [ -0.27212586998939514, 4.423234939575195, 16.18252944946289 ], [ 1.088503360748291, 2.1731152534484863, 15.396968841552734 ], [ 3.8097617626190186, 8.86916732788086, 10.683610916137695 ], [ 3.8097617626190186, 6.619048118591309, 12.254730224609375 ], [ 2.4491326808929443, 4.423234939575195, 11.469170570373535 ], [ 3.8097617626190186, 2.1731152534484863, 10.683610916137695 ], [ 2.4491326808929443, 8.86916732788086, 13.040289878845215 ], [ 2.4491326808929443, 6.619048118591309, 14.611409187316895 ], [ 3.8097617626190186, 4.423234939575195, 13.825849533081055 ], [ 5.170391082763672, 2.1731152534484863, 13.040289878845215 ], [ 3.8097617626190186, 8.86916732788086, 15.396968841552734 ], [ 3.8097617626190186, 6.619048118591309, 16.968088150024414 ], [ 2.4491326808929443, 4.423234939575195, 16.18252944946289 ], [ 3.8097617626190186, 2.1731152534484863, 15.396968841552734 ], [ 6.531020164489746, 8.86916732788086, 10.683610916137695 ], [ 6.531020164489746, 6.619048118591309, 12.254730224609375 ], [ 5.170391082763672, 4.423234939575195, 11.469170570373535 ], [ 6.531020164489746, 2.1731152534484863, 10.683610916137695 ], [ 5.170391082763672, 8.86916732788086, 13.040289878845215 ], [ 5.170391082763672, 6.619048118591309, 14.611409187316895 ], [ 6.531020164489746, 4.423234939575195, 13.825849533081055 ], [ 7.8916497230529785, 2.1731152534484863, 13.040289878845215 ], [ 6.531020164489746, 8.86916732788086, 15.396968841552734 ], [ 6.531020164489746, 6.619048118591309, 16.968088150024414 ], [ 5.170391082763672, 4.423234939575195, 16.18252944946289 ], [ 6.531020164489746, 2.1731152534484863, 15.396968841552734 ], [ 1.088503360748291, 0, 12.254730224609375 ], [ 2.4491326808929443, 0, 14.611409187316895 ], [ 1.088503360748291, 0, 16.968088150024414 ], [ 3.8097617626190186, 0, 12.254730224609375 ], [ 5.170391082763672, 0, 14.611409187316895 ], [ 3.8097617626190186, 0, 16.968088150024414 ], [ 6.531020164489746, 0, 12.254730224609375 ], [ 7.8916497230529785, 0, 14.611409187316895 ], [ 6.531020164489746, 0, 16.968088150024414 ], [ 3.1409597396850586, 5.502562522888184, 18.136856079101562 ], [ 2.239680290222168, 5.27692985534668, 18.66754913330078 ], [ 3.639336347579956, 6.016420841217041, 18.932104110717773 ], [ 3.7982494831085205, 4.441813945770264, 17.624425888061523 ] ]
[ true, true, true ]
CH2ORh36Ru9
CH2ORh36Ru9
A36B9C2DE
[ "C", "H", "O", "Rh", "Ru" ]
[ 0.02040816326530612, 0.04081632653061224, 0.02040816326530612, 0.7346938775510204, 0.1836734693877551 ]
[ 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 44, 44, 44, 44, 44, 44, 44, 44, 44, 6, 1, 1, 8 ]
49
5
0
[ 0, 0, 0 ]
[ "ocp10k_17091", "ocp10k_42034", "ocp100k_132034", "ocp100k_107091", "ocp_all_492362", "ocp_all_467419" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009253606130904322618744
10092536061309043226187449911427787342951375229679448184795440949022704079778402952065518324848712752554513204053001186917158742174421684915528693850944372
2025-04-16T17:38:31
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
0.08567
[]
[]
null
null
null
null
null
null
null
null
null
CO_7672610244697351192822287
7672610244697351192822287586300312672982306634524558918426156365329556510842986370116502942450123304925982720928441733300288293673284528543668813025506627
10636515796537819075925723648250054566879689230948227283578555421907340120641966053395126770092107786153750330531817980759010281942855208710521426426108974
[ [ 8.673226356506348, 0, 0 ], [ 4.336613178253174, 13.660287857055664, -4.336613178253174 ], [ 0, 0, 30.356292724609375 ] ]
[ [ 4.336613178253174, 5.122608184814453, 12.738801002502441 ], [ 4.336613178253174, 1.707535982131958, 12.738801002502441 ], [ 2.168306589126587, 1.707535982131958, 10.570494651794434 ], [ 2.168306589126587, 5.122608184814453, 10.570494651794434 ], [ 4.336613178253174, 5.122608184814453, 17.075414657592773 ], [ 4.336613178253174, 1.707535982131958, 17.075414657592773 ], [ 2.168306589126587, 1.707535982131958, 14.90710735321045 ], [ 2.168306589126587, 5.122608184814453, 14.907108306884766 ], [ 6.50492000579834, 11.952752113342285, 10.570494651794434 ], [ 6.50492000579834, 8.537680625915527, 10.570494651794434 ], [ 4.336613178253174, 8.537680625915527, 8.402188301086426 ], [ 4.336613178253174, 11.952752113342285, 8.402188301086426 ], [ 6.50492000579834, 11.952752113342285, 14.907108306884766 ], [ 6.50492000579834, 8.537680625915527, 14.90710735321045 ], [ 4.336613178253174, 8.537680625915527, 12.738801002502441 ], [ 4.336613178253174, 11.952752113342285, 12.738801002502441 ], [ 8.673226356506348, 5.122608184814453, 12.738801002502441 ], [ 8.673226356506348, 1.707535982131958, 12.738801002502441 ], [ 6.50492000579834, 1.707535982131958, 10.570494651794434 ], [ 6.50492000579834, 5.122608184814453, 10.570494651794434 ], [ 8.673226356506348, 5.122608184814453, 17.075414657592773 ], [ 8.673226356506348, 1.707535982131958, 17.075414657592773 ], [ 6.50492000579834, 1.707535982131958, 14.90710735321045 ], [ 6.50492000579834, 5.122608184814453, 14.907108306884766 ], [ 10.841532707214355, 11.952752113342285, 10.570494651794434 ], [ 10.841532707214355, 8.537680625915527, 10.570494651794434 ], [ 8.673226356506348, 8.537680625915527, 8.402188301086426 ], [ 8.673226356506348, 11.952752113342285, 8.402188301086426 ], [ 10.841532707214355, 11.952752113342285, 14.907108306884766 ], [ 10.841532707214355, 8.537680625915527, 14.90710735321045 ], [ 8.673226356506348, 8.537680625915527, 12.738801002502441 ], [ 8.673226356506348, 11.952752113342285, 12.738801002502441 ], [ 4.336613178253174, 3.415071964263916, 10.570494651794434 ], [ 0, 0, 14.907108306884766 ], [ 2.168306589126587, 0, 12.738801002502441 ], [ 2.168306589126587, 3.415071964263916, 12.738801002502441 ], [ 4.336613178253174, 3.415071964263916, 14.90710735321045 ], [ 0, 0, 19.24372100830078 ], [ 2.168306589126587, 0, 17.075414657592773 ], [ 2.168306589126587, 3.415071964263916, 17.075414657592773 ], [ 6.50492000579834, 10.245216369628906, 8.402188301086426 ], [ 2.168306589126587, 6.830143928527832, 12.738801002502441 ], [ 4.336613178253174, 6.830143928527832, 10.570494651794434 ], [ 4.336613178253174, 10.245216369628906, 10.570494651794434 ], [ 6.50492000579834, 10.245216369628906, 12.738801002502441 ], [ 2.168306589126587, 6.830143928527832, 17.075414657592773 ], [ 4.336613178253174, 6.830143928527832, 14.90710735321045 ], [ 4.336613178253174, 10.245216369628906, 14.907108306884766 ], [ 8.673226356506348, 3.415071964263916, 10.570494651794434 ], [ 4.336613178253174, 0, 14.907108306884766 ], [ 6.50492000579834, 0, 12.738801002502441 ], [ 6.50492000579834, 3.415071964263916, 12.738801002502441 ], [ 8.673226356506348, 3.415071964263916, 14.90710735321045 ], [ 4.336613178253174, 0, 19.24372100830078 ], [ 6.50492000579834, 0, 17.075414657592773 ], [ 6.50492000579834, 3.415071964263916, 17.075414657592773 ], [ 10.841532707214355, 10.245216369628906, 8.402188301086426 ], [ 6.50492000579834, 6.830143928527832, 12.738801002502441 ], [ 8.673226356506348, 6.830143928527832, 10.570494651794434 ], [ 8.673226356506348, 10.245216369628906, 10.570494651794434 ], [ 10.841532707214355, 10.245216369628906, 12.738801002502441 ], [ 6.50492000579834, 6.830143928527832, 17.075414657592773 ], [ 8.673226356506348, 6.830143928527832, 14.90710735321045 ], [ 8.673226356506348, 10.245216369628906, 14.907108306884766 ], [ 10.841532707214355, 10.245216369628906, 16.53619384765625 ], [ 10.841532707214355, 10.245216369628906, 17.906192779541016 ], [ 10.841532707214355, 10.245216369628906, 18.926193237304688 ] ]
[ true, true, true ]
HNORu32Ta32
HNORu32Ta32
A32B32CDE
[ "H", "N", "O", "Ru", "Ta" ]
[ 0.014925373134328358, 0.014925373134328358, 0.014925373134328358, 0.47761194029850745, 0.47761194029850745 ]
[ 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 8, 7, 1 ]
67
5
0
[ 0, 0, 0 ]
[ "ocp10k_29659", "ocp10k_54602", "ocp100k_144602", "ocp100k_119659", "ocp_all_479987", "ocp_all_504930" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009267778752460198934358
10092677787524601989343581846267853178946525270090980634147550158215025111443961470693082542059588371717927794573600115361371288832550943361792430856504020
2025-04-16T15:18:43
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-1.930472
[]
[]
null
null
null
null
null
null
null
null
null
CO_4121276888052913459029158
4121276888052913459029158291308661256534044954180758047061940295483729699128036637312404623487301332051210067629309992183914001365592811666664226797724976
9331615955974509095765736292544517224614640143761353001085921694301654769523746088525639702140205608766105594664762601447010428867607286128901165823846998
[ [ 8.644940376281738, 0, 0 ], [ 0, 9.005424499511719, 3.0018081665039062 ], [ 0, 0, 36.021697998046875 ] ]
[ [ 0, 6.0036163330078125, 17.510547637939453 ], [ 0, 3.0018081665039062, 14.508739471435547 ], [ 0, 0, 17.510547637939453 ], [ 4.322470188140869, 6.0036163330078125, 14.508739471435547 ], [ 4.322470188140869, 3.0018081665039062, 17.510547637939453 ], [ 4.322470188140869, 0, 14.508740425109863 ], [ 0, 6.0036163330078125, 23.514163970947266 ], [ 0, 3.0018081665039062, 20.51235580444336 ], [ 0, 0, 23.514163970947266 ], [ 4.322470188140869, 6.0036163330078125, 20.51235580444336 ], [ 4.322470188140869, 3.0018081665039062, 23.514163970947266 ], [ 4.322470188140869, 0, 20.51235580444336 ], [ 6.483705043792725, 4.502712249755859, 16.0096435546875 ], [ 6.483705043792725, 1.5009042024612427, 13.007835388183594 ], [ 6.483705043792725, 7.504520416259766, 19.011451721191406 ], [ 6.483705043792725, 7.504520416259766, 16.0096435546875 ], [ 6.483705043792725, 4.502712249755859, 19.011451721191406 ], [ 6.483705043792725, 1.5009042024612427, 16.0096435546875 ], [ 4.322470188140869, 6.0036163330078125, 17.510547637939453 ], [ 4.322470188140869, 3.0018081665039062, 14.508739471435547 ], [ 4.322470188140869, 0, 17.510547637939453 ], [ 2.1612350940704346, 7.504520416259766, 16.0096435546875 ], [ 2.1612350940704346, 4.502712249755859, 19.011451721191406 ], [ 2.1612350940704346, 1.5009042024612427, 16.0096435546875 ], [ 2.1612350940704346, 4.502712249755859, 16.0096435546875 ], [ 2.1612350940704346, 1.5009042024612427, 13.007835388183594 ], [ 2.1612350940704346, 7.504520416259766, 19.011451721191406 ], [ 0, 6.0036163330078125, 14.508739471435547 ], [ 0, 3.0018081665039062, 17.510547637939453 ], [ 0, 0, 14.508740425109863 ], [ 6.483705043792725, 4.502712249755859, 22.013259887695312 ], [ 6.483705043792725, 1.5009042024612427, 19.011451721191406 ], [ 6.483705043792725, 7.504520416259766, 25.01506805419922 ], [ 6.483705043792725, 7.504520416259766, 22.013259887695312 ], [ 6.483705043792725, 4.502712249755859, 25.01506805419922 ], [ 6.483705043792725, 1.5009042024612427, 22.013259887695312 ], [ 4.322470188140869, 6.0036163330078125, 23.514163970947266 ], [ 4.322470188140869, 3.0018081665039062, 20.51235580444336 ], [ 4.322470188140869, 0, 23.514163970947266 ], [ 2.1612350940704346, 7.504520416259766, 22.013259887695312 ], [ 2.1612350940704346, 4.502712249755859, 25.01506805419922 ], [ 2.1612350940704346, 1.5009042024612427, 22.013259887695312 ], [ 2.1612350940704346, 4.502712249755859, 22.013259887695312 ], [ 2.1612350940704346, 1.5009042024612427, 19.011451721191406 ], [ 2.1612350940704346, 7.504520416259766, 25.01506805419922 ], [ 0, 6.0036163330078125, 20.51235580444336 ], [ 0, 3.0018081665039062, 23.514163970947266 ], [ 0, 0, 20.51235580444336 ], [ 4.276647567749023, 4.495367050170898, 25.128841400146484 ], [ 3.8431379795074463, 5.811725616455078, 25.753076553344727 ], [ 3.971479654312134, 3.5687196254730225, 25.568269729614258 ], [ 3.232801675796509, 5.811725616455078, 26.631933212280273 ], [ 4.148305892944336, 6.738372325897217, 25.313648223876953 ] ]
[ true, true, true ]
C2H3Ag36Cd12
Ag36C2Cd12H3
A36B12C3D2
[ "Ag", "C", "Cd", "H" ]
[ 0.6792452830188679, 0.03773584905660377, 0.22641509433962265, 0.05660377358490566 ]
[ 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 6, 6, 1, 1, 1 ]
53
4
0
[ 0, 0, 0 ]
[ "ocp10k_26779", "ocp10k_51722", "ocp100k_141722", "ocp100k_116779", "ocp_all_502050", "ocp_all_477107" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009202545913559598040419
10092025459135595980404197108429712016813890161346290810456496199692751404906209314153269705647849542904336067935943530435780681691531320055940478984054304
2025-04-17T18:26:41
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-1.178125
[]
[]
null
null
null
null
null
null
null
null
null
CO_7815695152118241814832266
7815695152118241814832266107281320219606838335049269346459738281037048167295806991239886407801868366527809440354537739489763009412276653798001401690095938
7083563240007883639110348810852178597654526582848036251362953649523881753828391565175977645829606567555165810011847959409652918165154994755141898794864268
[ [ 8.499601364135742, 0, 0 ], [ 4.249800682067871, 7.360870361328125, 0 ], [ 0, 0, 31.229528427124023 ] ]
[ [ 4.249800205230713, 2.4536235332489014, 14.313533782958984 ], [ 0, 0, 12.578559875488281 ], [ 2.1249003410339355, 1.2268117666244507, 10.843585968017578 ], [ 4.249800205230713, 2.4536235332489014, 19.518455505371094 ], [ 0, 0, 17.78348159790039 ], [ 2.1249003410339355, 1.2268117666244507, 16.048507690429688 ], [ 6.374700546264648, 6.134058475494385, 14.313533782958984 ], [ 2.1249003410339355, 3.6804351806640625, 12.578559875488281 ], [ 4.249800682067871, 4.907247066497803, 10.843585968017578 ], [ 6.374700546264648, 6.134058475494385, 19.518455505371094 ], [ 2.1249003410339355, 3.6804351806640625, 17.78348159790039 ], [ 4.249800682067871, 4.907247066497803, 16.048507690429688 ], [ 8.499601364135742, 2.4536235332489014, 14.313533782958984 ], [ 4.249800682067871, 0, 12.578559875488281 ], [ 6.374700546264648, 1.2268117666244507, 10.843585968017578 ], [ 8.499601364135742, 2.4536235332489014, 19.518455505371094 ], [ 4.249800682067871, 0, 17.78348159790039 ], [ 6.374700546264648, 1.2268117666244507, 16.048507690429688 ], [ 10.62450122833252, 6.134058475494385, 14.313533782958984 ], [ 6.374700546264648, 3.6804351806640625, 12.578559875488281 ], [ 8.499601364135742, 4.907247066497803, 10.843585968017578 ], [ 10.62450122833252, 6.134058475494385, 19.518455505371094 ], [ 6.374700546264648, 3.6804351806640625, 17.78348159790039 ], [ 8.499601364135742, 4.907247066497803, 16.048507690429688 ], [ 4.249800205230713, 2.4536235332489014, 11.71107292175293 ], [ 0, 0, 15.181020736694336 ], [ 2.1249003410339355, 1.2268117666244507, 13.446046829223633 ], [ 4.249800205230713, 2.4536235332489014, 16.91599464416504 ], [ 0, 0, 20.385942459106445 ], [ 2.1249003410339355, 1.2268117666244507, 18.650968551635742 ], [ 6.374700546264648, 6.134058475494385, 11.71107292175293 ], [ 2.1249003410339355, 3.6804351806640625, 15.181020736694336 ], [ 4.249800682067871, 4.907247066497803, 13.446046829223633 ], [ 6.374700546264648, 6.134058475494385, 16.91599464416504 ], [ 2.1249003410339355, 3.6804351806640625, 20.385942459106445 ], [ 4.249800682067871, 4.907247066497803, 18.650968551635742 ], [ 8.499601364135742, 2.4536235332489014, 11.71107292175293 ], [ 4.249800682067871, 0, 15.181020736694336 ], [ 6.374700546264648, 1.2268117666244507, 13.446046829223633 ], [ 8.499601364135742, 2.4536235332489014, 16.91599464416504 ], [ 4.249800682067871, 0, 20.385942459106445 ], [ 6.374700546264648, 1.2268117666244507, 18.650968551635742 ], [ 10.62450122833252, 6.134058475494385, 11.71107292175293 ], [ 6.374700546264648, 3.6804351806640625, 15.181020736694336 ], [ 8.499601364135742, 4.907247066497803, 13.446046829223633 ], [ 10.62450122833252, 6.134058475494385, 16.91599464416504 ], [ 6.374700546264648, 3.6804351806640625, 20.385942459106445 ], [ 8.499601364135742, 4.907247066497803, 18.650968551635742 ], [ 8.791898727416992, 5.076004981994629, 21.730749130249023 ], [ 9.05038070678711, 4.216426372528076, 22.313167572021484 ], [ 8.176722526550293, 5.729646682739258, 22.313167572021484 ], [ 9.683560371398926, 5.590806007385254, 21.439510345458984 ], [ 8.08189868927002, 4.666086196899414, 20.57132339477539 ] ]
[ true, true, true ]
CH3Cu24OZn24
CCu24H3OZn24
A24B24C3DE
[ "C", "Cu", "H", "O", "Zn" ]
[ 0.018867924528301886, 0.4528301886792453, 0.05660377358490566, 0.018867924528301886, 0.4528301886792453 ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 6, 1, 1, 1, 8 ]
53
5
0
[ 0, 0, 0 ]
[ "ocp10k_28681", "ocp10k_53624", "ocp100k_143624", "ocp100k_118681", "ocp_all_479009", "ocp_all_503952" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009126567985971765865839
10091265679859717658658399478580361420009087121314119205702707931328721889119693781323530714483518841075801047456720764510627602674933539006049979076335069
2025-04-16T18:28:12
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
2.990795
[]
[]
null
null
null
null
null
null
null
null
null
CO_1091629706770583991189553
10916297067705839911895534159765749172594811576941410616239948514983746866552661932782585139140174337050652549373051046405076763302814633496589756630380039
3816945526305356839160878383274200109802202072587376613045831314996346014802972873130139311138852577710053121694167663578410469842950958782277612710782323
[ [ 9.114765167236328, 0, 0 ], [ 0, 13.537444114685059, -1.914483666419983 ], [ 0, 0, 32.54622268676758 ] ]
[ [ 2.278691291809082, 10.265894889831543, 13.465202331542969 ], [ 2.278691291809082, 3.0459249019622803, 16.656007766723633 ], [ 2.278691291809082, 3.9484212398529053, 12.18887996673584 ], [ 2.278691291809082, 9.363398551940918, 17.932331085205078 ], [ 2.278691291809082, 2.1434285640716553, 21.123136520385742 ], [ 0, 0.338436096906662, 13.784282684326172 ], [ 4.557382583618164, 6.655910015106201, 15.0606050491333 ], [ 0, 7.558406352996826, 10.593476295471191 ], [ 0, 12.973383903503418, 16.33692741394043 ], [ 4.557382583618164, 5.753413677215576, 19.527734756469727 ], [ 6.836074352264404, 10.265894889831543, 13.465202331542969 ], [ 6.836074352264404, 3.0459249019622803, 16.656007766723633 ], [ 6.836074352264404, 3.9484212398529053, 12.18887996673584 ], [ 6.836074352264404, 9.363398551940918, 17.932331085205078 ], [ 6.836074352264404, 2.1434285640716553, 21.123136520385742 ], [ 4.557382583618164, 0.338436096906662, 13.784282684326172 ], [ 0, 6.655910015106201, 15.0606050491333 ], [ 4.557382583618164, 7.558406352996826, 10.593476295471191 ], [ 4.557382583618164, 12.973383903503418, 16.33692741394043 ], [ 0, 5.753413677215576, 19.527734756469727 ], [ 4.557382583618164, 10.942767143249512, 18.25141143798828 ], [ 0, 12.747759819030762, 9.317153930664062 ], [ 4.557382583618164, 4.625293254852295, 16.975088119506836 ], [ 4.557382583618164, 5.52778959274292, 12.507960319519043 ], [ 0, 11.845263481140137, 13.784282684326172 ], [ 2.278691291809082, 11.394015312194824, 16.017847061157227 ], [ 2.278691291809082, 4.174045085906982, 19.20865249633789 ], [ 2.278691291809082, 5.076541423797607, 14.741524696350098 ], [ 2.278691291809082, 5.979037761688232, 10.274395942687988 ], [ 2.278691291809082, 12.29651165008545, 11.550718307495117 ], [ 2.278691291809082, 1.0153082609176636, 18.570491790771484 ], [ 2.278691291809082, 7.33278226852417, 19.84681510925293 ], [ 2.278691291809082, 8.235278129577637, 15.379685401916504 ], [ 2.278691291809082, 9.137774467468262, 10.912557601928711 ], [ 2.278691291809082, 1.9178045988082886, 14.103363037109375 ], [ 0, 1.466556429862976, 16.33692741394043 ], [ 4.557382583618164, 7.784030437469482, 17.613250732421875 ], [ 4.557382583618164, 8.68652629852295, 13.146121978759766 ], [ 0, 0.5640602111816406, 20.80405616760254 ], [ 4.557382583618164, 2.3690526485443115, 11.86979866027832 ], [ 0, 10.942767143249512, 18.25141143798828 ], [ 4.557382583618164, 12.747759819030762, 9.317153930664062 ], [ 0, 4.625293254852295, 16.975088119506836 ], [ 0, 5.52778959274292, 12.507960319519043 ], [ 4.557382583618164, 11.845263481140137, 13.784282684326172 ], [ 6.836074352264404, 11.394015312194824, 16.017847061157227 ], [ 6.836074352264404, 4.174045085906982, 19.20865249633789 ], [ 6.836074352264404, 5.076541423797607, 14.741524696350098 ], [ 6.836074352264404, 5.979037761688232, 10.274395942687988 ], [ 6.836074352264404, 12.29651165008545, 11.550718307495117 ], [ 6.836074352264404, 1.0153082609176636, 18.570491790771484 ], [ 6.836074352264404, 7.33278226852417, 19.84681510925293 ], [ 6.836074352264404, 8.235278129577637, 15.379685401916504 ], [ 6.836074352264404, 9.137774467468262, 10.912557601928711 ], [ 6.836074352264404, 1.9178045988082886, 14.103363037109375 ], [ 4.557382583618164, 1.466556429862976, 16.33692741394043 ], [ 0, 7.784030437469482, 17.613250732421875 ], [ 0, 8.68652629852295, 13.146121978759766 ], [ 4.557382583618164, 0.5640602111816406, 20.80405616760254 ], [ 0, 2.3690526485443115, 11.86979866027832 ], [ 0, 10.717143058776855, 11.231637954711914 ], [ 0, 3.4971730709075928, 14.422444343566895 ], [ 4.557382583618164, 8.912150382995605, 20.165895462036133 ], [ 4.557382583618164, 9.81464672088623, 15.698766708374023 ], [ 4.557382583618164, 2.5946767330169678, 18.889572143554688 ], [ 2.278691291809082, 13.42463207244873, 14.103363037109375 ], [ 2.278691291809082, 6.204661846160889, 17.294170379638672 ], [ 2.278691291809082, 7.107158184051514, 12.827040672302246 ], [ 2.278691291809082, 12.522135734558105, 18.570491790771484 ], [ 2.278691291809082, 0.7896841764450073, 11.550718307495117 ], [ 4.557382583618164, 10.717143058776855, 11.231637954711914 ], [ 4.557382583618164, 3.4971730709075928, 14.422444343566895 ], [ 0, 8.912150382995605, 20.165895462036133 ], [ 0, 9.81464672088623, 15.698766708374023 ], [ 0, 2.5946767330169678, 18.889572143554688 ], [ 6.836074352264404, 13.42463207244873, 14.103363037109375 ], [ 6.836074352264404, 6.204661846160889, 17.294170379638672 ], [ 6.836074352264404, 7.107158184051514, 12.827040672302246 ], [ 6.836074352264404, 12.522135734558105, 18.570491790771484 ], [ 6.836074352264404, 0.7896841764450073, 11.550718307495117 ], [ 2.278691291809082, 5.414657115936279, 21.20449447631836 ], [ 2.278691291809082, 6.590307235717773, 21.90787696838379 ], [ 1.1600826978683472, 4.691189765930176, 21.52419662475586 ], [ 3.3973000049591064, 4.691189765930176, 21.52419662475586 ] ]
[ true, true, true ]
Mo20NNb40O3Os20
Mo20NNb40O3Os20
A40B20C20D3E
[ "Mo", "N", "Nb", "O", "Os" ]
[ 0.23809523809523808, 0.011904761904761904, 0.47619047619047616, 0.03571428571428571, 0.23809523809523808 ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 7, 8, 8, 8 ]
84
5
0
[ 0, 0, 0 ]
[ "ocp10k_19177", "ocp10k_44120", "ocp100k_134120", "ocp100k_109177", "ocp_all_494448", "ocp_all_469505" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009257442774389995537713
10092574427743899955377131827147176153063292055750592336736851471032424201659924062880844577337611735647525172578033107435654500337619666521836268814335550
2025-04-16T17:52:48
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.828948
[]
[]
null
null
null
null
null
null
null
null
null
CO_9434497312789279844308684
9434497312789279844308684194118924865119594051692604030387589285912680809785510960531021502584805957627543616649067835375582705512863382638815569894588666
9578408197856711649876684818815442557516657904284359947730686260755397640890379207237143094536046026040533304071654781041315349895734554710528517952400001
[ [ 7.6906633377075195, 0, -4.440206527709961 ], [ 0, 10.63183879852295, 0 ], [ 0, 0, 35.52165222167969 ] ]
[ [ 2.563554525375366, 1.7719731330871582, 12.051989555358887 ], [ 5.127109050750732, 0, 16.492197036743164 ], [ 2.563554525375366, 5.315919399261475, 12.051989555358887 ], [ 5.127109050750732, 3.5439462661743164, 16.492197036743164 ], [ 2.563554525375366, 8.859865188598633, 12.051989555358887 ], [ 5.127109050750732, 7.087892532348633, 16.492197036743164 ], [ 6.42425012588501, 0, 13.82595157623291 ], [ 3.3829734325408936, 1.7719731330871582, 18.00528335571289 ], [ 6.787574291229248, 0, 10.068262100219727 ], [ 7.309548854827881, 1.7719731330871582, 17.246118545532227 ], [ 0.6695170998573303, 1.7719731330871582, 17.990694046020508 ], [ 6.058166980743408, 1.7719731330871582, 11.882558822631836 ], [ 0.962979257106781, 1.7719731330871582, 15.163127899169922 ], [ 2.8856921195983887, 0, 14.25275707244873 ], [ 4.308405876159668, 0, 19.55303955078125 ], [ 0.4965653717517853, 0, 20.110998153686523 ], [ 4.688804626464844, 1.7719731330871582, 14.225186347961426 ], [ 2.1695027351379395, 0, 16.701961517333984 ], [ 6.42425012588501, 3.5439462661743164, 13.82595157623291 ], [ 3.3829734325408936, 5.315919399261475, 18.00528335571289 ], [ 6.787574291229248, 3.5439462661743164, 10.068262100219727 ], [ 7.309548854827881, 5.315919399261475, 17.246118545532227 ], [ 0.6695170998573303, 5.315919399261475, 17.990694046020508 ], [ 6.058166980743408, 5.315919399261475, 11.882558822631836 ], [ 0.962979257106781, 5.315919399261475, 15.163127899169922 ], [ 2.8856921195983887, 3.5439462661743164, 14.25275707244873 ], [ 4.308405876159668, 3.5439462661743164, 19.55303955078125 ], [ 0.4965653717517853, 3.5439462661743164, 20.110998153686523 ], [ 4.688804626464844, 5.315919399261475, 14.225186347961426 ], [ 2.1695027351379395, 3.5439462661743164, 16.701961517333984 ], [ 6.42425012588501, 7.087892532348633, 13.82595157623291 ], [ 3.3829734325408936, 8.859865188598633, 18.00528335571289 ], [ 6.787574291229248, 7.087892532348633, 10.068262100219727 ], [ 7.309548854827881, 8.859865188598633, 17.246118545532227 ], [ 0.6695170998573303, 8.859865188598633, 17.990694046020508 ], [ 6.058166980743408, 8.859865188598633, 11.882558822631836 ], [ 0.962979257106781, 8.859865188598633, 15.163127899169922 ], [ 2.8856921195983887, 7.087892532348633, 14.25275707244873 ], [ 4.308405876159668, 7.087892532348633, 19.55303955078125 ], [ 0.4965653717517853, 7.087892532348633, 20.110998153686523 ], [ 4.688804626464844, 8.859865188598633, 14.225186347961426 ], [ 2.1695027351379395, 7.087892532348633, 16.701961517333984 ], [ 0, 0, 16.49219512939453 ], [ 5.484502792358398, 1.7719731330871582, 18.593202590942383 ], [ 0.9321184754371643, 0, 13.371932983398438 ], [ 4.522377014160156, 0, 12.804883003234863 ], [ 2.2361676692962646, 0, 18.85956573486328 ], [ 6.767937183380127, 1.7719731330871582, 15.132181167602539 ], [ 3.1288869380950928, 1.7719731330871582, 15.751204490661621 ], [ 0, 3.5439462661743164, 16.49219512939453 ], [ 5.484502792358398, 5.315919399261475, 18.593202590942383 ], [ 0.9321184754371643, 3.5439462661743164, 13.371932983398438 ], [ 4.522377014160156, 3.5439462661743164, 12.804883003234863 ], [ 2.2361676692962646, 3.5439462661743164, 18.85956573486328 ], [ 6.767937183380127, 5.315919399261475, 15.132181167602539 ], [ 3.1288869380950928, 5.315919399261475, 15.751204490661621 ], [ 0, 7.087892532348633, 16.49219512939453 ], [ 5.484502792358398, 8.859865188598633, 18.593202590942383 ], [ 0.9321184754371643, 7.087892532348633, 13.371932983398438 ], [ 4.522377014160156, 7.087892532348633, 12.804883003234863 ], [ 2.2361676692962646, 7.087892532348633, 18.85956573486328 ], [ 6.767937183380127, 8.859865188598633, 15.132181167602539 ], [ 3.1288869380950928, 8.859865188598633, 15.751204490661621 ], [ 2.6740376949310303, 3.5439462661743164, 20.467554092407227 ], [ 3.2318334579467773, 4.860304832458496, 20.98375701904297 ], [ 3.551097869873047, 1.474145531654358, 21.27921485900879 ], [ 4.108893394470215, 6.930105686187744, 21.7954158782959 ], [ 3.195136308670044, 2.314190149307251, 20.949796676635742 ], [ 3.752931833267212, 6.090061187744141, 21.46599769592285 ] ]
[ true, true, true ]
C2H2Co36Nb6O2P21
C2Co36H2Nb6O2P21
A36B21C6D2E2F2
[ "C", "Co", "H", "Nb", "O", "P" ]
[ 0.028985507246376812, 0.5217391304347826, 0.028985507246376812, 0.08695652173913043, 0.028985507246376812, 0.30434782608695654 ]
[ 41, 41, 41, 41, 41, 41, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 6, 6, 1, 1, 8, 8 ]
69
6
0
[ 0, 0, 0 ]
[ "ocp10k_8222", "ocp100k_8222", "ocp_all_8222" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009173977887330424159179
10091739778873304241591798422389961022640076892575255154633832541903440146154526251145562340533894578644842223678450947880399497031860430992772228954013356
2025-04-16T18:30:46
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.275428
[]
[]
null
null
null
null
null
null
null
null
null
CO_4087884866139351537803256
4087884866139351537803256925760475712305108772357984711499146520589803201733487829694010021657557546354025524788226993224002517517214081387301598606935080
1695653101230609912300104078427577481026585675503479718014568133941435929697568281984529613033139741078487572775977750587139183414641075623847674872859531
[ [ 14.121734619140625, 0, -5.532136917114258 ], [ 2.4328408241271973, 9.214311599731445, 2.5418479442596436 ], [ 0, 0, 38.30397033691406 ] ]
[ [ 0.8901205062866211, 1.36493718624115, 23.455860137939453 ], [ 5.636974334716797, 5.972093105316162, 27.17414665222168 ], [ 3.737905979156494, 7.103538990020752, 28.792158126831055 ], [ 6.051919460296631, 2.4963834285736084, 22.307802200317383 ], [ 2.1294448375701904, 1.5267577171325684, 25.15886878967285 ], [ 6.876298904418945, 6.133913516998291, 21.21636199951172 ], [ 3.471019983291626, 1.930660367012024, 26.712228775024414 ], [ 8.217873573303223, 6.537816047668457, 22.76972198486328 ], [ 5.6323442459106445, 3.5375776290893555, 23.987503051757812 ], [ 3.318330764770508, 8.144733428955078, 22.811065673828125 ], [ 5.163854598999023, 8.126968383789062, 25.607755661010742 ], [ 7.477867603302002, 3.519813060760498, 26.784194946289062 ], [ 6.452467918395996, 7.926383018493652, 23.881502151489258 ], [ 1.7056137323379517, 3.3192272186279297, 27.824010848999023 ], [ 6.525039196014404, 0.3415077328681946, 23.87419319152832 ], [ 4.211025714874268, 4.948663234710693, 22.69775390625 ], [ 6.056549549102783, 4.930898666381836, 25.49444580078125 ], [ 1.3096956014633179, 0.32374307513237, 21.776159286499023 ], [ 2.498581647872925, 6.941718578338623, 27.089149475097656 ], [ 4.812594890594482, 2.3345630168914795, 20.604793548583984 ], [ 7.0608673095703125, 8.84139347076416, 22.181501388549805 ], [ 2.3140132427215576, 4.234238147735596, 26.124008178710938 ], [ 5.236425876617432, 0.5420935153961182, 25.600446701049805 ], [ 2.922412633895874, 5.149249076843262, 24.424007415771484 ], [ 0.8901205062866211, 1.36493718624115, 15.795065879821777 ], [ 5.636974334716797, 5.972093105316162, 19.51335334777832 ], [ 3.737905979156494, 7.103538990020752, 21.131364822387695 ], [ 6.051919460296631, 2.4963834285736084, 14.647008895874023 ], [ 2.1294448375701904, 1.5267577171325684, 17.49807357788086 ], [ 6.876298904418945, 6.133913516998291, 13.555566787719727 ], [ 3.471019983291626, 1.930660367012024, 19.051433563232422 ], [ 8.217873573303223, 6.537816047668457, 15.108926773071289 ], [ 5.6323442459106445, 3.5375776290893555, 16.326709747314453 ], [ 3.318330764770508, 8.144733428955078, 15.150270462036133 ], [ 5.163854598999023, 8.126968383789062, 17.946962356567383 ], [ 7.477867603302002, 3.519813060760498, 19.123401641845703 ], [ 6.452467918395996, 7.926383018493652, 16.2207088470459 ], [ 1.7056137323379517, 3.3192272186279297, 20.16321563720703 ], [ 6.525039196014404, 0.3415077328681946, 16.213397979736328 ], [ 4.211025714874268, 4.948663234710693, 15.036959648132324 ], [ 6.056549549102783, 4.930898666381836, 17.83365249633789 ], [ 1.3096956014633179, 0.32374307513237, 14.115365028381348 ], [ 2.498581647872925, 6.941718578338623, 19.428356170654297 ], [ 4.812594890594482, 2.3345630168914795, 12.944000244140625 ], [ 7.0608673095703125, 8.84139347076416, 14.520707130432129 ], [ 2.3140132427215576, 4.234238147735596, 18.463214874267578 ], [ 5.236425876617432, 0.5420935153961182, 17.939653396606445 ], [ 2.922412633895874, 5.149249076843262, 16.763214111328125 ], [ 7.950987815856934, 1.36493718624115, 20.689790725708008 ], [ 12.69784164428711, 5.972093105316162, 24.408077239990234 ], [ 10.798772811889648, 7.103538990020752, 26.026090621948242 ], [ 13.112786293029785, 2.4963834285736084, 19.54173469543457 ], [ 9.190312385559082, 1.5267577171325684, 22.392799377441406 ], [ 13.937166213989258, 6.133913516998291, 18.450292587280273 ], [ 10.53188705444336, 1.930660367012024, 23.94615936279297 ], [ 15.278740882873535, 6.537816047668457, 20.003652572631836 ], [ 12.693211555480957, 3.5375776290893555, 21.221435546875 ], [ 10.37919807434082, 8.144733428955078, 20.04499626159668 ], [ 12.224721908569336, 8.126968383789062, 22.84168815612793 ], [ 14.538735389709473, 3.519813060760498, 24.01812744140625 ], [ 13.513335227966309, 7.926383018493652, 21.115434646606445 ], [ 8.766481399536133, 3.3192272186279297, 25.057941436767578 ], [ 13.585906028747559, 0.3415077328681946, 21.108123779296875 ], [ 11.271893501281738, 4.948663234710693, 19.931686401367188 ], [ 13.117417335510254, 4.930898666381836, 22.728378295898438 ], [ 8.370562553405762, 0.32374307513237, 19.010089874267578 ], [ 9.559449195861816, 6.941718578338623, 24.32308006286621 ], [ 11.873461723327637, 2.3345630168914795, 17.838726043701172 ], [ 14.121734619140625, 8.84139347076416, 19.415433883666992 ], [ 9.37488079071045, 4.234238147735596, 23.357940673828125 ], [ 12.297293663024902, 0.5420935153961182, 22.834379196166992 ], [ 9.983280181884766, 5.149249076843262, 21.657939910888672 ], [ 7.950987815856934, 1.36493718624115, 13.028997421264648 ], [ 12.69784164428711, 5.972093105316162, 16.747283935546875 ], [ 10.798772811889648, 7.103538990020752, 18.36529541015625 ], [ 13.112786293029785, 2.4963834285736084, 11.880940437316895 ], [ 9.190312385559082, 1.5267577171325684, 14.732006072998047 ], [ 13.937166213989258, 6.133913516998291, 10.789498329162598 ], [ 10.53188705444336, 1.930660367012024, 16.28536605834961 ], [ 15.278740882873535, 6.537816047668457, 12.34285831451416 ], [ 12.693211555480957, 3.5375776290893555, 13.560641288757324 ], [ 10.37919807434082, 8.144733428955078, 12.384202003479004 ], [ 12.224721908569336, 8.126968383789062, 15.180893898010254 ], [ 14.538735389709473, 3.519813060760498, 16.357332229614258 ], [ 13.513335227966309, 7.926383018493652, 13.45464038848877 ], [ 8.766481399536133, 3.3192272186279297, 17.39714813232422 ], [ 13.585906028747559, 0.3415077328681946, 13.447330474853516 ], [ 11.271893501281738, 4.948663234710693, 12.270891189575195 ], [ 13.117417335510254, 4.930898666381836, 15.067583084106445 ], [ 8.370562553405762, 0.32374307513237, 11.349296569824219 ], [ 9.559449195861816, 6.941718578338623, 16.66228675842285 ], [ 11.873461723327637, 2.3345630168914795, 10.177931785583496 ], [ 14.121734619140625, 8.84139347076416, 11.754638671875 ], [ 9.37488079071045, 4.234238147735596, 15.69714641571045 ], [ 12.297293663024902, 0.5420935153961182, 15.173583984375 ], [ 9.983280181884766, 5.149249076843262, 13.997145652770996 ], [ 8.200091361999512, 8.406903266906738, 25.113998413085938 ], [ 3.4532370567321777, 3.7997477054595947, 21.39571189880371 ], [ 3.488802909851074, 0.06157297641038895, 24.367950439453125 ], [ 8.23565673828125, 4.668728828430176, 20.425443649291992 ], [ 8.200091361999512, 8.406903266906738, 17.453205108642578 ], [ 3.4532370567321777, 3.7997477054595947, 13.734917640686035 ], [ 3.488802909851074, 0.06157297641038895, 16.707157135009766 ], [ 8.23565673828125, 4.668728828430176, 12.764649391174316 ], [ 15.260958671569824, 8.406903266906738, 22.347930908203125 ], [ 10.514103889465332, 3.7997477054595947, 18.6296443939209 ], [ 10.549670219421387, 0.06157297641038895, 21.601882934570312 ], [ 15.296524047851562, 4.668728828430176, 17.659374237060547 ], [ 15.260958671569824, 8.406903266906738, 14.68713665008545 ], [ 10.514103889465332, 3.7997477054595947, 10.968849182128906 ], [ 10.549670219421387, 0.06157297641038895, 13.94108772277832 ], [ 15.296524047851562, 4.668728828430176, 9.998580932617188 ], [ 8.079632759094238, 2.205728769302368, 28.774839401245117 ], [ 8.27743148803711, 2.7004382610321045, 29.702760696411133 ], [ 8.143575668334961, 1.139446496963501, 28.712766647338867 ] ]
[ true, true, true ]
CH2S16Ta96
CH2S16Ta96
A96B16C2D
[ "C", "H", "S", "Ta" ]
[ 0.008695652173913044, 0.017391304347826087, 0.1391304347826087, 0.8347826086956521 ]
[ 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 6, 1, 1 ]
115
4
0
[ 0, 0, 0 ]
[ "ocp10k_22949", "ocp10k_47892", "ocp100k_112949", "ocp100k_137892", "ocp_all_498220", "ocp_all_473277" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009389180725157971236067
1009389180725157971236067522283728987604135816855043152287179836630768300100946357651626815906957825634038846723490590734599189249838262324826689334662942
2025-04-16T16:49:48
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.622074
[]
[]
null
null
null
null
null
null
null
null
null
CO_2145175985112034145026202
21451759851120341450262021909641432485122986792417058560058654233831819267298298076484290951825864654157105822710630311871166273189182550060770281708912
12471424876746782949462475563979754476764674446870967013764620536197138174762044619478457694584170479853177099348397762931548560903306100359789383403039729
[ [ 8.784512519836426, 0, -5.071740627288818 ], [ 0, 17.52659797668457, -6.7623209953308105 ], [ 0, 0, 37.19276809692383 ] ]
[ [ 1.9521139860153198, 13.14494800567627, 9.579955101013184 ], [ 0.9760569930076599, 4.381649494171143, 14.651695251464844 ], [ 1.9521139860153198, 13.14494800567627, 12.961115837097168 ], [ 0.9760569930076599, 4.381649494171143, 18.032855987548828 ], [ 1.9521139860153198, 13.14494800567627, 16.342275619506836 ], [ 0.9760569930076599, 4.381649494171143, 21.414016723632812 ], [ 4.880284786224365, 13.14494800567627, 7.889374256134033 ], [ 3.9042279720306396, 4.381649494171143, 12.961115837097168 ], [ 4.880284786224365, 13.14494800567627, 11.270535469055176 ], [ 3.9042279720306396, 4.381649494171143, 16.342275619506836 ], [ 4.880284786224365, 13.14494800567627, 14.65169620513916 ], [ 3.9042279720306396, 4.381649494171143, 19.72343635559082 ], [ 7.808455944061279, 13.14494800567627, 6.198794364929199 ], [ 6.832398891448975, 4.381649494171143, 11.270535469055176 ], [ 7.808455944061279, 13.14494800567627, 9.579955101013184 ], [ 6.832398891448975, 4.381649494171143, 14.65169620513916 ], [ 7.808455944061279, 13.14494800567627, 12.961115837097168 ], [ 6.832398891448975, 4.381649494171143, 18.032855987548828 ], [ 0, 14.715636253356934, 9.579955101013184 ], [ 0, 11.574259757995605, 9.579955101013184 ], [ 0, 5.952337741851807, 12.961115837097168 ], [ 0, 2.8109612464904785, 12.961115837097168 ], [ 0, 14.715636253356934, 12.961115837097168 ], [ 0, 11.574259757995605, 12.961115837097168 ], [ 0, 5.952337741851807, 16.342275619506836 ], [ 0, 2.8109612464904785, 16.342275619506836 ], [ 0, 14.715636253356934, 16.342275619506836 ], [ 0, 11.574259757995605, 16.342275619506836 ], [ 0, 5.952337741851807, 19.72343635559082 ], [ 0, 2.8109612464904785, 19.72343635559082 ], [ 2.928170919418335, 14.715636253356934, 7.889374732971191 ], [ 2.928170919418335, 11.574259757995605, 7.889374732971191 ], [ 2.928170919418335, 5.952337741851807, 11.270535469055176 ], [ 2.928170919418335, 2.8109612464904785, 11.270535469055176 ], [ 2.928170919418335, 14.715636253356934, 11.270535469055176 ], [ 2.928170919418335, 11.574259757995605, 11.270535469055176 ], [ 2.928170919418335, 5.952337741851807, 14.65169620513916 ], [ 2.928170919418335, 2.8109612464904785, 14.65169620513916 ], [ 2.928170919418335, 14.715636253356934, 14.65169620513916 ], [ 2.928170919418335, 11.574259757995605, 14.65169620513916 ], [ 2.928170919418335, 5.952337741851807, 18.032855987548828 ], [ 2.928170919418335, 2.8109612464904785, 18.032855987548828 ], [ 5.85634183883667, 14.715636253356934, 6.198794364929199 ], [ 5.85634183883667, 11.574259757995605, 6.198794364929199 ], [ 5.85634183883667, 5.952337741851807, 9.579955101013184 ], [ 5.85634183883667, 2.8109612464904785, 9.579955101013184 ], [ 5.85634183883667, 14.715636253356934, 9.579955101013184 ], [ 5.85634183883667, 11.574259757995605, 9.579955101013184 ], [ 5.85634183883667, 5.952337741851807, 12.961115837097168 ], [ 5.85634183883667, 2.8109612464904785, 12.961115837097168 ], [ 5.85634183883667, 14.715636253356934, 12.961115837097168 ], [ 5.85634183883667, 11.574259757995605, 12.961115837097168 ], [ 5.85634183883667, 5.952337741851807, 16.342275619506836 ], [ 5.85634183883667, 2.8109612464904785, 16.342275619506836 ], [ 7.488154411315918, 10.93551254272461, 12.643412590026855 ], [ 7.837106704711914, 9.606612205505371, 13.087700843811035 ] ]
[ true, true, true ]
C2Nb18S36
CNb9S18
A18B9C
[ "C", "Nb", "S" ]
[ 0.03571428571428571, 0.32142857142857145, 0.6428571428571429 ]
[ 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 6, 6 ]
56
3
0
[ 0, 0, 0 ]
[ "ocp10k_21932", "ocp10k_46875", "ocp100k_136875", "ocp100k_111932", "ocp_all_497203", "ocp_all_472260" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009369430733700500643436
10093694307337005006434365228422266621562224014630596353214799223084993116367175516789299234545340254404688664285278326295211267019843053544254430846844325
2025-04-16T20:18:09
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
0.85492
[]
[]
null
null
null
null
null
null
null
null
null
CO_4946147778939528826453012
4946147778939528826453012763928105473056556523191387188540742287038970863047739572708007160435282574061769387970546943468785187828623294862614168473485050
7857807018614281412344612979625772711547015393544921662218157450305602293485972223296299921058897648208752442593784038177910164875594549280914874942007586
[ [ 22.663713455200195, 0, -8.089681625366211 ], [ 0, 10.212029457092285, 2.7479124069213867 ], [ 0, 0, 32.358726501464844 ] ]
[ [ 22.659404754638672, 6.886882781982422, 18.320825576782227 ], [ 11.327548027038574, 6.886882781982422, 18.320825576782227 ], [ 16.99347686767578, 8.431160926818848, 17.478330612182617 ], [ 5.661619186401367, 8.431160926818848, 25.568012237548828 ], [ 11.336166381835938, 3.325146436691284, 20.149215698242188 ], [ 0.004309278447180986, 3.325146436691284, 28.2388973236084 ], [ 17.002094268798828, 1.7808680534362793, 20.991710662841797 ], [ 5.6702375411987305, 1.7808680534362793, 20.991710662841797 ], [ 19.448169708251953, 5.180168628692627, 19.372520446777344 ], [ 8.116312026977539, 5.180168628692627, 19.372520446777344 ], [ 13.78223991394043, 10.137874603271484, 24.516319274902344 ], [ 2.450383424758911, 10.137874603271484, 24.516319274902344 ], [ 14.547401428222656, 5.0318603515625, 19.097522735595703 ], [ 3.2155449390411377, 5.0318603515625, 27.187204360961914 ], [ 20.213329315185547, 0.07415403425693512, 13.953722953796387 ], [ 8.881473541259766, 0.07415403425693512, 22.04340362548828 ], [ 12.391729354858398, 5.791409969329834, 20.559186935424805 ], [ 1.0598723888397217, 5.791409969329834, 28.648868560791016 ], [ 18.05765724182129, 9.526633262634277, 23.329652786254883 ], [ 6.72580099105835, 9.526633262634277, 23.329652786254883 ], [ 21.60384178161621, 4.420619010925293, 17.910856246948242 ], [ 10.271984100341797, 4.420619010925293, 26.000537872314453 ], [ 15.937912940979004, 0.6853956580162048, 15.140389442443848 ], [ 4.606056213378906, 0.6853956580162048, 23.230070114135742 ], [ 18.986881256103516, 2.402770519256592, 14.601921081542969 ], [ 7.655025482177734, 2.402770519256592, 22.69160270690918 ], [ 13.320953369140625, 2.7032439708709717, 18.449323654174805 ], [ 1.9890968799591064, 2.7032439708709717, 26.539005279541016 ], [ 15.008687973022461, 7.809258460998535, 23.868120193481445 ], [ 3.6768314838409424, 7.809258460998535, 23.868120193481445 ], [ 20.67461585998535, 7.508785247802734, 20.02071762084961 ], [ 9.34276008605957, 7.508785247802734, 20.02071762084961 ], [ 20.712100982666016, 4.3961501121521, 21.645124435424805 ], [ 9.380244255065918, 4.3961501121521, 21.645124435424805 ], [ 15.046172142028809, 0.709864616394043, 19.49580192565918 ], [ 3.71431565284729, 0.709864616394043, 19.49580192565918 ], [ 13.283469200134277, 5.815878868103027, 24.91459846496582 ], [ 1.9516127109527588, 5.815878868103027, 24.91459846496582 ], [ 18.949398040771484, 9.502164840698242, 18.974239349365234 ], [ 7.617541313171387, 9.502164840698242, 27.063920974731445 ], [ 15.657526969909668, 4.082491397857666, 21.393909454345703 ], [ 4.3256707191467285, 4.082491397857666, 21.393909454345703 ], [ 21.323455810546875, 1.0235233306884766, 19.74701690673828 ], [ 9.991599082946777, 1.0235233306884766, 19.74701690673828 ], [ 18.338043212890625, 6.129537582397461, 17.076133728027344 ], [ 7.006186485290527, 6.129537582397461, 25.165815353393555 ], [ 12.672114372253418, 9.188506126403809, 18.723024368286133 ], [ 1.3402578830718994, 9.188506126403809, 26.812705993652344 ], [ 17.610071182250977, 6.100223541259766, 21.11801528930664 ], [ 6.278214454650879, 6.100223541259766, 21.11801528930664 ], [ 11.94414234161377, 9.217820167541504, 22.770822525024414 ], [ 0.612285852432251, 9.217820167541504, 22.770822525024414 ], [ 16.385499954223633, 4.111805438995361, 17.352025985717773 ], [ 5.053642749786377, 4.111805438995361, 25.441707611083984 ], [ 22.051427841186523, 0.9942091107368469, 15.69921875 ], [ 10.719571113586426, 0.9942091107368469, 23.78890037536621 ], [ 15.65725326538086, 7.453745365142822, 19.60190773010254 ], [ 4.3253960609436035, 7.453745365142822, 27.69158935546875 ], [ 21.32318115234375, 7.864298343658447, 16.197248458862305 ], [ 9.991324424743652, 7.864298343658447, 24.286930084228516 ], [ 18.33831787109375, 2.758283853530884, 18.868133544921875 ], [ 7.006460666656494, 2.758283853530884, 18.868133544921875 ], [ 12.672389030456543, 2.347730875015259, 22.27279281616211 ], [ 1.3405324220657349, 2.347730875015259, 22.27279281616211 ], [ 17.44106674194336, 3.300645351409912, 20.703262329101562 ], [ 18.298837661743164, 3.068866729736328, 21.8109188079834 ] ]
[ true, true, true ]
Cr16N2Te48
Cr8NTe24
A24B8C
[ "Cr", "N", "Te" ]
[ 0.24242424242424243, 0.030303030303030304, 0.7272727272727273 ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 7, 7 ]
66
3
0
[ 0, 0, 0 ]
[ "ocp10k_4194", "ocp100k_4194", "ocp_all_4194" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009472454546873932817119
10094724545468739328171195559858904825199997708883069118033314414111463261873678580295897318438002126094122669305560479658510565917445021387735533783646390
2025-04-16T20:09:34
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-5.040348
[]
[]
null
null
null
null
null
null
null
null
null
CO_9367837391241137082037775
9367837391241137082037775959453280909881394982277959611916909115415655677375912467984222963912004511379837075134034363564814130802206060811347898814168234
4089588052644620074234118156033708251764486407022459441671791972877887504303019957296569125523073564718824602610159840707161754680768607072195124561392858
[ [ 11.885186195373535, 0, 0 ], [ 0, 11.205461502075195, 0 ], [ 0, 0, 33.61638259887695 ] ]
[ [ 0, 2.801365375518799, 13.306485176086426 ], [ 0, 0, 16.107851028442383 ], [ 0, 2.801365375518799, 18.909215927124023 ], [ 0, 0, 21.710580825805664 ], [ 0, 8.404095649719238, 13.306485176086426 ], [ 0, 5.602730751037598, 16.107851028442383 ], [ 0, 8.404095649719238, 18.909215927124023 ], [ 0, 5.602730751037598, 21.710580825805664 ], [ 3.961728811264038, 2.801365375518799, 13.306485176086426 ], [ 3.961728811264038, 0, 16.107851028442383 ], [ 3.961728811264038, 2.801365375518799, 18.909215927124023 ], [ 3.961728811264038, 0, 21.710580825805664 ], [ 3.961728811264038, 8.404095649719238, 13.306485176086426 ], [ 3.961728811264038, 5.602730751037598, 16.107851028442383 ], [ 3.961728811264038, 8.404095649719238, 18.909215927124023 ], [ 3.961728811264038, 5.602730751037598, 21.710580825805664 ], [ 7.923457622528076, 2.801365375518799, 13.306485176086426 ], [ 7.923457622528076, 0, 16.107851028442383 ], [ 7.923457622528076, 2.801365375518799, 18.909215927124023 ], [ 7.923457622528076, 0, 21.710580825805664 ], [ 7.923457622528076, 8.404095649719238, 13.306485176086426 ], [ 7.923457622528076, 5.602730751037598, 16.107851028442383 ], [ 7.923457622528076, 8.404095649719238, 18.909215927124023 ], [ 7.923457622528076, 5.602730751037598, 21.710580825805664 ], [ 1.9808645248413086, 1.4006826877593994, 11.905802726745605 ], [ 1.9808645248413086, 4.202047824859619, 14.707168579101562 ], [ 1.9808645248413086, 4.202047824859619, 11.905802726745605 ], [ 1.9808645248413086, 1.4006826877593994, 14.707168579101562 ], [ 0, 2.801365375518799, 16.107851028442383 ], [ 0, 0, 13.306485176086426 ], [ 1.9808645248413086, 1.4006826877593994, 17.508533477783203 ], [ 1.9808645248413086, 4.202047824859619, 20.309898376464844 ], [ 1.9808645248413086, 4.202047824859619, 17.508533477783203 ], [ 1.9808645248413086, 1.4006826877593994, 20.309898376464844 ], [ 0, 2.801365375518799, 21.710580825805664 ], [ 0, 0, 18.909215927124023 ], [ 1.9808645248413086, 7.003413200378418, 11.905802726745605 ], [ 1.9808645248413086, 9.804779052734375, 14.707168579101562 ], [ 1.9808645248413086, 9.804779052734375, 11.905802726745605 ], [ 1.9808645248413086, 7.003413200378418, 14.707168579101562 ], [ 0, 8.404095649719238, 16.107851028442383 ], [ 0, 5.602730751037598, 13.306485176086426 ], [ 1.9808645248413086, 7.003413200378418, 17.508533477783203 ], [ 1.9808645248413086, 9.804779052734375, 20.309898376464844 ], [ 1.9808645248413086, 9.804779052734375, 17.508533477783203 ], [ 1.9808645248413086, 7.003413200378418, 20.309898376464844 ], [ 0, 8.404095649719238, 21.710580825805664 ], [ 0, 5.602730751037598, 18.909215927124023 ], [ 5.942593097686768, 1.4006826877593994, 11.905802726745605 ], [ 5.942593097686768, 4.202047824859619, 14.707168579101562 ], [ 5.942593097686768, 4.202047824859619, 11.905802726745605 ], [ 5.942593097686768, 1.4006826877593994, 14.707168579101562 ], [ 3.961728811264038, 2.801365375518799, 16.107851028442383 ], [ 3.961728811264038, 0, 13.306485176086426 ], [ 5.942593097686768, 1.4006826877593994, 17.508533477783203 ], [ 5.942593097686768, 4.202047824859619, 20.309898376464844 ], [ 5.942593097686768, 4.202047824859619, 17.508533477783203 ], [ 5.942593097686768, 1.4006826877593994, 20.309898376464844 ], [ 3.961728811264038, 2.801365375518799, 21.710580825805664 ], [ 3.961728811264038, 0, 18.909215927124023 ], [ 5.942593097686768, 7.003413200378418, 11.905802726745605 ], [ 5.942593097686768, 9.804779052734375, 14.707168579101562 ], [ 5.942593097686768, 9.804779052734375, 11.905802726745605 ], [ 5.942593097686768, 7.003413200378418, 14.707168579101562 ], [ 3.961728811264038, 8.404095649719238, 16.107851028442383 ], [ 3.961728811264038, 5.602730751037598, 13.306485176086426 ], [ 5.942593097686768, 7.003413200378418, 17.508533477783203 ], [ 5.942593097686768, 9.804779052734375, 20.309898376464844 ], [ 5.942593097686768, 9.804779052734375, 17.508533477783203 ], [ 5.942593097686768, 7.003413200378418, 20.309898376464844 ], [ 3.961728811264038, 8.404095649719238, 21.710580825805664 ], [ 3.961728811264038, 5.602730751037598, 18.909215927124023 ], [ 9.904322624206543, 1.4006826877593994, 11.905802726745605 ], [ 9.904322624206543, 4.202047824859619, 14.707168579101562 ], [ 9.904322624206543, 4.202047824859619, 11.905802726745605 ], [ 9.904322624206543, 1.4006826877593994, 14.707168579101562 ], [ 7.923457622528076, 2.801365375518799, 16.107851028442383 ], [ 7.923457622528076, 0, 13.306485176086426 ], [ 9.904322624206543, 1.4006826877593994, 17.508533477783203 ], [ 9.904322624206543, 4.202047824859619, 20.309898376464844 ], [ 9.904322624206543, 4.202047824859619, 17.508533477783203 ], [ 9.904322624206543, 1.4006826877593994, 20.309898376464844 ], [ 7.923457622528076, 2.801365375518799, 21.710580825805664 ], [ 7.923457622528076, 0, 18.909215927124023 ], [ 9.904322624206543, 7.003413200378418, 11.905802726745605 ], [ 9.904322624206543, 9.804779052734375, 14.707168579101562 ], [ 9.904322624206543, 9.804779052734375, 11.905802726745605 ], [ 9.904322624206543, 7.003413200378418, 14.707168579101562 ], [ 7.923457622528076, 8.404095649719238, 16.107851028442383 ], [ 7.923457622528076, 5.602730751037598, 13.306485176086426 ], [ 9.904322624206543, 7.003413200378418, 17.508533477783203 ], [ 9.904322624206543, 9.804779052734375, 20.309898376464844 ], [ 9.904322624206543, 9.804779052734375, 17.508533477783203 ], [ 9.904322624206543, 7.003413200378418, 20.309898376464844 ], [ 7.923457622528076, 8.404095649719238, 21.710580825805664 ], [ 7.923457622528076, 5.602730751037598, 18.909215927124023 ], [ 1.9808645248413086, 4.202047824859619, 22.289899826049805 ], [ 1.9808645248413086, 4.202047824859619, 23.809898376464844 ], [ 1.9808645248413086, 3.19323468208313, 24.16654396057129 ], [ 1.1072064638137817, 4.706454753875732, 24.16654396057129 ], [ 2.854522228240967, 4.706454753875732, 24.16654396057129 ] ]
[ true, true, true ]
C2H3Ta24Zn72
C2H3Ta24Zn72
A72B24C3D2
[ "C", "H", "Ta", "Zn" ]
[ 0.019801980198019802, 0.0297029702970297, 0.2376237623762376, 0.7128712871287128 ]
[ 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 6, 6, 1, 1, 1 ]
101
4
0
[ 0, 0, 0 ]
[ "ocp10k_14358", "ocp10k_39301", "ocp100k_104358", "ocp100k_129301", "ocp_all_489629", "ocp_all_464686" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009448830296262590176126
10094488302962625901761264056653757155378093433018436401678387625091737602409265869635643743787925418493839264987879966585993242219101103862812293046593506
2025-04-16T15:43:08
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-1.470433
[]
[]
null
null
null
null
null
null
null
null
null
CO_6062068905726141576446392
6062068905726141576446392863502991638919584996094450073082795095850292371540399162851995434550134792961673790670022182670034528558149158163636950623553225
12668479866277689621897256969126146049737701396243256741395480656382492019930825220703529967841518041068180438624963180694262150892814837304288632166292299
[ [ 15.4824800491333, 0, 0 ], [ -7.74124002456665, 13.189123153686523, 4.106180191040039 ], [ 0, 0, 33.21908187866211 ] ]
[ [ -2.580413341522217, 7.020877361297607, 16.79233169555664 ], [ 12.902067184448242, 1.7452282905578613, 12.935253143310547 ], [ -2.580413341522217, 12.296526908874512, 20.6494083404541 ], [ 5.160826683044434, 9.65870189666748, 24.257383346557617 ], [ 5.160826683044434, 4.383052825927734, 20.400304794311523 ], [ 2.580413341522217, 7.020877361297607, 16.79233169555664 ], [ 2.580413341522217, 1.7452282905578613, 12.935253143310547 ], [ 2.580413341522217, 12.296526908874512, 20.6494083404541 ], [ -5.160826683044434, 9.65870189666748, 24.257383346557617 ], [ 10.321653366088867, 4.383052825927734, 20.400304794311523 ], [ 2.580413341522217, 9.65870189666748, 18.720869064331055 ], [ 2.580413341522217, 4.383052825927734, 14.863792419433594 ], [ 10.321653366088867, 1.7452282905578613, 18.47176742553711 ], [ -5.160826683044434, 12.296526908874512, 15.112895011901855 ], [ 10.321653366088867, 7.020877361297607, 22.32884407043457 ], [ -2.580413341522217, 9.65870189666748, 18.720869064331055 ], [ 12.902067184448242, 4.383052825927734, 14.863792419433594 ], [ 5.160826683044434, 1.7452282905578613, 18.47176742553711 ], [ 5.160826683044434, 12.296526908874512, 15.112895011901855 ], [ 5.160826683044434, 7.020877361297607, 22.32884407043457 ], [ 8.108147397933863e-8, 9.678360939025879, 15.925724029541016 ], [ 7.908146670843053e-8, 4.402711868286133, 23.141672134399414 ], [ 7.74124002456665, 1.7648870944976807, 15.676620483398438 ], [ 7.74124002456665, 12.31618595123291, 23.390775680541992 ], [ 7.74124002456665, 7.040536403656006, 19.53369903564453 ], [ -1.906463623046875, 6.351592063903809, 20.47602653503418 ], [ 13.576016426086426, 1.0759426355361938, 16.618947982788086 ], [ -1.906463623046875, 11.627241134643555, 24.33310317993164 ], [ 5.834776401519775, 8.989416122436523, 16.868051528930664 ], [ 5.834776401519775, 3.7137672901153564, 13.010973930358887 ], [ 1.9064635038375854, 6.351592063903809, 20.47602653503418 ], [ 1.9064635038375854, 1.0759426355361938, 16.618947982788086 ], [ 1.9064635038375854, 11.627241134643555, 24.33310317993164 ], [ 9.647703170776367, 8.989416122436523, 16.868051528930664 ], [ 9.647703170776367, 3.7137672901153564, 13.010973930358887 ], [ 1.6541636949085614e-9, 4.363393783569336, 17.658937454223633 ], [ 7.74124002456665, 12.276867866516113, 17.90804100036621 ], [ 3.6541629722108837e-9, 9.639042854309082, 21.516016006469727 ], [ 7.74124002456665, 7.001218795776367, 14.050963401794434 ], [ 7.74124002456665, 1.7255693674087524, 21.26691246032715 ], [ 9.647704124450684, 5.052338600158691, 16.716609954833984 ], [ 1.9064635038375854, 12.965812683105469, 16.965713500976562 ], [ -5.834776401519775, 10.327987670898438, 20.573688507080078 ], [ 1.9064635038375854, 7.6901631355285645, 24.181663513183594 ], [ 1.9064635038375854, 2.4145138263702393, 20.3245849609375 ], [ 5.834776401519775, 5.052338600158691, 16.716609954833984 ], [ -1.9064635038375854, 12.965812683105469, 16.965713500976562 ], [ 5.834776401519775, 10.327987670898438, 20.573688507080078 ], [ -1.9064635038375854, 7.6901631355285645, 24.181663513183594 ], [ 13.576016426086426, 2.4145138263702393, 20.3245849609375 ], [ 2.9547806423835254e-9, 7.794193744659424, 18.502857208251953 ], [ 9.547806989473884e-10, 2.5185446739196777, 14.645780563354492 ], [ 4.954780141730453e-9, 13.069843292236328, 22.359935760498047 ], [ 7.74124002456665, 10.432018280029297, 14.894883155822754 ], [ 7.74124002456665, 5.156369209289551, 22.11083221435547 ], [ 10.811278343200684, 7.293675422668457, 19.187458038330078 ], [ 10.811278343200684, 2.018026113510132, 15.330381393432617 ], [ -4.671201705932617, 12.569324493408203, 23.044536590576172 ], [ 3.070038318634033, 9.931500434875488, 15.579483985900879 ], [ 3.070038318634033, 4.655850887298584, 22.795433044433594 ], [ 4.671202182769775, 7.293675422668457, 19.187458038330078 ], [ 4.671202182769775, 2.018026113510132, 15.330381393432617 ], [ 4.671202182769775, 12.569324493408203, 23.044536590576172 ], [ -3.070038080215454, 9.931500434875488, 15.579483985900879 ], [ 12.412442207336426, 4.655850887298584, 22.795433044433594 ], [ -7.504394972102091e-8, 6.247560977935791, 15.081804275512695 ], [ -7.704394988650165e-8, 0.9719119071960449, 11.224726676940918 ], [ -7.304394955554017e-8, 11.523210525512695, 18.938880920410156 ], [ 7.74124002456665, 8.885385513305664, 22.546855926513672 ], [ 7.74124002456665, 3.609736442565918, 18.68977928161621 ], [ 12.412442207336426, 4.110254764556885, 18.005178451538086 ], [ 4.671201705932617, 12.023728370666504, 18.25428009033203 ], [ -3.070038080215454, 9.385904312133789, 21.862255096435547 ], [ 4.671201705932617, 6.748079299926758, 14.397202491760254 ], [ 4.671201705932617, 1.4724302291870117, 21.61315155029297 ], [ 3.070038318634033, 4.110254764556885, 18.005178451538086 ], [ -4.671201705932617, 12.023728370666504, 18.25428009033203 ], [ 3.070038318634033, 9.385904312133789, 21.862255096435547 ], [ 10.811278343200684, 6.748079299926758, 14.397202491760254 ], [ 10.811278343200684, 1.4724302291870117, 21.61315155029297 ], [ -1.7899038791656494, 10.891243934631348, 26.886594772338867 ] ]
[ true, true, true ]
CAl30Y50
Al30CY50
A50B30C
[ "Al", "C", "Y" ]
[ 0.37037037037037035, 0.012345679012345678, 0.6172839506172839 ]
[ 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 6 ]
81
3
0
[ 0, 0, 0 ]
[ "ocp10k_15265", "ocp10k_40208", "ocp100k_105265", "ocp100k_130208", "ocp_all_490536", "ocp_all_465593" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009598418752952225243741
10095984187529522252437416317810065010082474146575338628288489808831220571040380884522072084994136986541799547619487772230962956801475307911040016927743469
2025-04-16T17:06:11
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-4.322313
[]
[]
null
null
null
null
null
null
null
null
null
CO_1288807857259456446011719
12888078572594564460117193506808834527227659186319507071355960622586854007427956375047311691012588855986778503435712947335711908006462784744857037221684295
10009338693570574593617907139915161819488748600212622243474962168297539205131993551630416542810855112837285880936361410686281647290258130117871693764674643
[ [ 12.985285758972168, 0, 0 ], [ -6.492642879486084, 14.467842102050781, -1.2056535482406616 ], [ 0, 0, 34.963951110839844 ] ]
[ [ 3.246321439743042, 4.3704938888549805, 16.025144577026367 ], [ 8.326672684688674e-17, 3.1648404598236084, 19.039278030395508 ], [ -6.492643223054984e-8, 5.576147556304932, 13.011011123657227 ], [ 3.246321439743042, 0.15070673823356628, 17.83362579345703 ], [ 3.246321439743042, 6.178974151611328, 20.244932174682617 ], [ -2.7755575615628914e-17, 1.3563601970672607, 14.819491386413574 ], [ 6.492643223054984e-8, 11.604414939880371, 15.422318458557129 ], [ -3.246321439743042, 10.398761749267578, 18.436450958251953 ], [ -3.246321439743042, 12.81006908416748, 12.408184051513672 ], [ -6.492643223054984e-8, 7.384627819061279, 17.230798721313477 ], [ 6.492643223054984e-8, 13.412895202636719, 19.642105102539062 ], [ -3.246321439743042, 8.59028148651123, 14.21666431427002 ], [ 9.738964080810547, 4.3704938888549805, 16.025144577026367 ], [ 6.492642879486084, 3.1648404598236084, 19.039278030395508 ], [ 6.492642879486084, 5.576147556304932, 13.011011123657227 ], [ 9.738964080810547, 0.15070673823356628, 17.83362579345703 ], [ 9.738964080810547, 6.178974151611328, 20.244932174682617 ], [ 6.492642879486084, 1.3563601970672607, 14.819491386413574 ], [ 6.492642879486084, 11.604414939880371, 15.422318458557129 ], [ 3.246321439743042, 10.398761749267578, 18.436450958251953 ], [ 3.246321439743042, 12.81006908416748, 12.408184051513672 ], [ 6.492642879486084, 7.384627819061279, 17.230798721313477 ], [ 6.492642879486084, 13.412895202636719, 19.642105102539062 ], [ 3.246321439743042, 8.59028148651123, 14.21666431427002 ], [ 1.6231608390808105, 3.4662537574768066, 13.915250778198242 ], [ 4.869482040405273, 2.2606003284454346, 16.929384231567383 ], [ 1.623160719871521, 1.0549468994140625, 19.943519592285156 ], [ 4.869482040405273, 1.0549468994140625, 19.943519592285156 ], [ 4.869482517242432, 3.4662537574768066, 13.915250778198242 ], [ 1.623160719871521, 2.2606003284454346, 16.929384231567383 ], [ -6.492643223054984e-8, 0.15070673823356628, 17.83362579345703 ], [ 6.492643223054984e-8, 6.178974151611328, 20.244932174682617 ], [ 3.246321439743042, 1.3563601970672607, 14.819491386413574 ], [ -1.623160719871521, 4.069080829620361, 21.149171829223633 ], [ -1.6231608390808105, 6.4803876876831055, 15.120904922485352 ], [ 1.6231608390808105, 5.274734020233154, 18.135038375854492 ], [ -1.623160719871521, 5.274734020233154, 18.135038375854492 ], [ 1.623160719871521, 4.069080829620361, 21.149171829223633 ], [ 1.623160719871521, 6.4803876876831055, 15.120904922485352 ], [ 6.492643223054984e-8, 4.3704938888549805, 16.025144577026367 ], [ 3.246321439743042, 3.1648404598236084, 19.039278030395508 ], [ 3.246321439743042, 5.576147556304932, 13.011011123657227 ], [ -1.623160719871521, 10.700175285339355, 13.312424659729004 ], [ 1.623160719871521, 9.494521141052246, 16.326557159423828 ], [ -1.6231608390808105, 8.288867950439453, 19.3406925201416 ], [ 1.623160719871521, 8.288867950439453, 19.3406925201416 ], [ 1.6231608390808105, 10.700175285339355, 13.312424659729004 ], [ -1.623160719871521, 9.494521141052246, 16.326557159423828 ], [ -3.246321439743042, 7.384627819061279, 17.230798721313477 ], [ -3.246321439743042, 13.412895202636719, 19.642105102539062 ], [ 1.942890293094024e-16, 8.59028148651123, 14.21666431427002 ], [ -4.869482040405273, 11.303001403808594, 20.546344757080078 ], [ -4.869482517242432, 13.714308738708496, 14.518077850341797 ], [ -1.623160719871521, 12.508655548095703, 17.532211303710938 ], [ -4.869482040405273, 12.508655548095703, 17.532211303710938 ], [ -1.623160719871521, 11.303001403808594, 20.546344757080078 ], [ -1.6231608390808105, 13.714308738708496, 14.518077850341797 ], [ -3.246321439743042, 11.604414939880371, 15.422318458557129 ], [ 3.0531133177191805e-16, 10.398761749267578, 18.436450958251953 ], [ -6.492643223054984e-8, 12.81006908416748, 12.408184051513672 ], [ 8.115803718566895, 3.4662537574768066, 13.915250778198242 ], [ 11.362125396728516, 2.2606003284454346, 16.929384231567383 ], [ 8.115803718566895, 1.0549468994140625, 19.943519592285156 ], [ 11.362125396728516, 1.0549468994140625, 19.943519592285156 ], [ 11.362125396728516, 3.4662537574768066, 13.915250778198242 ], [ 8.115803718566895, 2.2606003284454346, 16.929384231567383 ], [ 6.492642879486084, 0.15070673823356628, 17.83362579345703 ], [ 6.492642879486084, 6.178974151611328, 20.244932174682617 ], [ 9.738964080810547, 1.3563601970672607, 14.819491386413574 ], [ 4.869482040405273, 4.069080829620361, 21.149171829223633 ], [ 4.869482040405273, 6.4803876876831055, 15.120904922485352 ], [ 8.115803718566895, 5.274734020233154, 18.135038375854492 ], [ 4.869482517242432, 5.274734020233154, 18.135038375854492 ], [ 8.115803718566895, 4.069080829620361, 21.149171829223633 ], [ 8.115803718566895, 6.4803876876831055, 15.120904922485352 ], [ 6.492642879486084, 4.3704938888549805, 16.025144577026367 ], [ 9.738964080810547, 3.1648404598236084, 19.039278030395508 ], [ 9.738964080810547, 5.576147556304932, 13.011011123657227 ], [ 4.869482517242432, 10.700175285339355, 13.312424659729004 ], [ 8.115803718566895, 9.494521141052246, 16.326557159423828 ], [ 4.869482040405273, 8.288867950439453, 19.3406925201416 ], [ 8.115803718566895, 8.288867950439453, 19.3406925201416 ], [ 8.115803718566895, 10.700175285339355, 13.312424659729004 ], [ 4.869482040405273, 9.494521141052246, 16.326557159423828 ], [ 3.246321439743042, 7.384627819061279, 17.230798721313477 ], [ 3.246321439743042, 13.412895202636719, 19.642105102539062 ], [ 6.492642879486084, 8.59028148651123, 14.21666431427002 ], [ 1.623160719871521, 11.303001403808594, 20.546344757080078 ], [ 1.623160719871521, 13.714308738708496, 14.518077850341797 ], [ 4.869482517242432, 12.508655548095703, 17.532211303710938 ], [ 1.6231608390808105, 12.508655548095703, 17.532211303710938 ], [ 4.869482040405273, 11.303001403808594, 20.546344757080078 ], [ 4.869482040405273, 13.714308738708496, 14.518077850341797 ], [ 3.246321439743042, 11.604414939880371, 15.422318458557129 ], [ 6.492642879486084, 10.398761749267578, 18.436450958251953 ], [ 6.492642879486084, 12.81006908416748, 12.408184051513672 ], [ 6.492642879486084, 3.2924094200134277, 21.822568893432617 ], [ 6.492642879486084, 1.7831063270568848, 21.64255714416504 ], [ 6.492642879486084, 3.7139031887054443, 22.806053161621094 ], [ 6.492642879486084, 1.1421300172805786, 22.499324798583984 ], [ 6.492642879486084, 4.1430511474609375, 20.685550689697266 ] ]
[ true, true, true ]
C2H2Ir24OTa72
C2H2Ir24OTa72
A72B24C2D2E
[ "C", "H", "Ir", "O", "Ta" ]
[ 0.019801980198019802, 0.019801980198019802, 0.2376237623762376, 0.009900990099009901, 0.7128712871287128 ]
[ 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 6, 6, 1, 1, 8 ]
101
5
0
[ 0, 0, 0 ]
[ "ocp10k_31391", "ocp10k_56334", "ocp100k_146334", "ocp100k_121391", "ocp_all_481719", "ocp_all_506662" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009531744849506171256666
1009531744849506171256666488778148639065808920692639556260173667421468732551074353835852281388045461226890160778241853348412506128546658402328300657831719
2025-04-16T21:28:46
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.260627
[]
[]
null
null
null
null
null
null
null
null
null
CO_2461200578926666128272359
2461200578926666128272359154301693710327430795323334876167552873961361517567392571657143948577955407293725402095916385593205649482428180399504571665203836
1135325277051872945045001355836574068681573885470047266532564423409713853699716144295552774996121209646718064093618159279070110606490144391295538765183020
[ [ 20.201648712158203, 0, -3.7086145877838135 ], [ 0, 10.598123550415039, -3.7086145877838135 ], [ 0, 0, 33.377532958984375 ] ]
[ [ 6.315168857574463, 5.774445533752441, 11.403989791870117 ], [ 16.415992736816406, 5.774445533752441, 7.695375442504883 ], [ 8.836067199707031, 0.47538360953330994, 11.403989791870117 ], [ 18.936891555786133, 0.47538360953330994, 7.695375442504883 ], [ 3.7856552600860596, 4.823678016662598, 9.5496826171875 ], [ 13.886479377746582, 4.823678016662598, 9.5496826171875 ], [ 1.264756679534912, 10.122739791870117, 9.5496826171875 ], [ 11.365580558776855, 10.122739791870117, 5.841068267822266 ], [ 0.6909916996955872, 6.65787410736084, 9.5496826171875 ], [ 10.791815757751465, 6.65787410736084, 9.5496826171875 ], [ 4.359420299530029, 1.3588124513626099, 13.258296966552734 ], [ 14.460244178771973, 1.3588124513626099, 9.5496826171875 ], [ 9.409832000732422, 3.940249443054199, 11.403989791870117 ], [ 19.510656356811523, 3.940249443054199, 7.695375442504883 ], [ 5.741403579711914, 9.239311218261719, 7.695375442504883 ], [ 15.842227935791016, 9.239311218261719, 7.695375442504883 ], [ 2.9594011306762695, 7.578497886657715, 11.403989791870117 ], [ 13.060225486755371, 7.578497886657715, 7.695375442504883 ], [ 2.091010808944702, 2.2794361114501953, 11.403989791870117 ], [ 12.191834449768066, 2.2794361114501953, 11.403989791870117 ], [ 7.141422748565674, 3.019625663757324, 9.5496826171875 ], [ 17.242246627807617, 3.019625663757324, 9.5496826171875 ], [ 8.00981330871582, 8.318687438964844, 9.5496826171875 ], [ 18.110637664794922, 8.318687438964844, 5.841068267822266 ], [ 6.315168857574463, 5.774445533752441, 15.112605094909668 ], [ 16.415992736816406, 5.774445533752441, 11.403989791870117 ], [ 8.836067199707031, 0.47538360953330994, 15.112605094909668 ], [ 18.936891555786133, 0.47538360953330994, 11.403989791870117 ], [ 3.7856552600860596, 4.823678016662598, 13.25829792022705 ], [ 13.886479377746582, 4.823678016662598, 13.258296966552734 ], [ 1.264756679534912, 10.122739791870117, 13.258296966552734 ], [ 11.365580558776855, 10.122739791870117, 9.5496826171875 ], [ 0.6909916996955872, 6.65787410736084, 13.258296966552734 ], [ 10.791815757751465, 6.65787410736084, 13.25829792022705 ], [ 4.359420299530029, 1.3588124513626099, 16.96691131591797 ], [ 14.460244178771973, 1.3588124513626099, 13.258296966552734 ], [ 9.409832000732422, 3.940249443054199, 15.112605094909668 ], [ 19.510656356811523, 3.940249443054199, 11.403989791870117 ], [ 5.741403579711914, 9.239311218261719, 11.403989791870117 ], [ 15.842227935791016, 9.239311218261719, 11.403989791870117 ], [ 2.9594011306762695, 7.578497886657715, 15.112605094909668 ], [ 13.060225486755371, 7.578497886657715, 11.403989791870117 ], [ 2.091010808944702, 2.2794361114501953, 15.112605094909668 ], [ 12.191834449768066, 2.2794361114501953, 15.112604141235352 ], [ 7.141422748565674, 3.019625663757324, 13.25829792022705 ], [ 17.242246627807617, 3.019625663757324, 13.258296966552734 ], [ 8.00981330871582, 8.318687438964844, 13.25829792022705 ], [ 18.110637664794922, 8.318687438964844, 9.5496826171875 ], [ 6.315168857574463, 5.774445533752441, 18.821218490600586 ], [ 16.415992736816406, 5.774445533752441, 15.112605094909668 ], [ 8.836067199707031, 0.47538360953330994, 18.821218490600586 ], [ 18.936891555786133, 0.47538360953330994, 15.112605094909668 ], [ 3.7856552600860596, 4.823678016662598, 16.96691131591797 ], [ 13.886479377746582, 4.823678016662598, 16.96691131591797 ], [ 1.264756679534912, 10.122739791870117, 16.96691131591797 ], [ 11.365580558776855, 10.122739791870117, 13.258296966552734 ], [ 0.6909916996955872, 6.65787410736084, 16.96691131591797 ], [ 10.791815757751465, 6.65787410736084, 16.96691131591797 ], [ 4.359420299530029, 1.3588124513626099, 20.675527572631836 ], [ 14.460244178771973, 1.3588124513626099, 16.96691131591797 ], [ 9.409832000732422, 3.940249443054199, 18.82122039794922 ], [ 19.510656356811523, 3.940249443054199, 15.112605094909668 ], [ 5.741403579711914, 9.239311218261719, 15.112605094909668 ], [ 15.842227935791016, 9.239311218261719, 15.112605094909668 ], [ 2.9594011306762695, 7.578497886657715, 18.821218490600586 ], [ 13.060225486755371, 7.578497886657715, 15.112605094909668 ], [ 2.091010808944702, 2.2794361114501953, 18.821218490600586 ], [ 12.191834449768066, 2.2794361114501953, 18.82122039794922 ], [ 7.141422748565674, 3.019625663757324, 16.96691131591797 ], [ 17.242246627807617, 3.019625663757324, 16.96691131591797 ], [ 8.00981330871582, 8.318687438964844, 16.96691131591797 ], [ 18.110637664794922, 8.318687438964844, 13.258296966552734 ], [ 1.785837173461914, 4.983575820922852, 11.403989791870117 ], [ 11.886661529541016, 4.983575820922852, 7.695375442504883 ], [ 3.2645747661590576, 10.282637596130371, 7.695375442504883 ], [ 13.365398406982422, 10.282637596130371, 7.695375442504883 ], [ 8.314987182617188, 5.614548206329346, 9.5496826171875 ], [ 18.41581153869629, 5.614548206329346, 5.841068267822266 ], [ 6.836249351501465, 0.31548622250556946, 13.258296966552734 ], [ 16.93707275390625, 0.31548622250556946, 9.5496826171875 ], [ 5.033483028411865, 7.3484649658203125, 9.5496826171875 ], [ 15.134306907653809, 7.3484649658203125, 5.841067790985107 ], [ 0.016928980126976967, 2.049403190612793, 13.258296966552734 ], [ 10.117753028869629, 2.049403190612793, 9.5496826171875 ], [ 5.067340850830078, 3.2496585845947266, 11.403989791870117 ], [ 15.16816520690918, 3.2496585845947266, 7.695375442504883 ], [ 10.083894729614258, 8.548720359802246, 7.695375442504883 ], [ 20.18471908569336, 8.548720359802246, 7.695375442504883 ], [ 1.785837173461914, 4.983575820922852, 15.112605094909668 ], [ 11.886661529541016, 4.983575820922852, 11.403989791870117 ], [ 3.2645747661590576, 10.282637596130371, 11.403989791870117 ], [ 13.365398406982422, 10.282637596130371, 11.403989791870117 ], [ 8.314987182617188, 5.614548206329346, 13.25829792022705 ], [ 18.41581153869629, 5.614548206329346, 9.5496826171875 ], [ 6.836249351501465, 0.31548622250556946, 16.96691131591797 ], [ 16.93707275390625, 0.31548622250556946, 13.258296966552734 ], [ 5.033483028411865, 7.3484649658203125, 13.258296966552734 ], [ 15.134306907653809, 7.3484649658203125, 9.5496826171875 ], [ 0.016928980126976967, 2.049403190612793, 16.96691131591797 ], [ 10.117753028869629, 2.049403190612793, 13.25829792022705 ], [ 5.067340850830078, 3.2496585845947266, 15.112605094909668 ], [ 15.16816520690918, 3.2496585845947266, 11.403989791870117 ], [ 10.083894729614258, 8.548720359802246, 11.403989791870117 ], [ 20.18471908569336, 8.548720359802246, 11.403989791870117 ], [ 1.785837173461914, 4.983575820922852, 18.821218490600586 ], [ 11.886661529541016, 4.983575820922852, 15.112605094909668 ], [ 3.2645747661590576, 10.282637596130371, 15.112605094909668 ], [ 13.365398406982422, 10.282637596130371, 15.112605094909668 ], [ 8.314987182617188, 5.614548206329346, 16.96691131591797 ], [ 18.41581153869629, 5.614548206329346, 13.258296966552734 ], [ 6.836249351501465, 0.31548622250556946, 20.675527572631836 ], [ 16.93707275390625, 0.31548622250556946, 16.96691131591797 ], [ 5.033483028411865, 7.3484649658203125, 16.96691131591797 ], [ 15.134306907653809, 7.3484649658203125, 13.25829792022705 ], [ 0.016928980126976967, 2.049403190612793, 20.675525665283203 ], [ 10.117753028869629, 2.049403190612793, 16.96691131591797 ], [ 5.067340850830078, 3.2496585845947266, 18.82122039794922 ], [ 15.16816520690918, 3.2496585845947266, 15.112605094909668 ], [ 10.083894729614258, 8.548720359802246, 15.112605094909668 ], [ 20.18471908569336, 8.548720359802246, 15.112605094909668 ], [ 18.186965942382812, 8.851223945617676, 15.658751487731934 ], [ 18.194244384765625, 9.86368465423584, 15.782320022583008 ], [ 17.366722106933594, 8.458221435546875, 16.120433807373047 ], [ 19.03157615661621, 8.452559471130371, 16.068750381469727 ] ]
[ true, true, true ]
H3As48Hf72N
As48H3Hf72N
A72B48C3D
[ "As", "H", "Hf", "N" ]
[ 0.3870967741935484, 0.024193548387096774, 0.5806451612903226, 0.008064516129032258 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 7, 1, 1, 1 ]
124
4
0
[ 0, 0, 0 ]
[ "ocp10k_31605", "ocp10k_56548", "ocp100k_146548", "ocp100k_121605", "ocp_all_481933", "ocp_all_506876" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009648189355413680212695
10096481893554136802126952396742445676128833074636454184715023424127231074834282980760116020062390383010922366492054884343912817498791944337445606597525835
2025-04-16T20:04:30
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-4.804344
[]
[]
null
null
null
null
null
null
null
null
null
CO_7651292662000105481484661
765129266200010548148466150105104630981825453289954057999842534908225802207778601453770508899162441756000988111459184868630445265937824893549472769747642
12599086728224405665843617369370617614235320406831612848318156872034741525362001015252766375861279051137824297959048340496062170804594647335997783145512956
[ [ 10.778024673461914, 0, 0 ], [ 0, 16.007753372192383, -2.263838052749634 ], [ 0, 0, 38.48524856567383 ] ]
[ [ 2.6945061683654785, 13.56212329864502, 19.14200782775879 ], [ 2.6945061683654785, 5.024655818939209, 22.915071487426758 ], [ 2.6945061683654785, 6.09183931350708, 17.632783889770508 ], [ 2.6945061683654785, 7.159022808074951, 12.350494384765625 ], [ 2.6945061683654785, 14.62930679321289, 13.859720230102539 ], [ 5.389012336730957, 0.4891258478164673, 16.500864028930664 ], [ 5.389012336730957, 7.959410190582275, 18.010089874267578 ], [ 5.389012336730957, 9.026594161987305, 12.727800369262695 ], [ 5.389012336730957, 15.429695129394531, 19.519315719604492 ], [ 5.389012336730957, 6.892226696014404, 23.29237937927246 ], [ 5.389012336730957, 1.8231052160263062, 19.519315719604492 ], [ 5.389012336730957, 9.293389320373535, 21.028539657592773 ], [ 5.389012336730957, 10.360572814941406, 15.746251106262207 ], [ 5.389012336730957, 0.7559216022491455, 24.801603317260742 ], [ 5.389012336730957, 2.890288829803467, 14.23702621459961 ], [ 2.6945061683654785, 12.228144645690918, 16.123558044433594 ], [ 2.6945061683654785, 3.69067645072937, 19.896621704101562 ], [ 2.6945061683654785, 4.757859706878662, 14.61433219909668 ], [ 2.6945061683654785, 11.160961151123047, 21.405845642089844 ], [ 2.6945061683654785, 2.62349271774292, 25.178909301757812 ], [ 8.083518981933594, 13.56212329864502, 19.14200782775879 ], [ 8.083518981933594, 5.024655818939209, 22.915071487426758 ], [ 8.083518981933594, 6.09183931350708, 17.632783889770508 ], [ 8.083518981933594, 7.159022808074951, 12.350494384765625 ], [ 8.083518981933594, 14.62930679321289, 13.859720230102539 ], [ 0, 0.4891258478164673, 16.500864028930664 ], [ 0, 7.959410190582275, 18.010089874267578 ], [ 0, 9.026594161987305, 12.727800369262695 ], [ 0, 15.429695129394531, 19.519315719604492 ], [ 0, 6.892226696014404, 23.29237937927246 ], [ 0, 1.8231052160263062, 19.519315719604492 ], [ 0, 9.293389320373535, 21.028539657592773 ], [ 0, 10.360572814941406, 15.746251106262207 ], [ 0, 0.7559216022491455, 24.801603317260742 ], [ 0, 2.890288829803467, 14.23702621459961 ], [ 8.083518981933594, 12.228144645690918, 16.123558044433594 ], [ 8.083518981933594, 3.69067645072937, 19.896621704101562 ], [ 8.083518981933594, 4.757859706878662, 14.61433219909668 ], [ 8.083518981933594, 11.160961151123047, 21.405845642089844 ], [ 8.083518981933594, 2.62349271774292, 25.178909301757812 ], [ 1.3472530841827393, 2.223299026489258, 22.349111557006836 ], [ 1.3472530841827393, 9.693583488464355, 23.85833740234375 ], [ 1.3472530841827393, 10.760766983032227, 18.5760498046875 ], [ 1.3472530841827393, 11.827950477600098, 13.293760299682617 ], [ 1.3472530841827393, 3.290482521057129, 17.066823959350586 ], [ 2.6945061683654785, 0.08893202990293503, 23.29237937927246 ], [ 2.6945061683654785, 2.223299026489258, 12.727800369262695 ], [ 2.6945061683654785, 8.626399993896484, 19.519315719604492 ], [ 2.6945061683654785, 9.693583488464355, 14.23702621459961 ], [ 2.6945061683654785, 1.1561154127120972, 18.010089874267578 ], [ 4.041759490966797, 2.223299026489258, 22.349111557006836 ], [ 4.041759490966797, 9.693583488464355, 23.85833740234375 ], [ 4.041759490966797, 10.760766983032227, 18.5760498046875 ], [ 4.041759490966797, 11.827950477600098, 13.293760299682617 ], [ 4.041759490966797, 3.290482521057129, 17.066823959350586 ], [ 2.6945061683654785, 0.6225237250328064, 20.651233673095703 ], [ 2.6945061683654785, 8.092808723449707, 22.160459518432617 ], [ 2.6945061683654785, 9.159991264343262, 16.878170013427734 ], [ 2.6945061683654785, 10.227174758911133, 11.595881462097168 ], [ 2.6945061683654785, 1.6897072792053223, 15.368945121765137 ], [ 4.041759490966797, 13.96231746673584, 21.971805572509766 ], [ 4.041759490966797, 0.08893202990293503, 13.671066284179688 ], [ 4.041759490966797, 6.492033004760742, 20.462581634521484 ], [ 4.041759490966797, 7.559216499328613, 15.180292129516602 ], [ 4.041759490966797, 15.029500961303711, 16.689517974853516 ], [ 5.389012336730957, 12.895133972167969, 17.632783889770508 ], [ 5.389012336730957, 4.357666015625, 21.405845642089844 ], [ 5.389012336730957, 5.424849510192871, 16.123558044433594 ], [ 5.389012336730957, 11.827950477600098, 22.915071487426758 ], [ 0, 13.96231746673584, 12.350494384765625 ], [ 1.3472530841827393, 15.029500961303711, 16.689517974853516 ], [ 1.3472530841827393, 6.492033004760742, 20.462581634521484 ], [ 1.3472530841827393, 7.559216499328613, 15.180292129516602 ], [ 1.3472530841827393, 13.96231746673584, 21.971805572509766 ], [ 1.3472530841827393, 0.08893202990293503, 13.671066284179688 ], [ 5.389012336730957, 12.361541748046875, 20.273927688598633 ], [ 5.389012336730957, 3.8240742683410645, 24.0469913482666 ], [ 5.389012336730957, 4.8912577629089355, 18.76470184326172 ], [ 5.389012336730957, 5.958441257476807, 13.482413291931152 ], [ 5.389012336730957, 13.428725242614746, 14.991639137268066 ], [ 6.736265659332275, 2.223299026489258, 22.349111557006836 ], [ 6.736265659332275, 9.693583488464355, 23.85833740234375 ], [ 6.736265659332275, 10.760766983032227, 18.5760498046875 ], [ 6.736265659332275, 11.827950477600098, 13.293760299682617 ], [ 6.736265659332275, 3.290482521057129, 17.066823959350586 ], [ 8.083518981933594, 0.08893202990293503, 23.29237937927246 ], [ 8.083518981933594, 2.223299026489258, 12.727800369262695 ], [ 8.083518981933594, 8.626399993896484, 19.519315719604492 ], [ 8.083518981933594, 9.693583488464355, 14.23702621459961 ], [ 8.083518981933594, 1.1561154127120972, 18.010089874267578 ], [ 9.430771827697754, 2.223299026489258, 22.349111557006836 ], [ 9.430771827697754, 9.693583488464355, 23.85833740234375 ], [ 9.430771827697754, 10.760766983032227, 18.5760498046875 ], [ 9.430771827697754, 11.827950477600098, 13.293760299682617 ], [ 9.430771827697754, 3.290482521057129, 17.066823959350586 ], [ 8.083518981933594, 0.6225237250328064, 20.651233673095703 ], [ 8.083518981933594, 8.092808723449707, 22.160459518432617 ], [ 8.083518981933594, 9.159991264343262, 16.878170013427734 ], [ 8.083518981933594, 10.227174758911133, 11.595881462097168 ], [ 8.083518981933594, 1.6897072792053223, 15.368945121765137 ], [ 9.430771827697754, 13.96231746673584, 21.971805572509766 ], [ 9.430771827697754, 0.08893202990293503, 13.671066284179688 ], [ 9.430771827697754, 6.492033004760742, 20.462581634521484 ], [ 9.430771827697754, 7.559216499328613, 15.180292129516602 ], [ 9.430771827697754, 15.029500961303711, 16.689517974853516 ], [ 0, 12.895133972167969, 17.632783889770508 ], [ 0, 4.357666015625, 21.405845642089844 ], [ 0, 5.424849510192871, 16.123558044433594 ], [ 0, 11.827950477600098, 22.915071487426758 ], [ 5.389012336730957, 13.96231746673584, 12.350494384765625 ], [ 6.736265659332275, 15.029500961303711, 16.689517974853516 ], [ 6.736265659332275, 6.492033004760742, 20.462581634521484 ], [ 6.736265659332275, 7.559216499328613, 15.180292129516602 ], [ 6.736265659332275, 13.96231746673584, 21.971805572509766 ], [ 6.736265659332275, 0.08893202990293503, 13.671066284179688 ], [ 0, 12.361541748046875, 20.273927688598633 ], [ 0, 3.8240742683410645, 24.0469913482666 ], [ 0, 4.8912577629089355, 18.76470184326172 ], [ 0, 5.958441257476807, 13.482413291931152 ], [ 0, 13.428725242614746, 14.991639137268066 ], [ 4.375566482543945, 4.102413177490234, 26.22269058227539 ], [ 4.390880107879639, 5.163116931915283, 26.082786560058594 ], [ 3.5736238956451416, 3.841014862060547, 26.881067276000977 ], [ 6.45051383972168, 3.3942487239837646, 27.174108505249023 ], [ 5.608380317687988, 3.6816627979278564, 26.787967681884766 ] ]
[ true, true, true ]
CH3Hf40OW80
CH3Hf40OW80
A80B40C3DE
[ "C", "H", "Hf", "O", "W" ]
[ 0.008, 0.024, 0.32, 0.008, 0.64 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 6, 1, 1, 1, 8 ]
125
5
0
[ 0, 0, 0 ]
[ "ocp10k_28053", "ocp10k_52996", "ocp100k_142996", "ocp100k_118053", "ocp_all_478381", "ocp_all_503324" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009692671075730102571033
10096926710757301025710332179916699611416448899086924900941711246450405898601382242230092499358334931788818089542170961756578063587592203996737390988397390
2025-04-16T17:14:02
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.755537
[]
[]
null
null
null
null
null
null
null
null
null
CO_2580014619974820734145838
2580014619974820734145838706170769011605133815929054535236387440237709772797201441234721254985120590738636344895560586189247300301053138641662440452777340
7732114088715701921561681767144010967897391308499908317367212406703803741932307453467816992347811237567561714125477842012827558602126888419057859127242781
[ [ 10.277396202087402, 0, 0 ], [ -1.7128994464874268, 8.452571868896484, -0.9889429211616516 ], [ 0, 0, 29.668289184570312 ] ]
[ [ 1.2234995365142822, 5.629180908203125, 9.748151779174805 ], [ 1.2234996557235718, 2.8233911991119385, 11.726037979125977 ], [ 2.936398983001709, 0, 12.714981079101562 ], [ -0.48939982056617737, 5.629180908203125, 12.714981079101562 ], [ -0.48939988017082214, 2.8233911991119385, 14.692866325378418 ], [ 1.2234996557235718, 0, 15.681809425354004 ], [ 1.2234995365142822, 5.629180908203125, 15.681809425354004 ], [ 1.2234996557235718, 2.8233911991119385, 17.65969467163086 ], [ 2.936398983001709, 0, 18.648637771606445 ], [ 4.649298667907715, 5.629180908203125, 9.748151779174805 ], [ 4.649298667907715, 2.8233911991119385, 11.726037979125977 ], [ 6.3621978759765625, 0, 12.714981079101562 ], [ 2.936398983001709, 5.629180908203125, 12.714981079101562 ], [ 2.936398983001709, 2.8233911991119385, 14.692866325378418 ], [ 4.649298667907715, 0, 15.681809425354004 ], [ 4.649298667907715, 5.629180908203125, 15.681809425354004 ], [ 4.649298667907715, 2.8233911991119385, 17.65969467163086 ], [ 6.3621978759765625, 0, 18.648637771606445 ], [ 8.07509708404541, 5.629180908203125, 9.748151779174805 ], [ 8.07509708404541, 2.8233911991119385, 11.726037979125977 ], [ 9.787997245788574, 0, 12.714981079101562 ], [ 6.3621978759765625, 5.629180908203125, 12.714981079101562 ], [ 6.3621978759765625, 2.8233911991119385, 14.692866325378418 ], [ 8.07509708404541, 0, 15.681809425354004 ], [ 8.07509708404541, 5.629180908203125, 15.681809425354004 ], [ 8.07509708404541, 2.8233911991119385, 17.65969467163086 ], [ 9.787997245788574, 0, 18.648637771606445 ], [ -0.48939985036849976, 7.317000865936279, 10.73709487915039 ], [ 1.2234995365142822, 5.0986762046813965, 11.726037979125977 ], [ -0.489399790763855, 3.353895902633667, 12.714981079101562 ], [ 2.936398983001709, 1.1355712413787842, 10.73709487915039 ], [ 1.2234996557235718, 7.317000865936279, 13.703924179077148 ], [ -0.489399790763855, 5.0986762046813965, 14.692867279052734 ], [ 1.2234995365142822, 3.353895902633667, 15.681809425354004 ], [ 1.2234996557235718, 1.1355712413787842, 13.703924179077148 ], [ -0.48939985036849976, 7.317000865936279, 16.670753479003906 ], [ 1.2234995365142822, 5.0986762046813965, 17.659696578979492 ], [ -0.489399790763855, 3.353895902633667, 18.648637771606445 ], [ 2.936398983001709, 1.1355712413787842, 16.670753479003906 ], [ 2.936398983001709, 7.317000865936279, 10.73709487915039 ], [ 4.649298667907715, 5.0986762046813965, 11.726037979125977 ], [ 2.936398983001709, 3.353895902633667, 12.714981079101562 ], [ 6.3621978759765625, 1.1355712413787842, 10.73709487915039 ], [ 4.649298667907715, 7.317000865936279, 13.703924179077148 ], [ 2.936398983001709, 5.0986762046813965, 14.692867279052734 ], [ 4.649298667907715, 3.353895902633667, 15.681809425354004 ], [ 4.649298667907715, 1.1355712413787842, 13.703924179077148 ], [ 2.936398983001709, 7.317000865936279, 16.670753479003906 ], [ 4.649298667907715, 5.0986762046813965, 17.659696578979492 ], [ 2.936398983001709, 3.353895902633667, 18.648637771606445 ], [ 6.3621978759765625, 1.1355712413787842, 16.670753479003906 ], [ 6.3621978759765625, 7.317000865936279, 10.73709487915039 ], [ 8.07509708404541, 5.0986762046813965, 11.726037979125977 ], [ 6.3621978759765625, 3.353895902633667, 12.714981079101562 ], [ 9.787997245788574, 1.1355712413787842, 10.73709487915039 ], [ 8.07509708404541, 7.317000865936279, 13.703924179077148 ], [ 6.3621978759765625, 5.0986762046813965, 14.692867279052734 ], [ 8.07509708404541, 3.353895902633667, 15.681809425354004 ], [ 8.07509708404541, 1.1355712413787842, 13.703924179077148 ], [ 6.3621978759765625, 7.317000865936279, 16.670753479003906 ], [ 8.07509708404541, 5.0986762046813965, 17.659696578979492 ], [ 6.3621978759765625, 3.353895902633667, 18.648637771606445 ], [ 9.787997245788574, 1.1355712413787842, 16.670753479003906 ], [ 3.1281347274780273, 6.675399303436279, 17.882484436035156 ], [ 3.1155295372009277, 6.11116361618042, 18.67139434814453 ] ]
[ true, true, true ]
HHf27N36O
HHf27N36O
A36B27CD
[ "H", "Hf", "N", "O" ]
[ 0.015384615384615385, 0.4153846153846154, 0.5538461538461539, 0.015384615384615385 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 1 ]
65
4
0
[ 0, 0, 0 ]
[ "ocp10k_24046", "ocp10k_48989", "ocp100k_114046", "ocp100k_138989", "ocp_all_499317", "ocp_all_474374" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009690724573184544053843
10096907245731845440538431724613954292591185713774185852178786900579369261655469821611639468112751132807410318929108896429205460196650026654912702037534003
2025-04-16T17:11:09
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.898974
[]
[]
null
null
null
null
null
null
null
null
null
CO_1213879674154306806334664
1213879674154306806334664124387696407586099375951658408839120278229389381648850017498523339470571433064050354055113961808079216623265777521594067793599543
13094124948789758231824651613065650068252800842785021972919174425638066272749465293405331202777783900989499078725631019384319720202617082688583966098164221
[ [ 10.59536075592041, 0, 0 ], [ 0, 9.617607116699219, 0 ], [ 0, 0, 38.470428466796875 ] ]
[ [ 0, 3.474724769592285, 16.1328067779541 ], [ 0, 8.283528327941895, 20.94161033630371 ], [ 0, 3.474724769592285, 20.94161033630371 ], [ 0, 8.283528327941895, 16.1328067779541 ], [ 1.765893578529358, 1.070322871208191, 15.383995056152344 ], [ 1.765893578529358, 5.87912654876709, 20.192798614501953 ], [ 1.765893578529358, 5.87912654876709, 16.881620407104492 ], [ 1.765893578529358, 1.070322871208191, 21.6904239654541 ], [ 1.765893578529358, 4.223536968231201, 23.346012115478516 ], [ 1.765893578529358, 9.032340049743652, 18.537208557128906 ], [ 1.765893578529358, 2.72591233253479, 18.537208557128906 ], [ 1.765893578529358, 7.5347161293029785, 23.346012115478516 ], [ 3.5317869186401367, 3.474724769592285, 16.1328067779541 ], [ 3.5317869186401367, 8.283528327941895, 20.94161033630371 ], [ 3.5317869186401367, 3.474724769592285, 20.94161033630371 ], [ 3.5317869186401367, 8.283528327941895, 16.1328067779541 ], [ 5.297680377960205, 1.070322871208191, 15.383995056152344 ], [ 5.297680377960205, 5.87912654876709, 20.192798614501953 ], [ 5.297680377960205, 5.87912654876709, 16.881620407104492 ], [ 5.297680377960205, 1.070322871208191, 21.6904239654541 ], [ 5.297680377960205, 4.223536968231201, 23.346012115478516 ], [ 5.297680377960205, 9.032340049743652, 18.537208557128906 ], [ 5.297680377960205, 2.72591233253479, 18.537208557128906 ], [ 5.297680377960205, 7.5347161293029785, 23.346012115478516 ], [ 7.063573837280273, 3.474724769592285, 16.1328067779541 ], [ 7.063573837280273, 8.283528327941895, 20.94161033630371 ], [ 7.063573837280273, 3.474724769592285, 20.94161033630371 ], [ 7.063573837280273, 8.283528327941895, 16.1328067779541 ], [ 8.8294677734375, 1.070322871208191, 15.383995056152344 ], [ 8.8294677734375, 5.87912654876709, 20.192798614501953 ], [ 8.8294677734375, 5.87912654876709, 16.881620407104492 ], [ 8.8294677734375, 1.070322871208191, 21.6904239654541 ], [ 8.8294677734375, 4.223536968231201, 23.346012115478516 ], [ 8.8294677734375, 9.032340049743652, 18.537208557128906 ], [ 8.8294677734375, 2.72591233253479, 18.537208557128906 ], [ 8.8294677734375, 7.5347161293029785, 23.346012115478516 ], [ 0, 5.87912654876709, 24.572933197021484 ], [ 0, 1.070322871208191, 19.764129638671875 ], [ 0, 1.070322871208191, 17.31028938293457 ], [ 0, 5.87912654876709, 22.11909294128418 ], [ 0, 4.652206897735596, 18.537208557128906 ], [ 0, 9.461009979248047, 23.346012115478516 ], [ 0, 2.2972424030303955, 23.346012115478516 ], [ 0, 7.106046199798584, 18.537208557128906 ], [ 3.5317869186401367, 5.87912654876709, 24.572933197021484 ], [ 3.5317869186401367, 1.070322871208191, 19.764129638671875 ], [ 3.5317869186401367, 1.070322871208191, 17.31028938293457 ], [ 3.5317869186401367, 5.87912654876709, 22.11909294128418 ], [ 3.5317869186401367, 4.652206897735596, 18.537208557128906 ], [ 3.5317869186401367, 9.461009979248047, 23.346012115478516 ], [ 3.5317869186401367, 2.2972424030303955, 23.346012115478516 ], [ 3.5317869186401367, 7.106046199798584, 18.537208557128906 ], [ 7.063573837280273, 5.87912654876709, 24.572933197021484 ], [ 7.063573837280273, 1.070322871208191, 19.764129638671875 ], [ 7.063573837280273, 1.070322871208191, 17.31028938293457 ], [ 7.063573837280273, 5.87912654876709, 22.11909294128418 ], [ 7.063573837280273, 4.652206897735596, 18.537208557128906 ], [ 7.063573837280273, 9.461009979248047, 23.346012115478516 ], [ 7.063573837280273, 2.2972424030303955, 23.346012115478516 ], [ 7.063573837280273, 7.106046199798584, 18.537208557128906 ], [ 1.2991156578063965, 7.1954851150512695, 25.707372665405273 ], [ 1.7327606678009033, 5.87912654876709, 25.08323097229004 ], [ 0.698870837688446, 6.999942302703857, 26.571298599243164 ], [ 0.7291343808174133, 7.756552219390869, 24.996580123901367 ], [ 2.4470348358154297, 7.9400787353515625, 26.087190628051758 ], [ 1.327644944190979, 4.649370193481445, 25.666309356689453 ] ]
[ true, true, true ]
C2H2Nb36O2Si24
CHNb18OSi12
A18B12CDE
[ "C", "H", "Nb", "O", "Si" ]
[ 0.030303030303030304, 0.030303030303030304, 0.5454545454545454, 0.030303030303030304, 0.36363636363636365 ]
[ 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 6, 6, 1, 1, 8, 8 ]
66
5
0
[ 0, 0, 0 ]
[ "ocp10k_443", "ocp100k_443", "ocp_all_443" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009607991524389818697761
10096079915243898186977618348070813853809947561586903738459759120344644724757641424948495820785356509616025687678190333319927789744292524376956547493121459
2025-04-16T21:28:46
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-5.168298
[]
[]
null
null
null
null
null
null
null
null
null
CO_1968812407651196944881490
1968812407651196944881490646229187111936728540079421181420746078086301639011575447522040545494193180537102461613824614838787523437054896474798606062162467
6431714393227877901838323971308777916402164923135209350742217970581297029829935566464577025245856192705901095745691643702570974801284328028260335707812017
[ [ 10.48867130279541, 0, 0 ], [ 0, 11.124916076660156, 3.7083053588867188 ], [ 0, 0, 29.66644287109375 ] ]
[ [ 0, 8.343687057495117, 15.296759605407715 ], [ 0, 4.635381698608398, 19.005064010620117 ], [ 0, 0.9270762801170349, 15.296759605407715 ], [ 0, 6.489534378051758, 20.859216690063477 ], [ 0, 2.781229019165039, 17.150911331176758 ], [ 0, 10.197839736938477, 17.150911331176758 ], [ 2.6221678256988525, 8.343687057495117, 17.150911331176758 ], [ 2.6221678256988525, 4.635381698608398, 13.442606925964355 ], [ 2.6221678256988525, 0.9270762801170349, 17.150911331176758 ], [ 2.6221678256988525, 10.197839736938477, 15.296759605407715 ], [ 2.6221678256988525, 6.489534378051758, 19.005064010620117 ], [ 2.6221678256988525, 2.781229019165039, 15.296759605407715 ], [ 3.9332516193389893, 5.562458038330078, 16.223834991455078 ], [ 3.9332516193389893, 1.8541526794433594, 12.515530586242676 ], [ 3.9332516193389893, 9.270763397216797, 19.932140350341797 ], [ 1.3110839128494263, 5.562458038330078, 16.223834991455078 ], [ 1.3110839128494263, 1.8541526794433594, 12.515530586242676 ], [ 1.3110839128494263, 9.270763397216797, 19.932140350341797 ], [ 5.244335651397705, 8.343687057495117, 15.296759605407715 ], [ 5.244335651397705, 4.635381698608398, 19.005064010620117 ], [ 5.244335651397705, 0.9270762801170349, 15.296759605407715 ], [ 5.244335651397705, 6.489534378051758, 20.859216690063477 ], [ 5.244335651397705, 2.781229019165039, 17.150911331176758 ], [ 5.244335651397705, 10.197839736938477, 17.150911331176758 ], [ 7.8665032386779785, 8.343687057495117, 17.150911331176758 ], [ 7.8665032386779785, 4.635381698608398, 13.442606925964355 ], [ 7.8665032386779785, 0.9270762801170349, 17.150911331176758 ], [ 7.8665032386779785, 10.197839736938477, 15.296759605407715 ], [ 7.8665032386779785, 6.489534378051758, 19.005064010620117 ], [ 7.8665032386779785, 2.781229019165039, 15.296759605407715 ], [ 9.177587509155273, 5.562458038330078, 16.223834991455078 ], [ 9.177587509155273, 1.8541526794433594, 12.515530586242676 ], [ 9.177587509155273, 9.270763397216797, 19.932140350341797 ], [ 6.555419445037842, 5.562458038330078, 16.223834991455078 ], [ 6.555419445037842, 1.8541526794433594, 12.515530586242676 ], [ 6.555419445037842, 9.270763397216797, 19.932140350341797 ], [ 2.6221678256988525, 7.4166107177734375, 14.369683265686035 ], [ 2.6221678256988525, 3.7083053588867188, 18.077987670898438 ], [ 2.6221678256988525, 0, 14.369683265686035 ], [ 0, 7.4166107177734375, 18.077987670898438 ], [ 0, 3.7083053588867188, 14.369683265686035 ], [ 0, 0, 18.077987670898438 ], [ 7.8665032386779785, 7.4166107177734375, 14.369683265686035 ], [ 7.8665032386779785, 3.7083053588867188, 18.077987670898438 ], [ 7.8665032386779785, 0, 14.369683265686035 ], [ 5.244335651397705, 7.4166107177734375, 18.077987670898438 ], [ 5.244335651397705, 3.7083053588867188, 14.369683265686035 ], [ 5.244335651397705, 0, 18.077987670898438 ], [ 7.8665032386779785, 7.660727024078369, 21.053943634033203 ], [ 7.8665032386779785, 8.669200897216797, 22.191213607788086 ], [ 7.8665032386779785, 8.15102767944336, 23.12737274169922 ], [ 6.99284553527832, 9.283223152160645, 22.123395919799805 ], [ 8.740160942077637, 9.283223152160645, 22.123395919799805 ], [ 7.8665032386779785, 6.269556045532227, 21.338626861572266 ] ]
[ true, true, true ]
C2H3OSb12Ti36
C2H3OSb12Ti36
A36B12C3D2E
[ "C", "H", "O", "Sb", "Ti" ]
[ 0.037037037037037035, 0.05555555555555555, 0.018518518518518517, 0.2222222222222222, 0.6666666666666666 ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 6, 6, 1, 1, 1, 8 ]
54
5
0
[ 0, 0, 0 ]
[ "ocp10k_13736", "ocp10k_38679", "ocp100k_103736", "ocp100k_128679", "ocp_all_489007", "ocp_all_464064" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009882695181936296324943
10098826951819362963249438855871334816633799339596226627140230816011346309356790664735806484779332198702964576432383710091912604359504255582382455082297170
2025-04-16T15:42:40
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.970382
[]
[]
null
null
null
null
null
null
null
null
null
CO_1115751458922271007060468
11157514589222710070604688595946321607426827160670794998428829285388004900502623491693558529020683197351593869923225751235432288615932366228493170890131480
9184743933387261366433529993977699036802359713051542039733219655728636777671765216168738946240050934839726055221510508137538531224778829464226388453406498
[ [ 10.640095710754395, 0, 0 ], [ 0, 8.076486587524414, -3.5466983318328857 ], [ 0, 0, 35.466983795166016 ] ]
[ [ 1.7733492851257324, 5.9103617668151855, 12.117886543273926 ], [ 0, 2.1661243438720703, 13.8912353515625 ], [ 1.7733492851257324, 5.9103617668151855, 15.664584159851074 ], [ 0, 2.1661243438720703, 17.43793487548828 ], [ 1.7733492851257324, 5.9103617668151855, 19.21128273010254 ], [ 0, 2.1661243438720703, 20.98463249206543 ], [ 5.320047855377197, 5.9103617668151855, 12.117886543273926 ], [ 3.5466983318328857, 2.1661243438720703, 13.8912353515625 ], [ 5.320047855377197, 5.9103617668151855, 15.664584159851074 ], [ 3.5466983318328857, 2.1661243438720703, 17.43793487548828 ], [ 5.320047855377197, 5.9103617668151855, 19.21128273010254 ], [ 3.5466983318328857, 2.1661243438720703, 20.98463249206543 ], [ 8.866745948791504, 5.9103617668151855, 12.117886543273926 ], [ 7.0933966636657715, 2.1661243438720703, 13.8912353515625 ], [ 8.866745948791504, 5.9103617668151855, 15.664584159851074 ], [ 7.0933966636657715, 2.1661243438720703, 17.43793487548828 ], [ 8.866745948791504, 5.9103617668151855, 19.21128273010254 ], [ 7.0933966636657715, 2.1661243438720703, 20.98463249206543 ], [ 0, 0, 15.66458511352539 ], [ 1.7733492851257324, 0, 13.8912353515625 ], [ 0, 0, 19.21128273010254 ], [ 1.7733492851257324, 0, 17.43793487548828 ], [ 0, 0, 22.75798225402832 ], [ 1.7733492851257324, 0, 20.98463249206543 ], [ 3.5466983318328857, 0, 15.66458511352539 ], [ 5.320047855377197, 0, 13.8912353515625 ], [ 3.5466983318328857, 0, 19.21128273010254 ], [ 5.320047855377197, 0, 17.43793487548828 ], [ 3.5466983318328857, 0, 22.75798225402832 ], [ 5.320047855377197, 0, 20.98463249206543 ], [ 7.0933966636657715, 0, 15.66458511352539 ], [ 8.866745948791504, 0, 13.8912353515625 ], [ 7.0933966636657715, 0, 19.21128273010254 ], [ 8.866745948791504, 0, 17.43793487548828 ], [ 7.0933966636657715, 0, 22.75798225402832 ], [ 8.866745948791504, 0, 20.98463249206543 ], [ 0, 5.013900279998779, 10.344536781311035 ], [ 1.7733492851257324, 3.0625858306884766, 12.117886543273926 ], [ 0, 5.013900279998779, 13.8912353515625 ], [ 1.7733492851257324, 3.0625858306884766, 15.66458511352539 ], [ 0, 5.013900279998779, 17.43793296813965 ], [ 1.7733492851257324, 3.0625858306884766, 19.21128273010254 ], [ 3.5466983318328857, 5.013900279998779, 10.344536781311035 ], [ 5.320047855377197, 3.0625858306884766, 12.117886543273926 ], [ 3.5466983318328857, 5.013900279998779, 13.8912353515625 ], [ 5.320047855377197, 3.0625858306884766, 15.66458511352539 ], [ 3.5466983318328857, 5.013900279998779, 17.43793296813965 ], [ 5.320047855377197, 3.0625858306884766, 19.21128273010254 ], [ 7.0933966636657715, 5.013900279998779, 10.344536781311035 ], [ 8.866745948791504, 3.0625858306884766, 12.117886543273926 ], [ 7.0933966636657715, 5.013900279998779, 13.8912353515625 ], [ 8.866745948791504, 3.0625858306884766, 15.66458511352539 ], [ 7.0933966636657715, 5.013900279998779, 17.43793296813965 ], [ 8.866745948791504, 3.0625858306884766, 19.21128273010254 ], [ 5.320047855377197, 7.76092004776001, 19.479585647583008 ] ]
[ true, true, true ]
Hf18OS18Si18
Hf18OS18Si18
A18B18C18D
[ "Hf", "O", "S", "Si" ]
[ 0.32727272727272727, 0.01818181818181818, 0.32727272727272727, 0.32727272727272727 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 8 ]
55
4
0
[ 0, 0, 0 ]
[ "ocp10k_32189", "ocp10k_57132", "ocp100k_122189", "ocp100k_147132", "ocp_all_482517", "ocp_all_507460" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009878077997834821773686
10098780779978348217736860001117677445479943843251581121538446786170773544569710465700893028473541826819960385251291094225655751298336603265884004117904438
2025-04-16T18:22:38
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-1.931404
[]
[]
null
null
null
null
null
null
null
null
null
CO_1176014819239065023668452
11760148192390650236684524973368354592508800001309467897151052717830838809015513303527442144808297142816106673114223161280557891202307817655852872816210996
1051101105784363373804582585321505593829266716829148152124235027401759341043018261833130057304858280410447942201552963290426177540330004237031523571131652
[ [ 10.857647895812988, 0, 0 ], [ 0, 10.857647895812988, 0 ], [ 0, 0, 28.95372772216797 ] ]
[ [ 1.809607982635498, 2.9243597984313965, 16.076522827148438 ], [ 1.809607982635498, 1.1147518157958984, 17.886131286621094 ], [ 0, 2.9243597984313965, 17.886131286621094 ], [ 1.809607982635498, 2.9243597984313965, 12.457307815551758 ], [ 1.809607982635498, 1.1147518157958984, 14.266915321350098 ], [ 0, 2.9243597984313965, 14.266915321350098 ], [ 1.809607982635498, 6.543575763702393, 16.076522827148438 ], [ 1.809607982635498, 4.7339677810668945, 17.886131286621094 ], [ 0, 6.543575763702393, 17.886131286621094 ], [ 1.809607982635498, 6.543575763702393, 12.457307815551758 ], [ 1.809607982635498, 4.7339677810668945, 14.266915321350098 ], [ 0, 6.543575763702393, 14.266915321350098 ], [ 1.809607982635498, 10.16279125213623, 16.076522827148438 ], [ 1.809607982635498, 8.35318374633789, 17.886131286621094 ], [ 0, 10.16279125213623, 17.886131286621094 ], [ 1.809607982635498, 10.16279125213623, 12.457307815551758 ], [ 1.809607982635498, 8.35318374633789, 14.266915321350098 ], [ 0, 10.16279125213623, 14.266915321350098 ], [ 5.428823947906494, 2.9243597984313965, 16.076522827148438 ], [ 5.428823947906494, 1.1147518157958984, 17.886131286621094 ], [ 3.619215965270996, 2.9243597984313965, 17.886131286621094 ], [ 5.428823947906494, 2.9243597984313965, 12.457307815551758 ], [ 5.428823947906494, 1.1147518157958984, 14.266915321350098 ], [ 3.619215965270996, 2.9243597984313965, 14.266915321350098 ], [ 5.428823947906494, 6.543575763702393, 16.076522827148438 ], [ 5.428823947906494, 4.7339677810668945, 17.886131286621094 ], [ 3.619215965270996, 6.543575763702393, 17.886131286621094 ], [ 5.428823947906494, 6.543575763702393, 12.457307815551758 ], [ 5.428823947906494, 4.7339677810668945, 14.266915321350098 ], [ 3.619215965270996, 6.543575763702393, 14.266915321350098 ], [ 5.428823947906494, 10.16279125213623, 16.076522827148438 ], [ 5.428823947906494, 8.35318374633789, 17.886131286621094 ], [ 3.619215965270996, 10.16279125213623, 17.886131286621094 ], [ 5.428823947906494, 10.16279125213623, 12.457307815551758 ], [ 5.428823947906494, 8.35318374633789, 14.266915321350098 ], [ 3.619215965270996, 10.16279125213623, 14.266915321350098 ], [ 9.048039436340332, 2.9243597984313965, 16.076522827148438 ], [ 9.048039436340332, 1.1147518157958984, 17.886131286621094 ], [ 7.238431930541992, 2.9243597984313965, 17.886131286621094 ], [ 9.048039436340332, 2.9243597984313965, 12.457307815551758 ], [ 9.048039436340332, 1.1147518157958984, 14.266915321350098 ], [ 7.238431930541992, 2.9243597984313965, 14.266915321350098 ], [ 9.048039436340332, 6.543575763702393, 16.076522827148438 ], [ 9.048039436340332, 4.7339677810668945, 17.886131286621094 ], [ 7.238431930541992, 6.543575763702393, 17.886131286621094 ], [ 9.048039436340332, 6.543575763702393, 12.457307815551758 ], [ 9.048039436340332, 4.7339677810668945, 14.266915321350098 ], [ 7.238431930541992, 6.543575763702393, 14.266915321350098 ], [ 9.048039436340332, 10.16279125213623, 16.076522827148438 ], [ 9.048039436340332, 8.35318374633789, 17.886131286621094 ], [ 7.238431930541992, 10.16279125213623, 17.886131286621094 ], [ 9.048039436340332, 10.16279125213623, 12.457307815551758 ], [ 9.048039436340332, 8.35318374633789, 14.266915321350098 ], [ 7.238431930541992, 10.16279125213623, 14.266915321350098 ], [ 0, 1.1147518157958984, 16.076522827148438 ], [ 0, 1.1147518157958984, 12.457307815551758 ], [ 0, 4.7339677810668945, 16.076522827148438 ], [ 0, 4.7339677810668945, 12.457307815551758 ], [ 0, 8.35318374633789, 16.076522827148438 ], [ 0, 8.35318374633789, 12.457307815551758 ], [ 3.619215965270996, 1.1147518157958984, 16.076522827148438 ], [ 3.619215965270996, 1.1147518157958984, 12.457307815551758 ], [ 3.619215965270996, 4.7339677810668945, 16.076522827148438 ], [ 3.619215965270996, 4.7339677810668945, 12.457307815551758 ], [ 3.619215965270996, 8.35318374633789, 16.076522827148438 ], [ 3.619215965270996, 8.35318374633789, 12.457307815551758 ], [ 7.238431930541992, 1.1147518157958984, 16.076522827148438 ], [ 7.238431930541992, 1.1147518157958984, 12.457307815551758 ], [ 7.238431930541992, 4.7339677810668945, 16.076522827148438 ], [ 7.238431930541992, 4.7339677810668945, 12.457307815551758 ], [ 7.238431930541992, 8.35318374633789, 16.076522827148438 ], [ 7.238431930541992, 8.35318374633789, 12.457307815551758 ], [ 1.809607982635498, 2.344507932662964, 20.57613182067871 ], [ 1.809607982635498, 2.1489651203155518, 21.62811279296875 ], [ 0.9359501004219055, 2.9055750370025635, 20.317625045776367 ], [ 2.6832659244537354, 2.9055750370025635, 20.317625045776367 ], [ 1.809607982635498, 0.27470728754997253, 20.351131439208984 ], [ 1.809607982635498, 1.1147518157958984, 19.866130828857422 ] ]
[ true, true, true ]
CH4Fe54OPt18
CFe54H4OPt18
A54B18C4DE
[ "C", "Fe", "H", "O", "Pt" ]
[ 0.01282051282051282, 0.6923076923076923, 0.05128205128205128, 0.01282051282051282, 0.23076923076923078 ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 6, 1, 1, 1, 1, 8 ]
78
5
0
[ 0, 0, 0 ]
[ "ocp10k_17923", "ocp10k_42866", "ocp100k_132866", "ocp100k_107923", "ocp_all_493194", "ocp_all_468251" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009803381456173461955832
10098033814561734619558323004336025852934702656477842873619649937804702687476184284384563510206475472761634627595637103940659234119563874354953496683988967
2025-04-17T17:45:49
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
1.194437
[]
[]
null
null
null
null
null
null
null
null
null
CO_5844647251940556846880825
5844647251940556846880825093434356782895521267472425541882600212619073896371930490967373783008573671618109735222794972436506659984423772855012745494600983
9355182678351038660631296601743424544003046629016498781051307936742184022526930137771648055303427662944504447579174105570587344944189283251491607314955322
[ [ 12.968798637390137, 0, -3.8516478538513184 ], [ 0, 30.453697204589844, -3.8516478538513184 ], [ 0, 0, 30.813182830810547 ] ]
[ [ 0.19304458796977997, 11.246381759643555, 12.421565055847168 ], [ 0.19304458796977997, 26.473230361938477, 8.569916725158691 ], [ 6.677443981170654, 11.593892097473145, 8.569916725158691 ], [ 6.677443981170654, 26.820741653442383, 8.569916725158691 ], [ 12.77575397491455, 3.9804675579071045, 10.49574089050293 ], [ 12.77575397491455, 19.207317352294922, 6.644092559814453 ], [ 6.291354656219482, 3.6329567432403564, 10.49574089050293 ], [ 6.291354656219482, 18.859806060791016, 10.49574089050293 ], [ 8.911296844482422, 8.485528945922852, 8.569916725158691 ], [ 8.911296844482422, 23.712377548217773, 8.569916725158691 ], [ 4.057501792907715, 6.74131965637207, 10.49574089050293 ], [ 4.057501792907715, 21.968168258666992, 10.49574089050293 ], [ 10.541900634765625, 0.8721047043800354, 10.49574089050293 ], [ 10.541900634765625, 16.098953247070312, 6.644092559814453 ], [ 2.4268975257873535, 14.354743957519531, 12.421565055847168 ], [ 2.4268975257873535, 29.581592559814453, 8.569916725158691 ], [ 0.19304458796977997, 11.246381759643555, 16.273212432861328 ], [ 0.19304458796977997, 26.473230361938477, 12.421565055847168 ], [ 6.677443981170654, 11.593892097473145, 12.421565055847168 ], [ 6.677443981170654, 26.820741653442383, 12.421565055847168 ], [ 12.77575397491455, 3.9804675579071045, 14.34738826751709 ], [ 12.77575397491455, 19.207317352294922, 10.49574089050293 ], [ 6.291354656219482, 3.6329567432403564, 14.34738826751709 ], [ 6.291354656219482, 18.859806060791016, 14.34738826751709 ], [ 8.911296844482422, 8.485528945922852, 12.421565055847168 ], [ 8.911296844482422, 23.712377548217773, 12.421565055847168 ], [ 4.057501792907715, 6.74131965637207, 14.34738826751709 ], [ 4.057501792907715, 21.968168258666992, 14.34738826751709 ], [ 10.541900634765625, 0.8721047043800354, 14.34738826751709 ], [ 10.541900634765625, 16.098953247070312, 10.49574089050293 ], [ 2.4268975257873535, 14.354743957519531, 16.273212432861328 ], [ 2.4268975257873535, 29.581592559814453, 12.421565055847168 ], [ 2.320615530014038, 7.348994255065918, 12.421565055847168 ], [ 2.320615530014038, 22.575843811035156, 8.569916725158691 ], [ 2.7513668537139893, 11.72416877746582, 12.421565055847168 ], [ 2.7513668537139893, 26.951017379760742, 8.569916725158691 ], [ 10.217432022094727, 3.5026803016662598, 10.49574089050293 ], [ 10.217432022094727, 18.729528427124023, 6.644092559814453 ], [ 10.64818286895752, 7.877854347229004, 10.49574089050293 ], [ 10.64818286895752, 23.104703903198242, 6.644092559814453 ], [ 9.235766410827637, 11.116105079650879, 8.569916725158691 ], [ 9.235766410827637, 26.342952728271484, 8.569916725158691 ], [ 3.733032464981079, 4.110744476318359, 10.49574089050293 ], [ 3.733032464981079, 19.33759307861328, 10.49574089050293 ], [ 0.5148956775665283, 2.2577733993530273, 12.421565055847168 ], [ 0.5148956775665283, 17.484622955322266, 12.421565055847168 ], [ 4.163783550262451, 14.962418556213379, 10.49574089050293 ], [ 4.163783550262451, 30.189268112182617, 6.644092559814453 ], [ 6.999294757843018, 5.355650901794434, 12.421564102172852 ], [ 6.999294757843018, 20.582500457763672, 8.569916725158691 ], [ 8.805014610290527, 0.26443007588386536, 12.421564102172852 ], [ 8.805014610290527, 15.491278648376465, 8.569916725158691 ], [ 5.969503402709961, 9.871197700500488, 10.49574089050293 ], [ 5.969503402709961, 25.098047256469727, 10.49574089050293 ], [ 12.453902244567871, 12.969075202941895, 6.644092559814453 ], [ 12.453902244567871, 28.195924758911133, 6.644092559814453 ], [ 2.320615530014038, 7.348994255065918, 16.273212432861328 ], [ 2.320615530014038, 22.575843811035156, 12.421565055847168 ], [ 2.7513668537139893, 11.72416877746582, 16.273212432861328 ], [ 2.7513668537139893, 26.951017379760742, 12.421565055847168 ], [ 10.217432022094727, 3.5026803016662598, 14.34738826751709 ], [ 10.217432022094727, 18.729528427124023, 10.49574089050293 ], [ 10.64818286895752, 7.877854347229004, 14.34738826751709 ], [ 10.64818286895752, 23.104703903198242, 10.49574089050293 ], [ 9.235766410827637, 11.116105079650879, 12.421565055847168 ], [ 9.235766410827637, 26.342952728271484, 12.421565055847168 ], [ 3.733032464981079, 4.110744476318359, 14.34738826751709 ], [ 3.733032464981079, 19.33759307861328, 14.34738826751709 ], [ 0.5148956775665283, 2.2577733993530273, 16.273212432861328 ], [ 0.5148956775665283, 17.484622955322266, 16.273212432861328 ], [ 4.163783550262451, 14.962418556213379, 14.34738826751709 ], [ 4.163783550262451, 30.189268112182617, 10.49574089050293 ], [ 6.999294757843018, 5.355650901794434, 16.273212432861328 ], [ 6.999294757843018, 20.582500457763672, 12.421564102172852 ], [ 8.805014610290527, 0.26443007588386536, 16.273212432861328 ], [ 8.805014610290527, 15.491278648376465, 12.421564102172852 ], [ 5.969503402709961, 9.871197700500488, 14.34738826751709 ], [ 5.969503402709961, 25.098047256469727, 14.34738826751709 ], [ 12.453902244567871, 12.969075202941895, 10.49574089050293 ], [ 12.453902244567871, 28.195924758911133, 10.49574089050293 ], [ 1.1141128540039062, 5.7255144119262695, 17.210102081298828 ] ]
[ true, true, true ]
NSb32Se48
NSb32Se48
A48B32C
[ "N", "Sb", "Se" ]
[ 0.012345679012345678, 0.3950617283950617, 0.5925925925925926 ]
[ 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 7 ]
81
3
0
[ 0, 0, 0 ]
[ "ocp10k_11915", "ocp10k_36858", "ocp100k_126858", "ocp100k_101915", "ocp_all_487186", "ocp_all_462243" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1009770259329341050182680
10097702593293410501826802411722707775997142890468713102974389262121045003565854017634938733575583706338128238611636987164626563884317778836277063276181192
2025-04-16T21:56:50
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
2.663213
[]
[]
null
null
null
null
null
null
null
null
null
CO_8918413336166485748622625
8918413336166485748622625843557705474890397776181301521961651147373159818782853502063800783325304121195621243751800976946851524640403185132833266169704599
3947828139673143592232748656413172915383063174477756361933032946748055715439429699890993023851417947128565394581229142952357738594685440468895539518643336
[ [ 9.18304443359375, 0, 0 ], [ 0, 9.18304443359375, 0 ], [ 0, 0, 36.732177734375 ] ]
[ [ 4.591522216796875, 6.887282848358154, 21.235788345336914 ], [ 2.2957611083984375, 0, 16.644268035888672 ], [ 0, 4.591522216796875, 18.940027236938477 ], [ 4.591522216796875, 2.2957611083984375, 21.235788345336914 ], [ 6.887282848358154, 0, 16.644268035888672 ], [ 0, 4.591522216796875, 14.348505973815918 ], [ 4.591522216796875, 4.591522216796875, 16.644268035888672 ], [ 0, 0, 21.235788345336914 ], [ 3.272322654724121, 4.591522216796875, 19.387632369995117 ], [ 4.591522216796875, 7.3348870277404785, 17.96346664428711 ], [ 1.8481569290161133, 5.910721302032471, 16.644268035888672 ], [ 5.910721302032471, 4.591522216796875, 23.083946228027344 ], [ 4.591522216796875, 1.8481569290161133, 15.325067520141602 ], [ 7.3348870277404785, 3.272322654724121, 16.644268035888672 ], [ 5.910721302032471, 4.591522216796875, 19.387632369995117 ], [ 4.591522216796875, 1.8481569290161133, 17.96346664428711 ], [ 3.272322654724121, 4.591522216796875, 23.083946228027344 ], [ 4.591522216796875, 7.3348870277404785, 15.325067520141602 ], [ 7.3348870277404785, 5.910721302032471, 16.644268035888672 ], [ 1.8481569290161133, 3.272322654724121, 16.644268035888672 ], [ 0, 7.863844394683838, 14.796110153198242 ], [ 2.7433650493621826, 0, 22.554988861083984 ], [ 1.3191993236541748, 6.439679145812988, 21.235788345336914 ], [ 0, 1.3191993236541748, 18.49242401123047 ], [ 6.439679145812988, 0, 19.916589736938477 ], [ 7.863844394683838, 2.7433650493621826, 21.235788345336914 ], [ 0, 1.3191993236541748, 14.796110153198242 ], [ 6.439679145812988, 0, 22.554988861083984 ], [ 0, 7.863844394683838, 18.49242401123047 ], [ 2.7433650493621826, 0, 19.916589736938477 ], [ 1.3191993236541748, 2.7433650493621826, 21.235788345336914 ], [ 7.863844394683838, 6.439679145812988, 21.235788345336914 ], [ 2.2957611083984375, 6.887282848358154, 18.940027236938477 ], [ 6.887282848358154, 2.2957611083984375, 14.348505973815918 ], [ 6.887282848358154, 2.2957611083984375, 18.940027236938477 ], [ 2.2957611083984375, 6.887282848358154, 14.348505973815918 ], [ 6.887282848358154, 6.887282848358154, 14.348505973815918 ], [ 2.2957611083984375, 2.2957611083984375, 18.940027236938477 ], [ 2.2957611083984375, 2.2957611083984375, 14.348505973815918 ], [ 6.887282848358154, 6.887282848358154, 18.940027236938477 ], [ 0.3816753029823303, 1.5002142190933228, 22.34833335876465 ], [ 0.051705680787563324, 1.652815341949463, 23.66921615600586 ] ]
[ true, true, true ]
Ca6Ge26Ir8NO
Ca6Ge26Ir8NO
A26B8C6DE
[ "Ca", "Ge", "Ir", "N", "O" ]
[ 0.14285714285714285, 0.6190476190476191, 0.19047619047619047, 0.023809523809523808, 0.023809523809523808 ]
[ 20, 20, 20, 20, 20, 20, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 77, 77, 77, 77, 77, 77, 77, 77, 7, 8 ]
42
5
0
[ 0, 0, 0 ]
[ "ocp10k_30329", "ocp10k_55272", "ocp100k_145272", "ocp100k_120329", "ocp_all_480657", "ocp_all_505600" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1006580562471511225235087
10065805624715112252350872617669320953905222944134282753225918529621071098416684050056653945054955855609695386931785957150166767251205386057173253660415176
2025-04-16T21:21:56
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.775811
[]
[]
null
null
null
null
null
null
null
null
null
CO_5007135836483977144404103
5007135836483977144404103377130204903894927366924112849772125766911137944939898845230879739290768496596858251279803649148052483955924678640491203237060039
4748916465649358556510740373205834211260895987181559999766262154298225081749607373021247498403579928597898511219671136216031710895952330629812055365690237
[ [ 8.569202423095703, 0, 0 ], [ 0, 9.21108341217041, 2.8951547145843506 ], [ 0, 0, 33.793758392333984 ] ]
[ [ 0, 0, 15.689959526062012 ], [ 0, 2.3027708530426025, 13.999908447265625 ], [ 0, 0, 20.51763916015625 ], [ 0, 2.3027708530426025, 18.82758903503418 ], [ 0, 4.605541706085205, 17.137537002563477 ], [ 0, 6.9083123207092285, 15.44748592376709 ], [ 0, 4.605541706085205, 21.96521759033203 ], [ 0, 6.9083123207092285, 20.275165557861328 ], [ 2.856400966644287, 0, 15.689959526062012 ], [ 2.856400966644287, 2.3027708530426025, 13.999908447265625 ], [ 2.856400966644287, 0, 20.51763916015625 ], [ 2.856400966644287, 2.3027708530426025, 18.82758903503418 ], [ 2.856400966644287, 4.605541706085205, 17.137537002563477 ], [ 2.856400966644287, 6.9083123207092285, 15.44748592376709 ], [ 2.856400966644287, 4.605541706085205, 21.96521759033203 ], [ 2.856400966644287, 6.9083123207092285, 20.275165557861328 ], [ 5.712801933288574, 0, 15.689959526062012 ], [ 5.712801933288574, 2.3027708530426025, 13.999908447265625 ], [ 5.712801933288574, 0, 20.51763916015625 ], [ 5.712801933288574, 2.3027708530426025, 18.82758903503418 ], [ 5.712801933288574, 4.605541706085205, 17.137537002563477 ], [ 5.712801933288574, 6.9083123207092285, 15.44748592376709 ], [ 5.712801933288574, 4.605541706085205, 21.96521759033203 ], [ 5.712801933288574, 6.9083123207092285, 20.275165557861328 ], [ 1.4282004833221436, 0, 13.276119232177734 ], [ 1.4282004833221436, 2.3027708530426025, 16.413747787475586 ], [ 1.4282004833221436, 0, 18.10379981994629 ], [ 1.4282004833221436, 2.3027708530426025, 21.24142837524414 ], [ 1.4282004833221436, 4.605541706085205, 14.7236967086792 ], [ 1.4282004833221436, 6.9083123207092285, 17.861326217651367 ], [ 1.4282004833221436, 4.605541706085205, 19.551376342773438 ], [ 1.4282004833221436, 6.9083123207092285, 22.68900489807129 ], [ 4.284601211547852, 0, 13.276119232177734 ], [ 4.284601211547852, 2.3027708530426025, 16.413747787475586 ], [ 4.284601211547852, 0, 18.10379981994629 ], [ 4.284601211547852, 2.3027708530426025, 21.24142837524414 ], [ 4.284601211547852, 4.605541706085205, 14.7236967086792 ], [ 4.284601211547852, 6.9083123207092285, 17.861326217651367 ], [ 4.284601211547852, 4.605541706085205, 19.551376342773438 ], [ 4.284601211547852, 6.9083123207092285, 22.68900489807129 ], [ 7.141002178192139, 0, 13.276119232177734 ], [ 7.141002178192139, 2.3027708530426025, 16.413747787475586 ], [ 7.141002178192139, 0, 18.10379981994629 ], [ 7.141002178192139, 2.3027708530426025, 21.24142837524414 ], [ 7.141002178192139, 4.605541706085205, 14.7236967086792 ], [ 7.141002178192139, 6.9083123207092285, 17.861326217651367 ], [ 7.141002178192139, 4.605541706085205, 19.551376342773438 ], [ 7.141002178192139, 6.9083123207092285, 22.68900489807129 ], [ 6.512878894805908, 2.787510871887207, 23.239673614501953 ], [ 6.512878894805908, 3.642965316772461, 23.882400512695312 ], [ 5.639220714569092, 2.199373960494995, 23.42866325378418 ], [ 7.386536598205566, 2.199373960494995, 23.42866325378418 ] ]
[ true, true, true ]
CH3Pd24Ti24
CH3Pd24Ti24
A24B24C3D
[ "C", "H", "Pd", "Ti" ]
[ 0.019230769230769232, 0.057692307692307696, 0.46153846153846156, 0.46153846153846156 ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 6, 1, 1, 1 ]
52
4
0
[ 0, 0, 0 ]
[ "ocp10k_22946", "ocp10k_47889", "ocp100k_112946", "ocp100k_137889", "ocp_all_498217", "ocp_all_473274" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1006564416444678451734503
10065644164446784517345034575801772255898586754260757438198911099470332311066676732548870448745782477855003978476425815320335182736318237478384685404944671
2025-04-16T18:55:36
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-1.675464
[]
[]
null
null
null
null
null
null
null
null
null
CO_6411469360050301147297261
6411469360050301147297261905086623694588429704431218931408965296697499217469959788016505323942543425399322947459033067039253338329558069937225576929039600
6740395551702423914618919092419728610587137568656312931554620891524026443377656631754253853162422964079248779025003628973104892705466398677799769961608598
[ [ 12.729963302612305, 0, 0 ], [ -3.182490825653076, 22.679012298583984, -3.182490825653076 ], [ 0, 0, 38.18988800048828 ] ]
[ [ -3.182490715403219e-8, 8.799013137817383, 22.971311569213867 ], [ -3.182490715403219e-8, 20.138519287109375, 16.60633087158203 ], [ 3.182490825653076, 20.138519287109375, 19.788820266723633 ], [ 3.182490825653076, 8.799013137817383, 19.788820266723633 ], [ -3.182490715403219e-8, 3.1292595863342285, 19.788820266723633 ], [ -3.182490715403219e-8, 14.468766212463379, 19.788820266723633 ], [ 3.182490825653076, 14.468766212463379, 22.971311569213867 ], [ 3.182490825653076, 3.1292595863342285, 22.971311569213867 ], [ -3.182490715403219e-8, 8.799013137817383, 16.60633087158203 ], [ -3.182490715403219e-8, 20.138519287109375, 10.241348266601562 ], [ 3.182490825653076, 20.138519287109375, 13.423839569091797 ], [ 3.182490825653076, 8.799013137817383, 13.423839569091797 ], [ -3.182490715403219e-8, 3.1292595863342285, 13.423839569091797 ], [ -3.182490715403219e-8, 14.468766212463379, 13.423839569091797 ], [ 3.182490825653076, 14.468766212463379, 16.60633087158203 ], [ 3.182490825653076, 3.1292595863342285, 16.60633087158203 ], [ 6.364981651306152, 8.799013137817383, 22.971311569213867 ], [ 6.364981651306152, 20.138519287109375, 16.60633087158203 ], [ 9.54747200012207, 20.138519287109375, 19.788820266723633 ], [ 9.54747200012207, 8.799013137817383, 19.788820266723633 ], [ 6.364981651306152, 3.1292595863342285, 19.788820266723633 ], [ 6.364981651306152, 14.468766212463379, 19.788820266723633 ], [ 9.54747200012207, 14.468766212463379, 22.971311569213867 ], [ 9.54747200012207, 3.1292595863342285, 22.971311569213867 ], [ 6.364981651306152, 8.799013137817383, 16.60633087158203 ], [ 6.364981651306152, 20.138519287109375, 10.241348266601562 ], [ 9.54747200012207, 20.138519287109375, 13.423839569091797 ], [ 9.54747200012207, 8.799013137817383, 13.423839569091797 ], [ 6.364981651306152, 3.1292595863342285, 13.423839569091797 ], [ 6.364981651306152, 14.468766212463379, 13.423839569091797 ], [ 9.54747200012207, 14.468766212463379, 16.60633087158203 ], [ 9.54747200012207, 3.1292595863342285, 16.60633087158203 ], [ 1.5912452936172485, 0.29438289999961853, 21.38006591796875 ], [ 1.5912452936172485, 11.633889198303223, 21.38006591796875 ], [ -1.591245412826538, 11.633889198303223, 18.19757652282715 ], [ 4.773736000061035, 0.29438289999961853, 24.562557220458984 ], [ 4.773736000061035, 0.29438289999961853, 21.38006591796875 ], [ -1.591245412826538, 11.633889198303223, 21.38006591796875 ], [ 1.5912452936172485, 11.633889198303223, 18.19757652282715 ], [ 1.5912452936172485, 0.29438289999961853, 24.562557220458984 ], [ 3.182490587234497, 21.45696258544922, 16.60633087158203 ], [ -6.364981430806438e-8, 10.11745548248291, 19.788820266723633 ], [ 3.182490587234497, 10.11745548248291, 22.971311569213867 ], [ -6.364981430806438e-8, 21.45696258544922, 19.788820266723633 ], [ 8.351213809974142e-18, 1.8108166456222534, 22.971311569213867 ], [ 3.104165316939177e-17, 13.150322914123535, 22.971311569213867 ], [ 3.182490825653076, 13.150322914123535, 19.788820266723633 ], [ 3.182490825653076, 1.8108166456222534, 19.788820266723633 ], [ 4.773736000061035, 5.964136123657227, 21.38006591796875 ], [ -1.591245412826538, 17.30364227294922, 21.38006591796875 ], [ 1.5912452936172485, 17.30364227294922, 18.19757652282715 ], [ 1.5912452936172485, 5.964136123657227, 24.562557220458984 ], [ 1.5912452936172485, 5.964136123657227, 21.38006591796875 ], [ 1.5912452936172485, 17.30364227294922, 21.38006591796875 ], [ -1.591245412826538, 17.30364227294922, 18.19757652282715 ], [ 4.773736000061035, 5.964136123657227, 24.562557220458984 ], [ -6.364981430806438e-8, 4.447702407836914, 22.971311569213867 ], [ -6.364981430806438e-8, 15.787208557128906, 22.971311569213867 ], [ 3.182490587234497, 15.787208557128906, 19.788820266723633 ], [ 3.182490587234497, 4.447702407836914, 19.788820266723633 ], [ -7.998064929312388e-17, 7.480569839477539, 19.788820266723633 ], [ -7.998064929312388e-17, 18.82007598876953, 19.788820266723633 ], [ 3.182490825653076, 18.82007598876953, 16.60633087158203 ], [ 3.182490825653076, 7.480569839477539, 22.971311569213867 ], [ 1.5912452936172485, 0.29438289999961853, 15.015085220336914 ], [ 1.5912452936172485, 11.633889198303223, 15.015084266662598 ], [ -1.591245412826538, 11.633889198303223, 11.83259391784668 ], [ 4.773736000061035, 0.29438289999961853, 18.19757652282715 ], [ 4.773736000061035, 0.29438289999961853, 15.015085220336914 ], [ -1.591245412826538, 11.633889198303223, 15.015084266662598 ], [ 1.5912452936172485, 11.633889198303223, 11.83259391784668 ], [ 1.5912452936172485, 0.29438289999961853, 18.19757652282715 ], [ 3.182490587234497, 21.45696258544922, 10.241348266601562 ], [ -6.364981430806438e-8, 10.11745548248291, 13.423839569091797 ], [ 3.182490587234497, 10.11745548248291, 16.60633087158203 ], [ -6.364981430806438e-8, 21.45696258544922, 13.423839569091797 ], [ 8.351213809974142e-18, 1.8108166456222534, 16.60633087158203 ], [ 3.104165316939177e-17, 13.150322914123535, 16.60633087158203 ], [ 3.182490825653076, 13.150322914123535, 13.423839569091797 ], [ 3.182490825653076, 1.8108166456222534, 13.423839569091797 ], [ 4.773736000061035, 5.964136123657227, 15.015085220336914 ], [ -1.591245412826538, 17.30364227294922, 15.015085220336914 ], [ 1.5912452936172485, 17.30364227294922, 11.83259391784668 ], [ 1.5912452936172485, 5.964136123657227, 18.197574615478516 ], [ 1.5912452936172485, 5.964136123657227, 15.015085220336914 ], [ 1.5912452936172485, 17.30364227294922, 15.015085220336914 ], [ -1.591245412826538, 17.30364227294922, 11.83259391784668 ], [ 4.773736000061035, 5.964136123657227, 18.197574615478516 ], [ -6.364981430806438e-8, 4.447702407836914, 16.60633087158203 ], [ -6.364981430806438e-8, 15.787208557128906, 16.60633087158203 ], [ 3.182490587234497, 15.787208557128906, 13.423839569091797 ], [ 3.182490587234497, 4.447702407836914, 13.423839569091797 ], [ -7.998064929312388e-17, 7.480569839477539, 13.423839569091797 ], [ -7.998064929312388e-17, 18.82007598876953, 13.423839569091797 ], [ 3.182490825653076, 18.82007598876953, 10.241349220275879 ], [ 3.182490825653076, 7.480569839477539, 16.60633087158203 ], [ 7.956226825714111, 0.29438289999961853, 21.38006591796875 ], [ 7.956226825714111, 11.633889198303223, 21.38006591796875 ], [ 4.773736000061035, 11.633889198303223, 18.19757652282715 ], [ 11.138717651367188, 0.29438289999961853, 24.562557220458984 ], [ 11.138717651367188, 0.29438289999961853, 21.38006591796875 ], [ 4.773736000061035, 11.633889198303223, 21.38006591796875 ], [ 7.956226825714111, 11.633889198303223, 18.19757652282715 ], [ 7.956226825714111, 0.29438289999961853, 24.562557220458984 ], [ 9.54747200012207, 21.45696258544922, 16.60633087158203 ], [ 6.364981651306152, 10.11745548248291, 19.788820266723633 ], [ 9.54747200012207, 10.11745548248291, 22.971311569213867 ], [ 6.364981651306152, 21.45696258544922, 19.788820266723633 ], [ 6.364981651306152, 1.8108166456222534, 22.971311569213867 ], [ 6.364981651306152, 13.150322914123535, 22.971311569213867 ], [ 9.54747200012207, 13.150322914123535, 19.788820266723633 ], [ 9.54747200012207, 1.8108166456222534, 19.788820266723633 ], [ 11.138717651367188, 5.964136123657227, 21.38006591796875 ], [ 4.773736000061035, 17.30364227294922, 21.38006591796875 ], [ 7.956226825714111, 17.30364227294922, 18.19757652282715 ], [ 7.956226825714111, 5.964136123657227, 24.562557220458984 ], [ 7.956226825714111, 5.964136123657227, 21.38006591796875 ], [ 7.956226825714111, 17.30364227294922, 21.38006591796875 ], [ 4.773736000061035, 17.30364227294922, 18.19757652282715 ], [ 11.138717651367188, 5.964136123657227, 24.562557220458984 ], [ 6.364981651306152, 4.447702407836914, 22.971311569213867 ], [ 6.364981651306152, 15.787208557128906, 22.971311569213867 ], [ 9.54747200012207, 15.787208557128906, 19.788820266723633 ], [ 9.54747200012207, 4.447702407836914, 19.788820266723633 ], [ 6.364981651306152, 7.480569839477539, 19.788820266723633 ], [ 6.364981651306152, 18.82007598876953, 19.788820266723633 ], [ 9.54747200012207, 18.82007598876953, 16.60633087158203 ], [ 9.54747200012207, 7.480569839477539, 22.971311569213867 ], [ 7.956226825714111, 0.29438289999961853, 15.015085220336914 ], [ 7.956226825714111, 11.633889198303223, 15.015084266662598 ], [ 4.773736000061035, 11.633889198303223, 11.83259391784668 ], [ 11.138717651367188, 0.29438289999961853, 18.19757652282715 ], [ 11.138717651367188, 0.29438289999961853, 15.015085220336914 ], [ 4.773736000061035, 11.633889198303223, 15.015084266662598 ], [ 7.956226825714111, 11.633889198303223, 11.83259391784668 ], [ 7.956226825714111, 0.29438289999961853, 18.19757652282715 ], [ 9.54747200012207, 21.45696258544922, 10.241348266601562 ], [ 6.364981651306152, 10.11745548248291, 13.423839569091797 ], [ 9.54747200012207, 10.11745548248291, 16.60633087158203 ], [ 6.364981651306152, 21.45696258544922, 13.423839569091797 ], [ 6.364981651306152, 1.8108166456222534, 16.60633087158203 ], [ 6.364981651306152, 13.150322914123535, 16.60633087158203 ], [ 9.54747200012207, 13.150322914123535, 13.423839569091797 ], [ 9.54747200012207, 1.8108166456222534, 13.423839569091797 ], [ 11.138717651367188, 5.964136123657227, 15.015085220336914 ], [ 4.773736000061035, 17.30364227294922, 15.015085220336914 ], [ 7.956226825714111, 17.30364227294922, 11.83259391784668 ], [ 7.956226825714111, 5.964136123657227, 18.197574615478516 ], [ 7.956226825714111, 5.964136123657227, 15.015085220336914 ], [ 7.956226825714111, 17.30364227294922, 15.015085220336914 ], [ 4.773736000061035, 17.30364227294922, 11.83259391784668 ], [ 11.138717651367188, 5.964136123657227, 18.197574615478516 ], [ 6.364981651306152, 4.447702407836914, 16.60633087158203 ], [ 6.364981651306152, 15.787208557128906, 16.60633087158203 ], [ 9.54747200012207, 15.787208557128906, 13.423839569091797 ], [ 9.54747200012207, 4.447702407836914, 13.423839569091797 ], [ 6.364981651306152, 7.480569839477539, 13.423839569091797 ], [ 6.364981651306152, 18.82007598876953, 13.423839569091797 ], [ 9.54747200012207, 18.82007598876953, 10.241349220275879 ], [ 9.54747200012207, 7.480569839477539, 16.60633087158203 ], [ 3.182490825653076, 11.895161628723145, 23.820228576660156 ], [ 3.182490825653076, 11.895161628723145, 25.340229034423828 ], [ 3.182490587234497, 10.968514442443848, 25.875228881835938 ], [ 3.182490825653076, 12.821808815002441, 25.875228881835938 ] ]
[ true, true, true ]
C2H2Al128Sr32
Al64CHSr16
A64B16CD
[ "Al", "C", "H", "Sr" ]
[ 0.7804878048780488, 0.012195121951219513, 0.012195121951219513, 0.1951219512195122 ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 6, 6, 1, 1 ]
164
4
0
[ 0, 0, 0 ]
[ "ocp10k_22089", "ocp10k_47032", "ocp100k_137032", "ocp100k_112089", "ocp_all_497360", "ocp_all_472417" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1006575788594144919358310
10065757885941449193583104384928000026073489815229578250505687184864595538721780904691466210067462076484493194997217837687011804658625725719299880009168273
2025-04-16T18:46:47
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.655698
[]
[]
null
null
null
null
null
null
null
null
null
CO_5620437827967381093844964
5620437827967381093844964234270920580980469368204656460400708020642010573151817157153099619513923562159990385610862398176083176068605023307920133270013896
1502243095390348952745406986553144120323687286841760435300415178352292875628963297563344326101110400295039317470996705084676991063348802697170931744159133
[ [ 8.190047264099121, 0, 0 ], [ 4.0950236320495605, 8.486990928649902, 2.445486545562744 ], [ 0, 0, 33.98313903808594 ] ]
[ [ 4.0950236320495605, 2.8289971351623535, 16.39076805114746 ], [ 0, 0, 13.687653541564941 ], [ 2.0475118160247803, 1.4144985675811768, 12.207282066345215 ], [ 4.0950236320495605, 2.8289971351623535, 22.054624557495117 ], [ 0, 0, 19.35150909423828 ], [ 2.0475118160247803, 1.4144985675811768, 17.871139526367188 ], [ 6.14253568649292, 7.072492599487305, 17.613510131835938 ], [ 2.0475118160247803, 4.243495464324951, 14.910396575927734 ], [ 4.0950236320495605, 5.657994270324707, 13.430025100708008 ], [ 6.14253568649292, 7.072492599487305, 23.277366638183594 ], [ 2.0475118160247803, 4.243495464324951, 20.57425308227539 ], [ 4.0950236320495605, 5.657994270324707, 19.093881607055664 ], [ 8.190047264099121, 2.8289971351623535, 16.39076805114746 ], [ 4.0950236320495605, 0, 13.687653541564941 ], [ 6.14253568649292, 1.4144985675811768, 12.207282066345215 ], [ 8.190047264099121, 2.8289971351623535, 22.054624557495117 ], [ 4.0950236320495605, 0, 19.35150909423828 ], [ 6.14253568649292, 1.4144985675811768, 17.871139526367188 ], [ 10.23755931854248, 7.072492599487305, 17.613510131835938 ], [ 6.14253568649292, 4.243495464324951, 14.910396575927734 ], [ 8.190047264099121, 5.657994270324707, 13.430025100708008 ], [ 10.23755931854248, 7.072492599487305, 23.277366638183594 ], [ 6.14253568649292, 4.243495464324951, 20.57425308227539 ], [ 8.190047264099121, 5.657994270324707, 19.093881607055664 ], [ 4.0950236320495605, 2.8289971351623535, 13.558839797973633 ], [ 0, 0, 16.519580841064453 ], [ 2.0475118160247803, 1.4144985675811768, 15.039210319519043 ], [ 4.0950236320495605, 2.8289971351623535, 19.22269630432129 ], [ 0, 0, 22.18343734741211 ], [ 2.0475118160247803, 1.4144985675811768, 20.703067779541016 ], [ 6.14253568649292, 7.072492599487305, 14.781582832336426 ], [ 2.0475118160247803, 4.243495464324951, 17.742324829101562 ], [ 4.0950236320495605, 5.657994270324707, 16.261953353881836 ], [ 6.14253568649292, 7.072492599487305, 20.445438385009766 ], [ 2.0475118160247803, 4.243495464324951, 23.40618133544922 ], [ 4.0950236320495605, 5.657994270324707, 21.925809860229492 ], [ 8.190047264099121, 2.8289971351623535, 13.558839797973633 ], [ 4.0950236320495605, 0, 16.519580841064453 ], [ 6.14253568649292, 1.4144985675811768, 15.039210319519043 ], [ 8.190047264099121, 2.8289971351623535, 19.22269630432129 ], [ 4.0950236320495605, 0, 22.18343734741211 ], [ 6.14253568649292, 1.4144985675811768, 20.703067779541016 ], [ 10.23755931854248, 7.072492599487305, 14.781582832336426 ], [ 6.14253568649292, 4.243495464324951, 17.742324829101562 ], [ 8.190047264099121, 5.657994270324707, 16.261953353881836 ], [ 10.23755931854248, 7.072492599487305, 20.445438385009766 ], [ 6.14253568649292, 4.243495464324951, 23.40618133544922 ], [ 8.190047264099121, 5.657994270324707, 21.925809860229492 ], [ 5.034789562225342, 4.567000865936279, 25.01508903503418 ], [ 4.170833587646484, 4.510116100311279, 23.765790939331055 ], [ 5.349698543548584, 3.661087989807129, 25.489486694335938 ], [ 5.689852237701416, 6.679932594299316, 25.9198055267334 ], [ 5.423989772796631, 5.822382926940918, 25.55261993408203 ] ]
[ true, true, true ]
C2H2Ir24Nb24O
C2H2Ir24Nb24O
A24B24C2D2E
[ "C", "H", "Ir", "Nb", "O" ]
[ 0.03773584905660377, 0.03773584905660377, 0.4528301886792453, 0.4528301886792453, 0.018867924528301886 ]
[ 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 6, 6, 1, 1, 8 ]
53
5
0
[ 0, 0, 0 ]
[ "ocp10k_1441", "ocp100k_1441", "ocp_all_1441" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1006528234876498460480004
10065282348764984604800047899453541057521949249700723276464520215482982149997911388727239918044189548532448548392588299119730185428599624722287270847537093
2025-04-16T15:43:58
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.822659
[]
[]
null
null
null
null
null
null
null
null
null
CO_8822349265016982544921403
8822349265016982544921403379264024755962161264801538349426258424485463090068914582460332566013648627650525912446617488218913009399863205498713439579129322
11028177147248500628753917704712711267087328361724054807303085571483614008000998171247583833224784025659853467700895437151662201721465374846914233445983472
[ [ 8.81550407409668, 0, 0 ], [ 4.40775203704834, 7.6344499588012695, 0 ], [ 0, 0, 32.390228271484375 ] ]
[ [ 4.407751560211182, 2.544816732406616, 16.39807891845703 ], [ 2.20387601852417, 1.272408366203308, 19.996994018554688 ], [ 0, 0, 12.799165725708008 ], [ 6.611627578735352, 6.36204195022583, 16.39807891845703 ], [ 4.40775203704834, 5.089633464813232, 19.996994018554688 ], [ 2.20387601852417, 3.8172249794006348, 12.799165725708008 ], [ 8.81550407409668, 2.544816732406616, 16.39807891845703 ], [ 6.611627578735352, 1.272408366203308, 19.996994018554688 ], [ 4.40775203704834, 0, 12.799165725708008 ], [ 11.019379615783691, 6.36204195022583, 16.39807891845703 ], [ 8.81550407409668, 5.089633464813232, 19.996994018554688 ], [ 6.611627578735352, 3.8172249794006348, 12.799165725708008 ], [ 2.20387601852417, 1.272408366203308, 11.899436950683594 ], [ 0, 0, 15.498351097106934 ], [ 4.407751560211182, 2.544816732406616, 19.097265243530273 ], [ 0, 0, 20.8967227935791 ], [ 4.407751560211182, 2.544816732406616, 13.698893547058105 ], [ 2.20387601852417, 1.272408366203308, 17.297807693481445 ], [ 4.40775203704834, 5.089633464813232, 11.899436950683594 ], [ 2.20387601852417, 3.8172249794006348, 15.498351097106934 ], [ 6.611627578735352, 6.36204195022583, 19.097265243530273 ], [ 2.20387601852417, 3.8172249794006348, 20.8967227935791 ], [ 6.611627578735352, 6.36204195022583, 13.698893547058105 ], [ 4.40775203704834, 5.089633464813232, 17.297807693481445 ], [ 6.611627578735352, 1.272408366203308, 11.899436950683594 ], [ 4.40775203704834, 0, 15.498351097106934 ], [ 8.81550407409668, 2.544816732406616, 19.097265243530273 ], [ 4.40775203704834, 0, 20.8967227935791 ], [ 8.81550407409668, 2.544816732406616, 13.698893547058105 ], [ 6.611627578735352, 1.272408366203308, 17.297807693481445 ], [ 8.81550407409668, 5.089633464813232, 11.899436950683594 ], [ 6.611627578735352, 3.8172249794006348, 15.498351097106934 ], [ 11.019379615783691, 6.36204195022583, 19.097265243530273 ], [ 6.611627578735352, 3.8172249794006348, 20.8967227935791 ], [ 11.019379615783691, 6.36204195022583, 13.698893547058105 ], [ 8.81550407409668, 5.089633464813232, 17.297807693481445 ], [ 0, 0, 18.19753646850586 ], [ 4.407751560211182, 2.544816732406616, 10.99970817565918 ], [ 2.20387601852417, 1.272408366203308, 14.59862232208252 ], [ 2.20387601852417, 3.8172249794006348, 18.19753646850586 ], [ 6.611627578735352, 6.36204195022583, 10.99970817565918 ], [ 4.40775203704834, 5.089633464813232, 14.59862232208252 ], [ 4.40775203704834, 0, 18.19753646850586 ], [ 8.81550407409668, 2.544816732406616, 10.99970817565918 ], [ 6.611627578735352, 1.272408366203308, 14.59862232208252 ], [ 6.611627578735352, 3.8172249794006348, 18.19753646850586 ], [ 11.019379615783691, 6.36204195022583, 10.99970817565918 ], [ 8.81550407409668, 5.089633464813232, 14.59862232208252 ], [ 4.407751560211182, 2.544816732406616, 21.26726531982422 ], [ 4.40775203704834, 1.3150606155395508, 21.977266311645508 ], [ 4.40775203704834, 3.4281625747680664, 21.777265548706055 ], [ 4.40775203704834, 0.4317147135734558, 22.48726463317871 ] ]
[ true, true, true ]
H2N2Nb12Ru24Zn12
HNNb6Ru12Zn6
A12B6C6DE
[ "H", "N", "Nb", "Ru", "Zn" ]
[ 0.038461538461538464, 0.038461538461538464, 0.23076923076923078, 0.46153846153846156, 0.23076923076923078 ]
[ 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 7, 7, 1, 1 ]
52
5
0
[ 0, 0, 0 ]
[ "ocp10k_8084", "ocp100k_8084", "ocp_all_8084" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1006732592512132228905181
10067325925121322289051817440276300671512363781857935970529239082285651871847556302609353305217234116801356535084810329886018886665269740535588314608300186
2025-04-16T18:49:16
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.024367
[]
[]
null
null
null
null
null
null
null
null
null
CO_9198913344246850763521095
9198913344246850763521095853856765890107414144624796291063747746376298613938908699637792429916290063993896124577572533103087779302377668209760048154253573
10506819380607952023626526961662641242346983031954695518878765122531165598960560407971637590480815377682097891243445961721132500157751598528469163736726871
[ [ 12.733688354492188, 0, 0 ], [ -3.183422088623047, 9.18974781036377, 2.5992531776428223 ], [ 0, 0, 31.1910400390625 ] ]
[ [ -6.624735249260993e-8, 4.739904880523682, 19.542320251464844 ], [ -6.424735232712919e-8, 1.064005732536316, 16.94306755065918 ], [ -6.824735265809068e-8, 8.415803909301758, 14.3438138961792 ], [ 3.183422088623047, 6.577854633331299, 16.94306755065918 ], [ 3.183422088623047, 2.9019553661346436, 14.3438138961792 ], [ 6.366844177246094, 4.739904880523682, 19.542320251464844 ], [ 6.366844177246094, 1.064005732536316, 16.94306755065918 ], [ 6.366844177246094, 8.415803909301758, 14.3438138961792 ], [ 9.55026626586914, 6.577854633331299, 16.94306755065918 ], [ 9.55026626586914, 2.9019553661346436, 14.3438138961792 ], [ -6.724734902263663e-8, 6.577854633331299, 16.94306755065918 ], [ -6.524734885715588e-8, 2.9019553661346436, 14.3438138961792 ], [ 3.183422088623047, 1.064005732536316, 16.94306755065918 ], [ 3.183422088623047, 8.415803909301758, 14.3438138961792 ], [ 3.183422088623047, 4.739904880523682, 19.542320251464844 ], [ 4.77513313293457, 3.820930242538452, 16.94306755065918 ], [ 4.77513313293457, 0.1450309455394745, 14.3438138961792 ], [ -1.591711163520813, 7.496829509735107, 19.542320251464844 ], [ 1.5917110443115234, 5.65887975692749, 14.3438138961792 ], [ 1.5917110443115234, 1.9829806089401245, 19.542320251464844 ], [ 1.5917110443115234, 3.820930242538452, 16.94306755065918 ], [ 1.5917110443115234, 0.1450309455394745, 14.3438138961792 ], [ 1.5917110443115234, 7.496829509735107, 19.542320251464844 ], [ -1.591711163520813, 5.65887975692749, 14.3438138961792 ], [ 4.77513313293457, 1.9829806089401245, 19.542320251464844 ], [ 6.366844177246094, 6.577854633331299, 16.94306755065918 ], [ 6.366844177246094, 2.9019553661346436, 14.3438138961792 ], [ 9.55026626586914, 1.064005732536316, 16.94306755065918 ], [ 9.55026626586914, 8.415803909301758, 14.3438138961792 ], [ 9.55026626586914, 4.739904880523682, 19.542320251464844 ], [ 11.141977310180664, 3.820930242538452, 16.94306755065918 ], [ 11.141977310180664, 0.1450309455394745, 14.3438138961792 ], [ 4.77513313293457, 7.496829509735107, 19.542320251464844 ], [ 7.958555221557617, 5.65887975692749, 14.3438138961792 ], [ 7.958555221557617, 1.9829806089401245, 19.542320251464844 ], [ 7.958555221557617, 3.820930242538452, 16.94306755065918 ], [ 7.958555221557617, 0.1450309455394745, 14.3438138961792 ], [ 7.958555221557617, 7.496829509735107, 19.542320251464844 ], [ 4.77513313293457, 5.65887975692749, 14.3438138961792 ], [ 11.141977310180664, 1.9829806089401245, 19.542320251464844 ], [ 3.183422088623047, 6.577854633331299, 20.516149520874023 ], [ 3.183422088623047, 6.577854633331299, 22.036148071289062 ], [ 3.183422088623047, 5.5690412521362305, 22.392793655395508 ], [ 2.3097641468048096, 7.082261085510254, 22.392793655395508 ], [ 4.057079792022705, 7.082261085510254, 22.392793655395508 ] ]
[ true, true, true ]
C2H3Hg30Zr10
C2H3Hg30Zr10
A30B10C3D2
[ "C", "H", "Hg", "Zr" ]
[ 0.044444444444444446, 0.06666666666666667, 0.6666666666666666, 0.2222222222222222 ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 6, 6, 1, 1, 1 ]
45
4
0
[ 0, 0, 0 ]
[ "ocp10k_3054", "ocp100k_3054", "ocp_all_3054" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1006881061777478248316860
1006881061777478248316860578204864991146082334740775052210762438793664378021988933840240483603472750976572232763824681325017436586043101849615201341356356
2025-04-16T18:06:12
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-3.276593
[]
[]
null
null
null
null
null
null
null
null
null
CO_9985520877604306409117993
9985520877604306409117993179547356758689728056443919952930507138363914089086365042665904751162819529510622318859980095961760651964196542416132882487017255
4987382178367075232184081150081702341634718886517230246288988220845354424222059736543508929742556608538173450984959787629320548258756423780819211398664489
[ [ 10.237988471984863, 0, 0 ], [ 0, 10.237988471984863, 0 ], [ 0, 0, 30.713964462280273 ] ]
[ [ 1.7063313722610474, 1.7063313722610474, 11.091154098510742 ], [ 1.7063313722610474, 1.7063313722610474, 14.503816604614258 ], [ 1.7063313722610474, 1.7063313722610474, 17.916479110717773 ], [ 1.7063313722610474, 5.118994235992432, 11.091154098510742 ], [ 1.7063313722610474, 5.118994235992432, 14.503816604614258 ], [ 1.7063313722610474, 5.118994235992432, 17.916479110717773 ], [ 1.7063313722610474, 8.531657218933105, 11.091154098510742 ], [ 1.7063313722610474, 8.531657218933105, 14.503816604614258 ], [ 1.7063313722610474, 8.531657218933105, 17.916479110717773 ], [ 5.118994235992432, 1.7063313722610474, 11.091154098510742 ], [ 5.118994235992432, 1.7063313722610474, 14.503816604614258 ], [ 5.118994235992432, 1.7063313722610474, 17.916479110717773 ], [ 5.118994235992432, 5.118994235992432, 11.091154098510742 ], [ 5.118994235992432, 5.118994235992432, 14.503816604614258 ], [ 5.118994235992432, 5.118994235992432, 17.916479110717773 ], [ 5.118994235992432, 8.531657218933105, 11.091154098510742 ], [ 5.118994235992432, 8.531657218933105, 14.503816604614258 ], [ 5.118994235992432, 8.531657218933105, 17.916479110717773 ], [ 8.531657218933105, 1.7063313722610474, 11.091154098510742 ], [ 8.531657218933105, 1.7063313722610474, 14.503816604614258 ], [ 8.531657218933105, 1.7063313722610474, 17.916479110717773 ], [ 8.531657218933105, 5.118994235992432, 11.091154098510742 ], [ 8.531657218933105, 5.118994235992432, 14.503816604614258 ], [ 8.531657218933105, 5.118994235992432, 17.916479110717773 ], [ 8.531657218933105, 8.531657218933105, 11.091154098510742 ], [ 8.531657218933105, 8.531657218933105, 14.503816604614258 ], [ 8.531657218933105, 8.531657218933105, 17.916479110717773 ], [ 0, 0, 12.7974853515625 ], [ 0, 0, 16.210147857666016 ], [ 0, 0, 19.62281036376953 ], [ 0, 3.4126627445220947, 12.7974853515625 ], [ 0, 3.4126627445220947, 16.210147857666016 ], [ 0, 3.4126627445220947, 19.62281036376953 ], [ 0, 6.8253254890441895, 12.7974853515625 ], [ 0, 6.8253254890441895, 16.210147857666016 ], [ 0, 6.8253254890441895, 19.62281036376953 ], [ 3.4126627445220947, 0, 12.7974853515625 ], [ 3.4126627445220947, 0, 16.210147857666016 ], [ 3.4126627445220947, 0, 19.62281036376953 ], [ 3.4126627445220947, 3.4126627445220947, 12.7974853515625 ], [ 3.4126627445220947, 3.4126627445220947, 16.210147857666016 ], [ 3.4126627445220947, 3.4126627445220947, 19.62281036376953 ], [ 3.4126627445220947, 6.8253254890441895, 12.7974853515625 ], [ 3.4126627445220947, 6.8253254890441895, 16.210147857666016 ], [ 3.4126627445220947, 6.8253254890441895, 19.62281036376953 ], [ 6.8253254890441895, 0, 12.7974853515625 ], [ 6.8253254890441895, 0, 16.210147857666016 ], [ 6.8253254890441895, 0, 19.62281036376953 ], [ 6.8253254890441895, 3.4126627445220947, 12.7974853515625 ], [ 6.8253254890441895, 3.4126627445220947, 16.210147857666016 ], [ 6.8253254890441895, 3.4126627445220947, 19.62281036376953 ], [ 6.8253254890441895, 6.8253254890441895, 12.7974853515625 ], [ 6.8253254890441895, 6.8253254890441895, 16.210147857666016 ], [ 6.8253254890441895, 6.8253254890441895, 19.62281036376953 ], [ 9.572891235351562, 1.618984341621399, 19.908493041992188 ], [ 8.619004249572754, 0.6650972962379456, 19.908493041992188 ], [ 7.897755146026611, 0.6650972962379456, 20.629741668701172 ] ]
[ true, true, true ]
HAl27N2Sc27
Al27HN2Sc27
A27B27C2D
[ "Al", "H", "N", "Sc" ]
[ 0.47368421052631576, 0.017543859649122806, 0.03508771929824561, 0.47368421052631576 ]
[ 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 7, 7, 1 ]
57
4
0
[ 0, 0, 0 ]
[ "ocp10k_27749", "ocp10k_52692", "ocp100k_142692", "ocp100k_117749", "ocp_all_503020", "ocp_all_478077" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1006886487852792450459974
10068864878527924504599746967268795494183064609864068547033633382536802045360554005160010901014157712858537489652568876261175054704693479267947643174141543
2025-04-16T16:00:34
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.166822
[]
[]
null
null
null
null
null
null
null
null
null
CO_6313089334030001309783424
6313089334030001309783424890316786632473750759651105364599482979632225525460669448026029598255985903691093630162249918211557406145125999827773982140919569
12638138209336251712084439163871710473528326105131239122039785498733642377797853282321611922912999658135995099710758525351036816230999909125395103770361993
[ [ 10.606914520263672, 0, -5.082255840301514 ], [ -0.4728315770626068, 16.354047775268555, 8.791763305664062 ], [ 0, 0, 35.94575500488281 ] ]
[ [ 4.144286632537842, 6.6447038650512695, 17.171533584594727 ], [ 0.20162749290466309, 15.123600006103516, 21.414684295654297 ], [ 4.628998279571533, 1.2304489612579346, 14.277235984802246 ], [ 0.6863391995429993, 9.709344863891602, 18.5203857421875 ], [ 2.035095691680908, 12.121158599853516, 22.70625877380371 ], [ 2.795530080795288, 4.2328901290893555, 18.12076759338379 ], [ 4.144286632537842, 6.6447038650512695, 22.306640625 ], [ 0.20162749290466309, 15.123600006103516, 26.54979133605957 ], [ 4.628998279571533, 1.2304489612579346, 19.412343978881836 ], [ 0.6863391995429993, 9.709344863891602, 23.655492782592773 ], [ 2.035095691680908, 12.121158599853516, 27.841367721557617 ], [ 2.795530080795288, 4.2328901290893555, 23.255874633789062 ], [ 9.447744369506836, 6.6447038650512695, 14.63040542602539 ], [ 5.505084991455078, 15.123600006103516, 18.87355613708496 ], [ 9.932456016540527, 1.2304489612579346, 11.73610782623291 ], [ 5.9897966384887695, 9.709344863891602, 15.979257583618164 ], [ 7.338552951812744, 12.121158599853516, 20.165130615234375 ], [ 8.098987579345703, 4.2328901290893555, 15.579639434814453 ], [ 9.447744369506836, 6.6447038650512695, 19.765512466430664 ], [ 5.505084991455078, 15.123600006103516, 24.008663177490234 ], [ 9.932456016540527, 1.2304489612579346, 16.8712158203125 ], [ 5.9897966384887695, 9.709344863891602, 21.114364624023438 ], [ 7.338552951812744, 12.121158599853516, 25.30023956298828 ], [ 8.098987579345703, 4.2328901290893555, 20.714746475219727 ], [ 3.6816506385803223, 11.880399703979492, 19.04197120666504 ], [ 1.2052745819091797, 3.7636568546295166, 14.550213813781738 ], [ 2.2389955520629883, 9.248327255249023, 20.093494415283203 ], [ 0.5018817782402039, 7.379095077514648, 18.24476432800293 ], [ 1.8589073419570923, 14.449410438537598, 22.932693481445312 ], [ 2.4923722743988037, 6.381494045257568, 18.65924835205078 ], [ 0.8721144795417786, 1.638008952140808, 15.24516773223877 ], [ 4.416365146636963, 3.586205244064331, 14.509712219238281 ], [ 4.42515754699707, 4.452955722808838, 16.583349227905273 ], [ 0.98597252368927, 0.9168699383735657, 13.16694164276123 ], [ 1.829715609550476, 15.291065216064453, 25.028522491455078 ], [ 4.328743934631348, 8.974953651428223, 17.447154998779297 ], [ 3.9585113525390625, 14.716039657592773, 20.446752548217773 ], [ 3.0009100437164307, 1.0629830360412598, 15.798505783081055 ], [ 2.9717183113098145, 1.9046379327774048, 12.759225845336914 ], [ 0.45407339930534363, 6.545010566711426, 21.280517578125 ], [ 1.148975133895874, 4.473649024963379, 16.649948120117188 ], [ 3.844653367996216, 15.437178611755371, 22.52497673034668 ], [ 0.40546831488609314, 11.901092529296875, 19.108570098876953 ], [ 3.6253511905670166, 12.590392112731934, 21.141704559326172 ], [ 4.376552581787109, 9.809038162231445, 19.5465087890625 ], [ 0.41426071524620056, 12.767843246459961, 21.182207107543945 ], [ 2.3382534980773926, 9.972555160522461, 22.16777801513672 ], [ 2.591630220413208, 7.1057209968566895, 15.598424911499023 ], [ 3.6816506385803223, 11.880399703979492, 24.177080154418945 ], [ 1.2052745819091797, 3.7636568546295166, 19.685321807861328 ], [ 2.2389955520629883, 9.248327255249023, 25.228601455688477 ], [ 0.5018817782402039, 7.379095077514648, 23.379871368408203 ], [ 1.8589073419570923, 14.449410438537598, 28.067800521850586 ], [ 2.4923722743988037, 6.381494045257568, 23.794355392456055 ], [ 0.8721144795417786, 1.638008952140808, 20.38027572631836 ], [ 4.416365146636963, 3.586205244064331, 19.644819259643555 ], [ 4.42515754699707, 4.452955722808838, 21.718456268310547 ], [ 0.98597252368927, 0.9168699383735657, 18.30204963684082 ], [ 1.829715609550476, 15.291065216064453, 30.16362953186035 ], [ 4.328743934631348, 8.974953651428223, 22.58226203918457 ], [ 3.9585113525390625, 14.716039657592773, 25.581859588623047 ], [ 3.0009100437164307, 1.0629830360412598, 20.933612823486328 ], [ 2.9717183113098145, 1.9046379327774048, 17.894332885742188 ], [ 0.45407339930534363, 6.545010566711426, 26.415626525878906 ], [ 1.148975133895874, 4.473649024963379, 21.78505516052246 ], [ 3.844653367996216, 15.437178611755371, 27.660085678100586 ], [ 0.40546831488609314, 11.901092529296875, 24.243677139282227 ], [ 3.6253511905670166, 12.590392112731934, 26.276813507080078 ], [ 4.376552581787109, 9.809038162231445, 24.681615829467773 ], [ 0.41426071524620056, 12.767843246459961, 26.31731414794922 ], [ 2.3382534980773926, 9.972555160522461, 27.302885055541992 ], [ 2.591630220413208, 7.1057209968566895, 20.733531951904297 ], [ 8.985108375549316, 11.880399703979492, 16.500843048095703 ], [ 6.508731842041016, 3.7636568546295166, 12.009086608886719 ], [ 7.542452812194824, 9.248327255249023, 17.552366256713867 ], [ 5.805339336395264, 7.379095077514648, 15.703636169433594 ], [ 7.162364959716797, 14.449410438537598, 20.391565322875977 ], [ 7.795829772949219, 6.381494045257568, 16.118120193481445 ], [ 6.175571918487549, 1.638008952140808, 12.704039573669434 ], [ 9.719822883605957, 3.586205244064331, 11.968584060668945 ], [ 9.728614807128906, 4.452955722808838, 14.042221069335938 ], [ 6.289429664611816, 0.9168699383735657, 10.625814437866211 ], [ 7.133172988891602, 15.291065216064453, 22.487394332885742 ], [ 9.632201194763184, 8.974953651428223, 14.906026840209961 ], [ 9.261968612670898, 14.716039657592773, 17.905624389648438 ], [ 8.304367065429688, 1.0629830360412598, 13.257377624511719 ], [ 8.275176048278809, 1.9046379327774048, 10.218097686767578 ], [ 5.757530689239502, 6.545010566711426, 18.739389419555664 ], [ 6.452432632446289, 4.473649024963379, 14.108819961547852 ], [ 9.148110389709473, 15.437178611755371, 19.983848571777344 ], [ 5.708925724029541, 11.901092529296875, 16.567441940307617 ], [ 8.928808212280273, 12.590392112731934, 18.600576400756836 ], [ 9.680009841918945, 9.809038162231445, 17.005380630493164 ], [ 5.717718124389648, 12.767843246459961, 18.64107894897461 ], [ 7.6417107582092285, 9.972555160522461, 19.626649856567383 ], [ 7.895087718963623, 7.1057209968566895, 13.057296752929688 ], [ 8.985108375549316, 11.880399703979492, 21.63595199584961 ], [ 6.508731842041016, 3.7636568546295166, 17.144193649291992 ], [ 7.542452812194824, 9.248327255249023, 22.68747329711914 ], [ 5.805339336395264, 7.379095077514648, 20.838743209838867 ], [ 7.162364959716797, 14.449410438537598, 25.52667236328125 ], [ 7.795829772949219, 6.381494045257568, 21.25322914123535 ], [ 6.175571918487549, 1.638008952140808, 17.839147567749023 ], [ 9.719822883605957, 3.586205244064331, 17.10369300842285 ], [ 9.728614807128906, 4.452955722808838, 19.17732810974121 ], [ 6.289429664611816, 0.9168699383735657, 15.760921478271484 ], [ 7.133172988891602, 15.291065216064453, 27.622501373291016 ], [ 9.632201194763184, 8.974953651428223, 20.041135787963867 ], [ 9.261968612670898, 14.716039657592773, 23.04073143005371 ], [ 8.304367065429688, 1.0629830360412598, 18.392484664916992 ], [ 8.275176048278809, 1.9046379327774048, 15.353205680847168 ], [ 5.757530689239502, 6.545010566711426, 23.87449836730957 ], [ 6.452432632446289, 4.473649024963379, 19.243927001953125 ], [ 9.148110389709473, 15.437178611755371, 25.11895751953125 ], [ 5.708925724029541, 11.901092529296875, 21.702550888061523 ], [ 8.928808212280273, 12.590392112731934, 23.735685348510742 ], [ 9.680009841918945, 9.809038162231445, 22.140487670898438 ], [ 5.717718124389648, 12.767843246459961, 23.776185989379883 ], [ 7.6417107582092285, 9.972555160522461, 24.761756896972656 ], [ 7.895087718963623, 7.1057209968566895, 18.19240379333496 ], [ 6.364206790924072, 2.7271623611450195, 20.07246971130371 ] ]
[ true, true, true ]
HMn24P96
HMn24P96
A96B24C
[ "H", "Mn", "P" ]
[ 0.008264462809917356, 0.19834710743801653, 0.7933884297520661 ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1 ]
121
3
0
[ 0, 0, 0 ]
[ "ocp10k_27871", "ocp10k_52814", "ocp100k_142814", "ocp100k_117871", "ocp_all_503142", "ocp_all_478199" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1006871897404431322603875
10068718974044313226038759444958863938334379732075466657152942526842388676753356427566406082632287034304112824609284963274966535798745450926132146535414421
2025-04-16T17:13:54
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.969276
[]
[]
null
null
null
null
null
null
null
null
null
CO_1322822989399699781105478
13228229893996997811054780268580114525299169106039245395500126305634103623512990088670542825360545022157782256368502079795059138919970718323705017126536828
6789391205056766343348195202780610884911716805876186578305317454634145972988878715092301118702843609653660731708375521911989163192594942609837202484310936
[ [ 9.028367042541504, 0, 0 ], [ 0, 12.768038749694824, 0 ], [ 0, 0, 36.113468170166016 ] ]
[ [ 2.257091760635376, 6.384019374847412, 14.671095848083496 ], [ 2.257091760635376, 6.384019374847412, 19.185279846191406 ], [ 0, 3.192009687423706, 16.92818832397461 ], [ 0, 3.192009687423706, 21.442371368408203 ], [ 2.257091760635376, 0, 14.671095848083496 ], [ 2.257091760635376, 0, 19.185279846191406 ], [ 0, 9.576028823852539, 16.92818832397461 ], [ 0, 9.576028823852539, 21.442371368408203 ], [ 6.771275043487549, 6.384019374847412, 14.671095848083496 ], [ 6.771275043487549, 6.384019374847412, 19.185279846191406 ], [ 4.514183521270752, 3.192009687423706, 16.92818832397461 ], [ 4.514183521270752, 3.192009687423706, 21.442371368408203 ], [ 6.771275043487549, 0, 14.671095848083496 ], [ 6.771275043487549, 0, 19.185279846191406 ], [ 4.514183521270752, 9.576028823852539, 16.92818832397461 ], [ 4.514183521270752, 9.576028823852539, 21.442371368408203 ], [ 0, 4.7880144119262695, 19.185279846191406 ], [ 0, 4.7880144119262695, 14.671095848083496 ], [ 2.257091760635376, 4.7880144119262695, 21.442371368408203 ], [ 2.257091760635376, 4.7880144119262695, 16.92818832397461 ], [ 2.257091760635376, 1.596004843711853, 21.442371368408203 ], [ 2.257091760635376, 1.596004843711853, 16.92818832397461 ], [ 0, 1.596004843711853, 14.671095848083496 ], [ 0, 1.596004843711853, 19.185279846191406 ], [ 0, 11.17203426361084, 19.185279846191406 ], [ 0, 11.17203426361084, 14.671095848083496 ], [ 2.257091760635376, 11.17203426361084, 21.442371368408203 ], [ 2.257091760635376, 11.17203426361084, 16.92818832397461 ], [ 2.257091760635376, 7.980024337768555, 21.442371368408203 ], [ 2.257091760635376, 7.980024337768555, 16.92818832397461 ], [ 0, 7.980024337768555, 14.671095848083496 ], [ 0, 7.980024337768555, 19.185279846191406 ], [ 4.514183521270752, 4.7880144119262695, 19.185279846191406 ], [ 4.514183521270752, 4.7880144119262695, 14.671095848083496 ], [ 6.771275043487549, 4.7880144119262695, 21.442371368408203 ], [ 6.771275043487549, 4.7880144119262695, 16.92818832397461 ], [ 6.771275043487549, 1.596004843711853, 21.442371368408203 ], [ 6.771275043487549, 1.596004843711853, 16.92818832397461 ], [ 4.514183521270752, 1.596004843711853, 14.671095848083496 ], [ 4.514183521270752, 1.596004843711853, 19.185279846191406 ], [ 4.514183521270752, 11.17203426361084, 19.185279846191406 ], [ 4.514183521270752, 11.17203426361084, 14.671095848083496 ], [ 6.771275043487549, 11.17203426361084, 21.442371368408203 ], [ 6.771275043487549, 11.17203426361084, 16.92818832397461 ], [ 6.771275043487549, 7.980024337768555, 21.442371368408203 ], [ 6.771275043487549, 7.980024337768555, 16.92818832397461 ], [ 4.514183521270752, 7.980024337768555, 14.671095848083496 ], [ 4.514183521270752, 7.980024337768555, 19.185279846191406 ], [ 0, 0, 16.92818832397461 ], [ 0, 0, 21.442371368408203 ], [ 2.257091760635376, 3.192009687423706, 14.671095848083496 ], [ 2.257091760635376, 3.192009687423706, 19.185279846191406 ], [ 0, 6.384019374847412, 16.92818832397461 ], [ 0, 6.384019374847412, 21.442371368408203 ], [ 2.257091760635376, 9.576028823852539, 14.671095848083496 ], [ 2.257091760635376, 9.576028823852539, 19.185279846191406 ], [ 4.514183521270752, 0, 16.92818832397461 ], [ 4.514183521270752, 0, 21.442371368408203 ], [ 6.771275043487549, 3.192009687423706, 14.671095848083496 ], [ 6.771275043487549, 3.192009687423706, 19.185279846191406 ], [ 4.514183521270752, 6.384019374847412, 16.92818832397461 ], [ 4.514183521270752, 6.384019374847412, 21.442371368408203 ], [ 6.771275043487549, 9.576028823852539, 14.671095848083496 ], [ 6.771275043487549, 9.576028823852539, 19.185279846191406 ], [ 2.257091760635376, 4.7880144119262695, 24.912370681762695 ], [ 2.257091760635376, 3.7792012691497803, 25.26901626586914 ], [ 1.3834338188171387, 5.292421340942383, 25.26901626586914 ], [ 3.1307497024536133, 5.292421340942383, 25.26901626586914 ], [ 2.257091760635376, 4.7880144119262695, 23.49237060546875 ] ]
[ true, true, true ]
CH3Cu16OPd32Sn16
CCu16H3OPd32Sn16
A32B16C16D3EF
[ "C", "Cu", "H", "O", "Pd", "Sn" ]
[ 0.014492753623188406, 0.2318840579710145, 0.043478260869565216, 0.014492753623188406, 0.463768115942029, 0.2318840579710145 ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 6, 1, 1, 1, 8 ]
69
6
0
[ 0, 0, 0 ]
[ "ocp10k_16000", "ocp10k_40943", "ocp100k_106000", "ocp100k_130943", "ocp_all_491271", "ocp_all_466328" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1006805163019880587727738
10068051630198805877277386167751091288650727349334082913558076747899294668467024739056667795021888138063810829137328959054599967836915385093094073613488238
2025-04-16T19:57:19
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-3.149214
[]
[]
null
null
null
null
null
null
null
null
null
CO_6526163898662926875231551
6526163898662926875231551664019888012780941873946279620836309165516501985333817307562305330902426433689742328557397616865654030169241736986563047789543392
6603529858986017600552131918153807614567010688859323148144657087785521564979927250776294140226642697478604229755391881558081525114586610019110671583581255
[ [ 10.046747207641602, 0, 2.471956729888916 ], [ 3.3489155769348145, 14.558856964111328, -1.829362154006958 ], [ 0, 0, 31.840171813964844 ] ]
[ [ 6.310013771057129, 8.266477584838867, 12.214742660522461 ], [ 9.658929824829102, 8.266477584838867, 18.345422744750977 ], [ 2.9610981941223145, 8.266477584838867, 14.04410457611084 ], [ 7.085648536682129, 6.292379856109619, 17.61467742919922 ], [ 10.434564590454102, 6.292379856109619, 15.785314559936523 ], [ 3.7367329597473145, 6.292379856109619, 19.44403839111328 ], [ 4.635555744171143, 13.571808815002441, 17.109445571899414 ], [ 7.984471797943115, 13.571808815002441, 15.280082702636719 ], [ 11.33338737487793, 13.571808815002441, 13.45072078704834 ], [ 8.760106086730957, 0.987048864364624, 20.680017471313477 ], [ 2.0622751712799072, 0.987048864364624, 16.378698348999023 ], [ 5.411190509796143, 0.987048864364624, 14.549336433410645 ], [ 6.408756256103516, 3.2381134033203125, 16.375526428222656 ], [ 9.757671356201172, 3.2381134033203125, 14.546164512634277 ], [ 3.059840679168701, 3.2381134033203125, 18.20488739013672 ], [ 6.986906051635742, 11.320743560791016, 13.453893661499023 ], [ 10.335822105407715, 11.320743560791016, 19.58457374572754 ], [ 3.637990713119507, 11.320743560791016, 15.283255577087402 ], [ 8.083213806152344, 4.041315078735352, 19.440866470336914 ], [ 1.3853827714920044, 4.041315078735352, 15.139548301696777 ], [ 4.734298229217529, 4.041315078735352, 13.310185432434082 ], [ 5.312448501586914, 10.517541885375977, 18.348596572875977 ], [ 8.66136360168457, 10.517541885375977, 16.51923370361328 ], [ 12.010279655456543, 10.517541885375977, 14.689871788024902 ], [ 5.886298179626465, 8.796555519104004, 15.419090270996094 ], [ 9.235214233398438, 8.796555519104004, 13.589728355407715 ], [ 2.5373828411102295, 8.796555519104004, 17.24845314025879 ], [ 7.509364128112793, 5.762301921844482, 14.41032886505127 ], [ 10.85827922821045, 5.762301921844482, 20.5410099029541 ], [ 4.1604485511779785, 5.762301921844482, 16.23969078063965 ], [ 7.560756206512451, 13.041730880737305, 18.48443031311035 ], [ 10.909671783447266, 13.041730880737305, 16.65506935119629 ], [ 4.211840629577637, 13.041730880737305, 12.353750228881836 ], [ 5.834906101226807, 1.5171267986297607, 19.305030822753906 ], [ 9.183821678161621, 1.5171267986297607, 17.475669860839844 ], [ 2.4859907627105713, 1.5171267986297607, 13.17435073852539 ], [ 6.727917194366455, 0.6082336902618408, 16.959796905517578 ], [ 10.07683277130127, 0.6082336902618408, 15.130435943603516 ], [ 3.3790016174316406, 0.6082336902618408, 18.789159774780273 ], [ 6.667745113372803, 13.950623512268066, 12.869622230529785 ], [ 10.016660690307617, 13.950623512268066, 19.000303268432617 ], [ 3.3188295364379883, 13.950623512268066, 14.698984146118164 ], [ 8.402375221252441, 6.671195030212402, 20.02513885498047 ], [ 1.704543948173523, 6.671195030212402, 15.723819732666016 ], [ 5.053459644317627, 6.671195030212402, 13.89445686340332 ], [ 4.993287086486816, 7.887662410736084, 17.764324188232422 ], [ 8.342203140258789, 7.887662410736084, 15.934962272644043 ], [ 11.691118240356445, 7.887662410736084, 14.105600357055664 ], [ 6.289641857147217, 11.579355239868164, 16.157470703125 ], [ 9.638557434082031, 11.579355239868164, 14.328107833862305 ], [ 2.9407265186309814, 11.579355239868164, 17.986831665039062 ], [ 7.106020450592041, 2.9795022010803223, 13.67194938659668 ], [ 10.454936027526855, 2.9795022010803223, 19.802629470825195 ], [ 3.7571048736572266, 2.9795022010803223, 15.501311302185059 ], [ 7.964099884033203, 10.258931159973145, 19.222810745239258 ], [ 11.31301498413086, 10.258931159973145, 17.393449783325195 ], [ 4.615184307098389, 10.258931159973145, 13.092129707336426 ], [ 5.431562423706055, 4.299926280975342, 18.566652297973633 ], [ 8.780478477478027, 4.299926280975342, 16.737289428710938 ], [ 2.0826468467712402, 4.299926280975342, 12.435970306396484 ], [ 8.039896965026855, 3.07243275642395, 21.722867965698242 ], [ 7.923449516296387, 4.559072494506836, 22.01738929748535 ], [ 7.695846080780029, 4.8918962478637695, 23.00851058959961 ], [ 7.846630096435547, 2.1252901554107666, 22.763044357299805 ], [ 8.116716384887695, 5.5062150955200195, 20.977210998535156 ] ]
[ true, true, true ]
C2HO2P24Sc36
C2HO2P24Sc36
A36B24C2D2E
[ "C", "H", "O", "P", "Sc" ]
[ 0.03076923076923077, 0.015384615384615385, 0.03076923076923077, 0.36923076923076925, 0.5538461538461539 ]
[ 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 6, 6, 1, 8, 8 ]
65
5
0
[ 0, 0, 0 ]
[ "ocp10k_10824", "ocp10k_35767", "ocp100k_125767", "ocp100k_100824", "ocp_all_486095", "ocp_all_461152" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007086380868543420084932
10070863808685434200849322022554986603366820196830392842429251122114178707419377469585565220294170869553989733139410753161096273156685789019893711102388464
2025-04-16T21:43:16
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.580138
[]
[]
null
null
null
null
null
null
null
null
null
CO_4831180034472084604219697
4831180034472084604219697924553251738156192578033313999769904818156291048120801183604845611719955060484635931509341775824390761114888666911904158586252654
10897735727187710568307472823425999076481512121973822307188194126367927456833339272373982486483842652482696843141892702749047583712417326294546678762248931
[ [ 10.024632453918457, 0, 0 ], [ 0, 22.444114685058594, -9.68879508972168 ], [ 0, 0, 38.75518035888672 ] ]
[ [ 3.036820888519287, 0.514680802822113, 17.28849983215332 ], [ 3.036820888519287, 11.736738204956055, 17.28849983215332 ], [ 8.049137115478516, 6.125709533691406, 13.594534873962402 ], [ 8.049137115478516, 17.347766876220703, 13.594534873962402 ], [ 1.9754951000213623, 0.514680802822113, 22.132898330688477 ], [ 1.9754951000213623, 11.736738204956055, 12.44410228729248 ], [ 6.987811088562012, 10.707376480102539, 18.438932418823242 ], [ 6.987811088562012, 21.929433822631836, 8.750137329101562 ], [ 3.036820888519287, 5.096347808837891, 17.28849983215332 ], [ 3.036820888519287, 16.318405151367188, 7.599705219268799 ], [ 6.987811088562012, 6.125709533691406, 18.438932418823242 ], [ 6.987811088562012, 17.347766876220703, 8.750136375427246 ], [ 8.049137115478516, 10.707376480102539, 13.594534873962402 ], [ 8.049137115478516, 21.929433822631836, 13.594534873962402 ], [ 1.9754951000213623, 5.096347808837891, 12.444103240966797 ], [ 1.9754951000213623, 16.318405151367188, 12.444103240966797 ], [ 4.185858726501465, 8.416543006896973, 11.677258491516113 ], [ 4.185858726501465, 19.638601303100586, 11.677258491516113 ], [ 0.8264574408531189, 8.416543006896973, 16.521656036376953 ], [ 0.8264574408531189, 19.638601303100586, 6.832860469818115 ], [ 9.198174476623535, 2.805514335632324, 19.20577621459961 ], [ 9.198174476623535, 14.027571678161621, 9.51698112487793 ], [ 5.838773250579834, 2.805514335632324, 14.361379623413086 ], [ 5.838773250579834, 14.027571678161621, 14.361379623413086 ], [ 5.233445167541504, 8.416543006896973, 15.690103530883789 ], [ 5.233445167541504, 19.638601303100586, 15.690103530883789 ], [ 4.791186809539795, 2.805514335632324, 20.037328720092773 ], [ 4.791186809539795, 14.027571678161621, 10.348533630371094 ], [ 0.22112904489040375, 2.805514335632324, 15.19293212890625 ], [ 0.22112904489040375, 14.027571678161621, 15.19293212890625 ], [ 9.803503036499023, 8.416543006896973, 20.534500122070312 ], [ 9.803503036499023, 19.638601303100586, 10.84570598602295 ], [ 7.470456123352051, 8.416543006896973, 16.04617691040039 ], [ 7.470456123352051, 19.638601303100586, 6.3573808670043945 ], [ 7.566492080688477, 8.416543006896973, 11.201778411865234 ], [ 7.566492080688477, 19.638601303100586, 11.201778411865234 ], [ 2.4581401348114014, 2.805514335632324, 14.836858749389648 ], [ 2.4581401348114014, 14.027571678161621, 14.836858749389648 ], [ 2.554176092147827, 2.805514335632324, 19.681257247924805 ], [ 2.554176092147827, 14.027571678161621, 9.992461204528809 ], [ 4.137820243835449, 8.416543006896973, 17.692773818969727 ], [ 4.137820243835449, 19.638601303100586, 8.00397777557373 ], [ 0.8744955658912659, 8.416543006896973, 12.84837532043457 ], [ 0.8744955658912659, 19.638601303100586, 12.84837532043457 ], [ 9.150136947631836, 2.805514335632324, 22.879056930541992 ], [ 9.150136947631836, 14.027571678161621, 13.190261840820312 ], [ 5.88681173324585, 2.805514335632324, 18.034658432006836 ], [ 5.88681173324585, 14.027571678161621, 18.034658432006836 ], [ 5.337649345397949, 0.9284928441047668, 21.189748764038086 ], [ 5.337649345397949, 12.15054988861084, 11.50095272064209 ], [ 9.699298858642578, 4.682535648345947, 16.34535026550293 ], [ 9.699298858642578, 15.904593467712402, 16.34535026550293 ], [ 0.32533350586891174, 10.293564796447754, 19.382081985473633 ], [ 0.32533350586891174, 21.515621185302734, 9.693286895751953 ], [ 4.68698263168335, 6.53952169418335, 14.537684440612793 ], [ 4.68698263168335, 17.761579513549805, 14.537684440612793 ], [ 4.68698263168335, 10.293564796447754, 14.537684440612793 ], [ 4.68698263168335, 21.515621185302734, 14.537684440612793 ], [ 0.32533350586891174, 6.53952169418335, 19.382081985473633 ], [ 0.32533350586891174, 17.761579513549805, 9.693286895751953 ], [ 9.699298858642578, 0.9284928441047668, 16.34535026550293 ], [ 9.699298858642578, 12.15054988861084, 16.34535026550293 ], [ 5.337649345397949, 4.682535648345947, 21.189748764038086 ], [ 5.337649345397949, 15.904593467712402, 11.50095272064209 ], [ 0.34252864122390747, 11.666759490966797, 20.78052520751953 ], [ 0.3558636009693146, 12.731685638427734, 21.86503028869629 ], [ 0.3638812005519867, 12.44531536102295, 22.895967483520508 ], [ 0.3572331666946411, 13.767707824707031, 21.597530364990234 ] ]
[ true, true, true ]
C2H2K24P8Se32
CHK12P4Se16
A16B12C4DE
[ "C", "H", "K", "P", "Se" ]
[ 0.029411764705882353, 0.029411764705882353, 0.35294117647058826, 0.11764705882352941, 0.47058823529411764 ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 15, 15, 15, 15, 15, 15, 15, 15, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 6, 6, 1, 1 ]
68
5
0
[ 0, 0, 0 ]
[ "ocp10k_26427", "ocp10k_51370", "ocp100k_141370", "ocp100k_116427", "ocp_all_501698", "ocp_all_476755" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007013174058147735437135
10070131740581477354371354794662349695716810196519630383949312492335870214047485582924269928986870216246570066106811998437708214008839897519598091594975778
2025-04-16T15:43:52
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.734545
[]
[]
null
null
null
null
null
null
null
null
null
CO_4215747617552350031856194
421574761755235003185619446499013016534261176787153079394815204859618019013830135564431540800297784746238113786205904125059049668074349530239758488128227
6558014452117429794179149003176149739657024617293855926733412358117965935991304925052904251900618464058088254530638526357723707980207728141476460851748714
[ [ 12.68241024017334, 0, 0 ], [ 0, 12.68241024017334, 4.037451267242432 ], [ 0, 0, 32.29961013793945 ] ]
[ [ 4.416456699371338, 11.155107498168945, 22.59489631652832 ], [ 4.416456699371338, 4.813902378082275, 18.557445526123047 ], [ 0.8022721409797668, 10.032630920410156, 22.59489631652832 ], [ 0.8022721409797668, 3.6914262771606445, 18.557445526123047 ], [ 5.538932800292969, 7.540923118591309, 18.557445526123047 ], [ 5.538932800292969, 1.1997182369232178, 18.557445526123047 ], [ 1.924748420715332, 6.418447017669678, 18.557445526123047 ], [ 1.924748420715332, 0.07724183797836304, 18.557445526123047 ], [ 4.416456699371338, 11.155107498168945, 18.557445526123047 ], [ 4.416456699371338, 4.813902378082275, 14.519994735717773 ], [ 0.8022721409797668, 10.032630920410156, 18.557445526123047 ], [ 0.8022721409797668, 3.6914262771606445, 14.519994735717773 ], [ 5.538932800292969, 7.540923118591309, 14.519994735717773 ], [ 5.538932800292969, 1.1997182369232178, 14.519994735717773 ], [ 1.924748420715332, 6.418447017669678, 14.51999568939209 ], [ 1.924748420715332, 0.07724183797836304, 14.51999568939209 ], [ 10.757661819458008, 11.155107498168945, 22.59489631652832 ], [ 10.757661819458008, 4.813902378082275, 18.557445526123047 ], [ 7.143476963043213, 10.032630920410156, 22.59489631652832 ], [ 7.143476963043213, 3.6914262771606445, 18.557445526123047 ], [ 11.88013744354248, 7.540923118591309, 18.557445526123047 ], [ 11.88013744354248, 1.1997182369232178, 18.557445526123047 ], [ 8.265953063964844, 6.418447017669678, 18.557445526123047 ], [ 8.265953063964844, 0.07724183797836304, 18.557445526123047 ], [ 10.757661819458008, 11.155107498168945, 18.557445526123047 ], [ 10.757661819458008, 4.813902378082275, 14.519994735717773 ], [ 7.143476963043213, 10.032630920410156, 18.557445526123047 ], [ 7.143476963043213, 3.6914262771606445, 14.519994735717773 ], [ 11.88013744354248, 7.540923118591309, 14.519994735717773 ], [ 11.88013744354248, 1.1997182369232178, 14.519994735717773 ], [ 8.265953063964844, 6.418447017669678, 14.51999568939209 ], [ 8.265953063964844, 0.07724183797836304, 14.51999568939209 ], [ 2.507949113845825, 10.79811954498291, 20.576171875 ], [ 2.507949113845825, 4.45691442489624, 20.576171875 ], [ 5.181944370269775, 9.449430465698242, 20.576171875 ], [ 5.181944370269775, 3.1082253456115723, 20.576171875 ], [ 3.8332557678222656, 6.775434970855713, 20.576171875 ], [ 3.8332557678222656, 0.4342299997806549, 16.538721084594727 ], [ 1.1592603921890259, 8.124123573303223, 20.576171875 ], [ 1.1592603921890259, 1.782918930053711, 20.576171875 ], [ 3.170602560043335, 8.78677749633789, 22.59489631652832 ], [ 3.170602560043335, 2.4455721378326416, 18.557445526123047 ], [ 0, 5.616174697875977, 20.576171875 ], [ 0, 11.957379341125488, 20.576171875 ], [ 2.507949113845825, 10.79811954498291, 16.538721084594727 ], [ 2.507949113845825, 4.45691442489624, 16.538721084594727 ], [ 5.181944370269775, 9.449430465698242, 16.538721084594727 ], [ 5.181944370269775, 3.1082253456115723, 16.538721084594727 ], [ 3.8332557678222656, 6.775434970855713, 16.538721084594727 ], [ 3.8332557678222656, 0.4342299997806549, 12.501269340515137 ], [ 1.1592603921890259, 8.124123573303223, 16.538721084594727 ], [ 1.1592603921890259, 1.782918930053711, 16.538721084594727 ], [ 3.170602560043335, 8.78677749633789, 18.557445526123047 ], [ 3.170602560043335, 2.4455721378326416, 14.519994735717773 ], [ 0, 5.616174697875977, 16.538721084594727 ], [ 0, 11.957379341125488, 16.538721084594727 ], [ 8.849154472351074, 10.79811954498291, 20.576171875 ], [ 8.849154472351074, 4.45691442489624, 20.576171875 ], [ 11.523149490356445, 9.449430465698242, 20.576171875 ], [ 11.523149490356445, 3.1082253456115723, 20.576171875 ], [ 10.174460411071777, 6.775434970855713, 20.576171875 ], [ 10.174460411071777, 0.4342299997806549, 16.538721084594727 ], [ 7.500465393066406, 8.124123573303223, 20.576171875 ], [ 7.500465393066406, 1.782918930053711, 20.576171875 ], [ 9.511807441711426, 8.78677749633789, 22.59489631652832 ], [ 9.511807441711426, 2.4455721378326416, 18.557445526123047 ], [ 6.34120512008667, 5.616174697875977, 20.576171875 ], [ 6.34120512008667, 11.957379341125488, 20.576171875 ], [ 8.849154472351074, 10.79811954498291, 16.538721084594727 ], [ 8.849154472351074, 4.45691442489624, 16.538721084594727 ], [ 11.523149490356445, 9.449430465698242, 16.538721084594727 ], [ 11.523149490356445, 3.1082253456115723, 16.538721084594727 ], [ 10.174460411071777, 6.775434970855713, 16.538721084594727 ], [ 10.174460411071777, 0.4342299997806549, 12.501269340515137 ], [ 7.500465393066406, 8.124123573303223, 16.538721084594727 ], [ 7.500465393066406, 1.782918930053711, 16.538721084594727 ], [ 9.511807441711426, 8.78677749633789, 18.557445526123047 ], [ 9.511807441711426, 2.4455721378326416, 14.519994735717773 ], [ 6.34120512008667, 5.616174697875977, 16.538721084594727 ], [ 6.34120512008667, 11.957379341125488, 16.538721084594727 ], [ 3.3897178173065186, 1.7604243755340576, 19.90780258178711 ] ]
[ true, true, true ]
HGa48Ti32
Ga48HTi32
A48B32C
[ "Ga", "H", "Ti" ]
[ 0.5925925925925926, 0.012345679012345678, 0.3950617283950617 ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 1 ]
81
3
0
[ 0, 0, 0 ]
[ "ocp10k_20264", "ocp10k_45207", "ocp100k_135207", "ocp100k_110264", "ocp_all_495535", "ocp_all_470592" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007161628845286019806024
10071616288452860198060248615215953898596884599397279916111021061297726426486874462262568237720147264801213576854178778367153114872723755798996091291363510
2025-04-16T21:30:02
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
0.152533
[]
[]
null
null
null
null
null
null
null
null
null
CO_1108221933700696305879925
1108221933700696305879925729275496416819665442217679298482147899960199368427320462691186920554766895161026594556077545107514998512765878996785067490026027
4714493625524190801529533052935964945042066547762457009841343522422920765738304913746348330547686438654869924226925778198713778573216234411081962582653572
[ [ 10.801206588745117, 0, 0 ], [ 0, 12.354227066040039, 0 ], [ 0, 0, 45.44086456298828 ] ]
[ [ 0, 6.489800930023193, 28.530256271362305 ], [ 0, 1.1918847560882568, 23.190223693847656 ], [ 0, 10.031721115112305, 22.527204513549805 ], [ 1.800201177597046, 12.041540145874023, 20.95677947998047 ], [ 1.800201177597046, 4.985229015350342, 15.616745948791504 ], [ 0, 1.44223952293396, 28.210874557495117 ], [ 1.800201177597046, 8.168072700500488, 26.598628997802734 ], [ 1.800201177597046, 11.26507568359375, 28.085819244384766 ], [ 1.800201177597046, 1.0891520977020264, 25.770021438598633 ], [ 1.800201177597046, 0.312687486410141, 17.752105712890625 ], [ 1.800201177597046, 7.619353294372559, 18.071487426757812 ], [ 0, 11.16234302520752, 15.518662452697754 ], [ 1.800201177597046, 8.499619483947754, 30.100683212280273 ], [ 1.800201177597046, 3.854607582092285, 23.755157470703125 ], [ 0, 5.864426136016846, 25.325584411621094 ], [ 0, 10.911988258361816, 25.64496612548828 ], [ 0, 7.266265869140625, 20.51234245300293 ], [ 0, 5.087961673736572, 18.196542739868164 ], [ 0, 10.36326789855957, 19.0251522064209 ], [ 0, 2.3225059509277344, 16.18168067932129 ], [ 1.800201177597046, 4.186154365539551, 27.257211685180664 ], [ 1.800201177597046, 4.734874248504639, 20.63739776611328 ], [ 0, 1.9909590482711792, 19.683732986450195 ], [ 1.800201177597046, 7.3689985275268555, 23.092140197753906 ], [ 3.600402355194092, 6.489800930023193, 28.530256271362305 ], [ 3.600402355194092, 1.1918847560882568, 23.190223693847656 ], [ 3.600402355194092, 10.031721115112305, 22.527204513549805 ], [ 5.400603294372559, 12.041540145874023, 20.95677947998047 ], [ 5.400603294372559, 4.985229015350342, 15.616745948791504 ], [ 3.600402355194092, 1.44223952293396, 28.210874557495117 ], [ 5.400603294372559, 8.168072700500488, 26.598628997802734 ], [ 5.400603294372559, 11.26507568359375, 28.085819244384766 ], [ 5.400603294372559, 1.0891520977020264, 25.770021438598633 ], [ 5.400603294372559, 0.312687486410141, 17.752105712890625 ], [ 5.400603294372559, 7.619353294372559, 18.071487426757812 ], [ 3.600402355194092, 11.16234302520752, 15.518662452697754 ], [ 5.400603294372559, 8.499619483947754, 30.100683212280273 ], [ 5.400603294372559, 3.854607582092285, 23.755157470703125 ], [ 3.600402355194092, 5.864426136016846, 25.325584411621094 ], [ 3.600402355194092, 10.911988258361816, 25.64496612548828 ], [ 3.600402355194092, 7.266265869140625, 20.51234245300293 ], [ 3.600402355194092, 5.087961673736572, 18.196542739868164 ], [ 3.600402355194092, 10.36326789855957, 19.0251522064209 ], [ 3.600402355194092, 2.3225059509277344, 16.18168067932129 ], [ 5.400603294372559, 4.186154365539551, 27.257211685180664 ], [ 5.400603294372559, 4.734874248504639, 20.63739776611328 ], [ 3.600402355194092, 1.9909590482711792, 19.683732986450195 ], [ 5.400603294372559, 7.3689985275268555, 23.092140197753906 ], [ 7.200804710388184, 6.489800930023193, 28.530256271362305 ], [ 7.200804710388184, 1.1918847560882568, 23.190223693847656 ], [ 7.200804710388184, 10.031721115112305, 22.527204513549805 ], [ 9.001006126403809, 12.041540145874023, 20.95677947998047 ], [ 9.001006126403809, 4.985229015350342, 15.616745948791504 ], [ 7.200804710388184, 1.44223952293396, 28.210874557495117 ], [ 9.001006126403809, 8.168072700500488, 26.598628997802734 ], [ 9.001006126403809, 11.26507568359375, 28.085819244384766 ], [ 9.001006126403809, 1.0891520977020264, 25.770021438598633 ], [ 9.001006126403809, 0.312687486410141, 17.752105712890625 ], [ 9.001006126403809, 7.619353294372559, 18.071487426757812 ], [ 7.200804710388184, 11.16234302520752, 15.518662452697754 ], [ 9.001006126403809, 8.499619483947754, 30.100683212280273 ], [ 9.001006126403809, 3.854607582092285, 23.755157470703125 ], [ 7.200804710388184, 5.864426136016846, 25.325584411621094 ], [ 7.200804710388184, 10.911988258361816, 25.64496612548828 ], [ 7.200804710388184, 7.266265869140625, 20.51234245300293 ], [ 7.200804710388184, 5.087961673736572, 18.196542739868164 ], [ 7.200804710388184, 10.36326789855957, 19.0251522064209 ], [ 7.200804710388184, 2.3225059509277344, 16.18168067932129 ], [ 9.001006126403809, 4.186154365539551, 27.257211685180664 ], [ 9.001006126403809, 4.734874248504639, 20.63739776611328 ], [ 7.200804710388184, 1.9909590482711792, 19.683732986450195 ], [ 9.001006126403809, 7.3689985275268555, 23.092140197753906 ], [ 1.800201177597046, 0.7060288786888123, 30.144582748413086 ], [ 0, 9.333620071411133, 28.302331924438477 ], [ 1.800201177597046, 11.648198127746582, 23.711259841918945 ], [ 0, 6.883142471313477, 16.137781143188477 ], [ 1.800201177597046, 3.156506061553955, 17.980030059814453 ], [ 1.800201177597046, 2.312671661376953, 21.613618850708008 ], [ 1.800201177597046, 9.197721481323242, 20.72885513305664 ], [ 0, 8.489785194396973, 24.668743133544922 ], [ 1.800201177597046, 10.041555404663086, 17.095266342163086 ], [ 0, 3.0206077098846436, 25.553508758544922 ], [ 0, 3.8644421100616455, 29.187095642089844 ], [ 0, 5.4710845947265625, 22.571104049682617 ], [ 5.400603294372559, 0.7060288786888123, 30.144582748413086 ], [ 3.600402355194092, 9.333620071411133, 28.302331924438477 ], [ 5.400603294372559, 11.648198127746582, 23.711259841918945 ], [ 3.600402355194092, 6.883142471313477, 16.137781143188477 ], [ 5.400603294372559, 3.156506061553955, 17.980030059814453 ], [ 5.400603294372559, 2.312671661376953, 21.613618850708008 ], [ 5.400603294372559, 9.197721481323242, 20.72885513305664 ], [ 3.600402355194092, 8.489785194396973, 24.668743133544922 ], [ 5.400603294372559, 10.041555404663086, 17.095266342163086 ], [ 3.600402355194092, 3.0206077098846436, 25.553508758544922 ], [ 3.600402355194092, 3.8644421100616455, 29.187095642089844 ], [ 3.600402355194092, 5.4710845947265625, 22.571104049682617 ], [ 9.001006126403809, 0.7060288786888123, 30.144582748413086 ], [ 7.200804710388184, 9.333620071411133, 28.302331924438477 ], [ 9.001006126403809, 11.648198127746582, 23.711259841918945 ], [ 7.200804710388184, 6.883142471313477, 16.137781143188477 ], [ 9.001006126403809, 3.156506061553955, 17.980030059814453 ], [ 9.001006126403809, 2.312671661376953, 21.613618850708008 ], [ 9.001006126403809, 9.197721481323242, 20.72885513305664 ], [ 7.200804710388184, 8.489785194396973, 24.668743133544922 ], [ 9.001006126403809, 10.041555404663086, 17.095266342163086 ], [ 7.200804710388184, 3.0206077098846436, 25.553508758544922 ], [ 7.200804710388184, 3.8644421100616455, 29.187095642089844 ], [ 7.200804710388184, 5.4710845947265625, 22.571104049682617 ], [ 0.7495059370994568, 3.316502571105957, 30.7078800201416 ], [ 0.9428156614303589, 1.6992950439453125, 30.295604705810547 ], [ 1.2120298147201538, 2.6269125938415527, 30.206445693969727 ] ]
[ true, true, true ]
H2Hf72OP36
H2Hf72OP36
A72B36C2D
[ "H", "Hf", "O", "P" ]
[ 0.018018018018018018, 0.6486486486486487, 0.009009009009009009, 0.32432432432432434 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 1, 1, 8 ]
111
4
0
[ 0, 0, 0 ]
[ "ocp10k_19754", "ocp10k_44697", "ocp100k_134697", "ocp100k_109754", "ocp_all_495025", "ocp_all_470082" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007234184908638020307975
10072341849086380203079754299053526427545613514307699487481822431738207997310724103814154452385317583802466540036116665748589878720674975060569039136221997
2025-04-16T18:52:13
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.44087
[]
[]
null
null
null
null
null
null
null
null
null
CO_1311153968173472439825794
13111539681734724398257943193289510999899477796918194347757521768518252860256177590988362809420113612953492385508099006300741948062466809099413740615574058
3008119862261590481081269078550726346230488807344424507889535045311787569529681483907910978519444638217400842460692154648844548666033388711647827457895983
[ [ 13.692842483520508, 0, 0 ], [ -6.846421241760254, 6.755770683288574, -0.12652112543582916 ], [ 0, 0, 38.476993560791016 ] ]
[ [ -1.764015793800354, 4.609250545501709, 15.680194854736328 ], [ 5.0824055671691895, 2.3573272228240967, 18.928783416748047 ], [ 11.928827285766602, 0.10540346801280975, 22.1773738861084 ], [ 9.279808044433594, 3.0178349018096924, 17.9759464263916 ], [ 2.4333865642547607, 0.765911340713501, 21.22453498840332 ], [ 2.4333865642547607, 5.269758701324463, 14.72735595703125 ], [ -0.6693706512451172, 2.50657057762146, 18.71348762512207 ], [ 6.177050590515137, 0.2546469569206238, 21.962078094482422 ], [ 6.177050590515137, 4.7584943771362305, 15.464898109436035 ], [ -5.0824055671691895, 6.650367259979248, 17.54533576965332 ], [ 1.7640159130096436, 4.398443698883057, 20.79392433166504 ], [ 8.610437393188477, 2.1465201377868652, 24.04251480102539 ], [ 4.413034915924072, 1.4860122203826904, 15.376105308532715 ], [ 4.413034915924072, 5.989859580993652, 18.4981746673584 ], [ -2.4333863258361816, 3.737935781478882, 21.746763229370117 ], [ 0.6693707704544067, 1.9972766637802124, 14.63856315612793 ], [ 0.669370710849762, 6.501123905181885, 17.760631561279297 ], [ 7.515791893005371, 4.249200344085693, 21.00922203063965 ], [ 11.4107027053833, 1.1259617805480957, 15.8955078125 ], [ -2.2821404933929443, 5.6298089027404785, 19.017576217651367 ], [ 4.564280986785889, 3.377885341644287, 22.26616668701172 ], [ 2.2821404933929443, 3.377885341644287, 17.45654296875 ], [ 9.128561973571777, 1.1259617805480957, 20.70513153076172 ], [ -4.564280986785889, 5.6298089027404785, 23.82720184326172 ], [ -2.144676446914673, 2.185896635055542, 23.98571014404297 ], [ -2.144676446914673, 6.689743995666504, 17.4885311126709 ], [ 4.70174503326416, 4.4378204345703125, 20.73712158203125 ], [ 9.730733871459961, 0.6638162732124329, 16.562192916870117 ], [ -3.962108612060547, 5.16766357421875, 19.684261322021484 ], [ 2.884312868118286, 2.9157400131225586, 22.932849884033203 ], [ 12.953206062316895, 0.5281723737716675, 16.757869720458984 ], [ -0.7396364808082581, 5.03201961517334, 19.87993812561035 ], [ 6.106784820556641, 2.7800960540771484, 23.128528594970703 ], [ 2.144676446914673, 2.317950487136841, 18.98558807373047 ], [ 8.991097450256348, 0.06602691859006882, 22.23417854309082 ], [ 8.991097450256348, 4.569874286651611, 15.736998558044434 ], [ 3.962108612060547, 3.8400309085845947, 16.789857864379883 ], [ 10.8085298538208, 1.5881073474884033, 20.038448333740234 ], [ -2.884312868118286, 6.091954708099365, 23.1605167388916 ], [ 0.7396363615989685, 3.975674867630005, 16.594181060791016 ], [ 7.586057662963867, 1.723751187324524, 19.842771530151367 ], [ -6.106784820556641, 6.227598667144775, 22.964839935302734 ], [ 2.2582972049713135, 2.7009243965148926, 24.095449447631836 ], [ 2.26979398727417, 3.6557207107543945, 24.57823371887207 ], [ 2.6686666011810303, 2.136129379272461, 24.90628433227539 ], [ 1.0552480220794678, 2.2881016731262207, 23.64594841003418 ] ]
[ true, true, true ]
CH2N18ORe6Sr18
CH2N18ORe6Sr18
A18B18C6D2EF
[ "C", "H", "N", "O", "Re", "Sr" ]
[ 0.021739130434782608, 0.043478260869565216, 0.391304347826087, 0.021739130434782608, 0.13043478260869565, 0.391304347826087 ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 75, 75, 75, 75, 75, 75, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 6, 1, 1, 8 ]
46
6
0
[ 0, 0, 0 ]
[ "ocp10k_34611", "ocp10k_59554", "ocp100k_124611", "ocp100k_149554", "ocp_all_484939", "ocp_all_509882" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007284817296491922436726
10072848172964919224367262352747428436944848384848331400288570173798479829898483450797998453418838409903539716261488449458374584352719133292879070228156932
2025-04-16T21:57:13
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-1.510437
[]
[]
null
null
null
null
null
null
null
null
null
CO_6032973311680464778132602
6032973311680464778132602755912592398080067197655365763039860601876141466881870052893140959772986336048056605632709027333502346854985340007330468033275680
6417939949776158036762319497121822074356294508592521645622462260491451294670401578430853937647401688180637790485321799965288712353401990289302185048842563
[ [ 9.9657621383667, 0, 0 ], [ 0, 9.9657621383667, 0 ], [ 0, 0, 34.88016891479492 ] ]
[ [ 1.2457202672958374, 2.9588496685028076, 21.021265029907227 ], [ 3.7371606826782227, 2.9588496685028076, 21.021265029907227 ], [ 0, 0.4674091935157776, 22.266984939575195 ], [ 0, 0.4674091935157776, 19.775545120239258 ], [ 2.491440534591675, 1.7131294012069702, 18.52982521057129 ], [ 2.491440534591675, 4.2045698165893555, 18.52982521057129 ], [ 1.2457202672958374, 2.9588496685028076, 16.03838348388672 ], [ 3.7371606826782227, 2.9588496685028076, 16.03838348388672 ], [ 0, 0.4674091935157776, 17.284103393554688 ], [ 0, 0.4674091935157776, 14.79266357421875 ], [ 2.491440534591675, 1.7131294012069702, 13.546943664550781 ], [ 2.491440534591675, 4.2045698165893555, 13.546943664550781 ], [ 1.2457202672958374, 7.941730499267578, 21.021265029907227 ], [ 3.7371606826782227, 7.941730499267578, 21.021265029907227 ], [ 0, 5.450290203094482, 22.266984939575195 ], [ 0, 5.450290203094482, 19.775545120239258 ], [ 2.491440534591675, 6.696010589599609, 18.52982521057129 ], [ 2.491440534591675, 9.187451362609863, 18.52982521057129 ], [ 1.2457202672958374, 7.941730499267578, 16.03838348388672 ], [ 3.7371606826782227, 7.941730499267578, 16.03838348388672 ], [ 0, 5.450290203094482, 17.284103393554688 ], [ 0, 5.450290203094482, 14.79266357421875 ], [ 2.491440534591675, 6.696010589599609, 13.546943664550781 ], [ 2.491440534591675, 9.187451362609863, 13.546943664550781 ], [ 6.228601455688477, 2.9588496685028076, 21.021265029907227 ], [ 8.72004222869873, 2.9588496685028076, 21.021265029907227 ], [ 4.98288106918335, 0.4674091935157776, 22.266984939575195 ], [ 4.98288106918335, 0.4674091935157776, 19.775545120239258 ], [ 7.474321365356445, 1.7131294012069702, 18.52982521057129 ], [ 7.474321365356445, 4.2045698165893555, 18.52982521057129 ], [ 6.228601455688477, 2.9588496685028076, 16.03838348388672 ], [ 8.72004222869873, 2.9588496685028076, 16.03838348388672 ], [ 4.98288106918335, 0.4674091935157776, 17.284103393554688 ], [ 4.98288106918335, 0.4674091935157776, 14.79266357421875 ], [ 7.474321365356445, 1.7131294012069702, 13.546943664550781 ], [ 7.474321365356445, 4.2045698165893555, 13.546943664550781 ], [ 6.228601455688477, 7.941730499267578, 21.021265029907227 ], [ 8.72004222869873, 7.941730499267578, 21.021265029907227 ], [ 4.98288106918335, 5.450290203094482, 22.266984939575195 ], [ 4.98288106918335, 5.450290203094482, 19.775545120239258 ], [ 7.474321365356445, 6.696010589599609, 18.52982521057129 ], [ 7.474321365356445, 9.187451362609863, 18.52982521057129 ], [ 6.228601455688477, 7.941730499267578, 16.03838348388672 ], [ 8.72004222869873, 7.941730499267578, 16.03838348388672 ], [ 4.98288106918335, 5.450290203094482, 17.284103393554688 ], [ 4.98288106918335, 5.450290203094482, 14.79266357421875 ], [ 7.474321365356445, 6.696010589599609, 13.546943664550781 ], [ 7.474321365356445, 9.187451362609863, 13.546943664550781 ], [ 2.491440534591675, 0.4674091935157776, 21.021265029907227 ], [ 0, 2.9588496685028076, 18.52982521057129 ], [ 2.491440534591675, 0.4674091935157776, 16.03838348388672 ], [ 0, 2.9588496685028076, 13.546943664550781 ], [ 2.491440534591675, 5.450290203094482, 21.021265029907227 ], [ 0, 7.941730499267578, 18.52982521057129 ], [ 2.491440534591675, 5.450290203094482, 16.03838348388672 ], [ 0, 7.941730499267578, 13.546943664550781 ], [ 7.474321365356445, 0.4674091935157776, 21.021265029907227 ], [ 4.98288106918335, 2.9588496685028076, 18.52982521057129 ], [ 7.474321365356445, 0.4674091935157776, 16.03838348388672 ], [ 4.98288106918335, 2.9588496685028076, 13.546943664550781 ], [ 7.474321365356445, 5.450290203094482, 21.021265029907227 ], [ 4.98288106918335, 7.941730499267578, 18.52982521057129 ], [ 7.474321365356445, 5.450290203094482, 16.03838348388672 ], [ 4.98288106918335, 7.941730499267578, 13.546943664550781 ], [ 0.9966697096824646, 8.626736640930176, 23.13936424255371 ], [ 1.3089215755462646, 8.158358573913574, 24.38837242126465 ] ]
[ true, true, true ]
NOSn16V48
NOSn16V48
A48B16CD
[ "N", "O", "Sn", "V" ]
[ 0.015151515151515152, 0.015151515151515152, 0.24242424242424243, 0.7272727272727273 ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 7, 8 ]
66
4
0
[ 0, 0, 0 ]
[ "ocp10k_33060", "ocp10k_58003", "ocp100k_123060", "ocp100k_148003", "ocp_all_483388", "ocp_all_508331" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007272114450055468236017
10072721144500554682360171085846207610577571165384604054088220300267378710956236386784169452646384136125163630200138898235224089827656677804072741373372518
2025-04-16T20:47:45
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.996233
[]
[]
null
null
null
null
null
null
null
null
null
CO_3958447659050764786461115
3958447659050764786461115480132628222895277141880513629116630892017897396441799338046345376355095446419075822377867162906268188066189762688644640639290635
3175213810329309184572552441549314439478173951179576412184249895824505035593869135467488182483293687827231890056355321838528238200876832795663201020875105
[ [ 10.121338844299316, 0, 0 ], [ 0, 10.73530101776123, 3.5784337520599365 ], [ 0, 0, 35.78433609008789 ] ]
[ [ 2.530334711074829, 2.411849021911621, 22.33299446105957 ], [ 2.530334711074829, 5.9902825355529785, 25.911428451538086 ], [ 2.530334711074829, 9.568716049194336, 22.33299446105957 ], [ 2.530334711074829, 4.201066017150879, 24.122211456298828 ], [ 2.530334711074829, 7.779499530792236, 20.543777465820312 ], [ 2.530334711074829, 0.6226322054862976, 20.543777465820312 ], [ 0, 2.411849021911621, 24.122211456298828 ], [ 0, 5.9902825355529785, 20.543777465820312 ], [ 0, 9.568716049194336, 24.122211456298828 ], [ 0, 0.6226322054862976, 18.754560470581055 ], [ 0, 4.201066017150879, 22.33299446105957 ], [ 0, 7.779499530792236, 25.911428451538086 ], [ 3.795501947402954, 10.463324546813965, 26.8060359954834 ], [ 3.795501947402954, 3.30645751953125, 19.649169921875 ], [ 3.795501947402954, 6.884891033172607, 23.227602005004883 ], [ 1.2651673555374146, 10.463324546813965, 26.8060359954834 ], [ 1.2651673555374146, 3.30645751953125, 19.649169921875 ], [ 1.2651673555374146, 6.884891033172607, 23.227602005004883 ], [ 2.530334711074829, 2.411849021911621, 15.176127433776855 ], [ 2.530334711074829, 5.9902825355529785, 18.754560470581055 ], [ 2.530334711074829, 9.568716049194336, 15.176126480102539 ], [ 2.530334711074829, 4.201066017150879, 16.965343475341797 ], [ 2.530334711074829, 7.779499530792236, 13.386910438537598 ], [ 2.530334711074829, 0.6226322054862976, 13.386910438537598 ], [ 0, 2.411849021911621, 16.965343475341797 ], [ 0, 5.9902825355529785, 13.386910438537598 ], [ 0, 9.568716049194336, 16.965343475341797 ], [ 0, 0.6226322054862976, 11.59769344329834 ], [ 0, 4.201066017150879, 15.176126480102539 ], [ 0, 7.779499530792236, 18.754560470581055 ], [ 3.795501947402954, 10.463324546813965, 19.649169921875 ], [ 3.795501947402954, 3.30645751953125, 12.492301940917969 ], [ 3.795501947402954, 6.884891033172607, 16.070735931396484 ], [ 1.2651673555374146, 10.463324546813965, 19.649169921875 ], [ 1.2651673555374146, 3.30645751953125, 12.492301940917969 ], [ 1.2651673555374146, 6.884891033172607, 16.070735931396484 ], [ 7.591003894805908, 2.411849021911621, 22.33299446105957 ], [ 7.591003894805908, 5.9902825355529785, 25.911428451538086 ], [ 7.591003894805908, 9.568716049194336, 22.33299446105957 ], [ 7.591003894805908, 4.201066017150879, 24.122211456298828 ], [ 7.591003894805908, 7.779499530792236, 20.543777465820312 ], [ 7.591003894805908, 0.6226322054862976, 20.543777465820312 ], [ 5.060669422149658, 2.411849021911621, 24.122211456298828 ], [ 5.060669422149658, 5.9902825355529785, 20.543777465820312 ], [ 5.060669422149658, 9.568716049194336, 24.122211456298828 ], [ 5.060669422149658, 0.6226322054862976, 18.754560470581055 ], [ 5.060669422149658, 4.201066017150879, 22.33299446105957 ], [ 5.060669422149658, 7.779499530792236, 25.911428451538086 ], [ 8.856171607971191, 10.463324546813965, 26.8060359954834 ], [ 8.856171607971191, 3.30645751953125, 19.649169921875 ], [ 8.856171607971191, 6.884891033172607, 23.227602005004883 ], [ 6.325836658477783, 10.463324546813965, 26.8060359954834 ], [ 6.325836658477783, 3.30645751953125, 19.649169921875 ], [ 6.325836658477783, 6.884891033172607, 23.227602005004883 ], [ 7.591003894805908, 2.411849021911621, 15.176127433776855 ], [ 7.591003894805908, 5.9902825355529785, 18.754560470581055 ], [ 7.591003894805908, 9.568716049194336, 15.176126480102539 ], [ 7.591003894805908, 4.201066017150879, 16.965343475341797 ], [ 7.591003894805908, 7.779499530792236, 13.386910438537598 ], [ 7.591003894805908, 0.6226322054862976, 13.386910438537598 ], [ 5.060669422149658, 2.411849021911621, 16.965343475341797 ], [ 5.060669422149658, 5.9902825355529785, 13.386910438537598 ], [ 5.060669422149658, 9.568716049194336, 16.965343475341797 ], [ 5.060669422149658, 0.6226322054862976, 11.59769344329834 ], [ 5.060669422149658, 4.201066017150879, 15.176126480102539 ], [ 5.060669422149658, 7.779499530792236, 18.754560470581055 ], [ 8.856171607971191, 10.463324546813965, 19.649169921875 ], [ 8.856171607971191, 3.30645751953125, 12.492301940917969 ], [ 8.856171607971191, 6.884891033172607, 16.070735931396484 ], [ 6.325836658477783, 10.463324546813965, 19.649169921875 ], [ 6.325836658477783, 3.30645751953125, 12.492301940917969 ], [ 6.325836658477783, 6.884891033172607, 16.070735931396484 ], [ 2.530334711074829, 1.5172406435012817, 25.01681900024414 ], [ 2.530334711074829, 5.095674514770508, 21.438385009765625 ], [ 2.530334711074829, 8.674107551574707, 25.01681900024414 ], [ 0, 1.5172406435012817, 21.438385009765625 ], [ 0, 5.095674514770508, 25.01681900024414 ], [ 0, 8.674107551574707, 21.438386917114258 ], [ 2.530334711074829, 1.5172406435012817, 17.859952926635742 ], [ 2.530334711074829, 5.095674514770508, 14.281518936157227 ], [ 2.530334711074829, 8.674107551574707, 17.859952926635742 ], [ 0, 1.5172406435012817, 14.28151798248291 ], [ 0, 5.095674514770508, 17.859952926635742 ], [ 0, 8.674107551574707, 14.281518936157227 ], [ 7.591003894805908, 1.5172406435012817, 25.01681900024414 ], [ 7.591003894805908, 5.095674514770508, 21.438385009765625 ], [ 7.591003894805908, 8.674107551574707, 25.01681900024414 ], [ 5.060669422149658, 1.5172406435012817, 21.438385009765625 ], [ 5.060669422149658, 5.095674514770508, 25.01681900024414 ], [ 5.060669422149658, 8.674107551574707, 21.438386917114258 ], [ 7.591003894805908, 1.5172406435012817, 17.859952926635742 ], [ 7.591003894805908, 5.095674514770508, 14.281518936157227 ], [ 7.591003894805908, 8.674107551574707, 17.859952926635742 ], [ 5.060669422149658, 1.5172406435012817, 14.28151798248291 ], [ 5.060669422149658, 5.095674514770508, 17.859952926635742 ], [ 5.060669422149658, 8.674107551574707, 14.281518936157227 ], [ 2.530334711074829, 3.686960220336914, 26.425533294677734 ], [ 2.530334711074829, 4.342055320739746, 27.797121047973633 ], [ 4.481776237487793, 2.326992988586426, 26.192155838012695 ], [ 2.530334711074829, 6.724785327911377, 27.98339080810547 ], [ 1.6566768884658813, 3.0781044960021973, 26.3210506439209 ], [ 2.530334711074829, 3.736462354660034, 28.67925262451172 ], [ 3.6897685527801514, 2.87894606590271, 26.286874771118164 ], [ 2.530334711074829, 5.7577362060546875, 27.907791137695312 ] ]
[ true, true, true ]
C2H4O2Pt24Ti72
CH2OPt12Ti36
A36B12C2DE
[ "C", "H", "O", "Pt", "Ti" ]
[ 0.019230769230769232, 0.038461538461538464, 0.019230769230769232, 0.23076923076923078, 0.6923076923076923 ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 6, 6, 1, 1, 1, 1, 8, 8 ]
104
5
0
[ 0, 0, 0 ]
[ "ocp10k_27704", "ocp10k_52647", "ocp100k_142647", "ocp100k_117704", "ocp_all_502975", "ocp_all_478032" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007404833964197806263184
10074048339641978062631848621556386829328064882664708478092723525132869988010433648696505102812917466752124260562510787422188832980660878349154652624413384
2025-04-16T20:08:41
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-3.229157
[]
[]
null
null
null
null
null
null
null
null
null
CO_1055895339598517686338132
10558953395985176863381329355724087635415701106584261082232287759062855902720514454369275643033274950861627094822818118015222168288990463569749023730984405
7016177492925898830158605317947446732324682453830738080141438676872121869837738597890199306990533322039785836834099319024420975764498342485497282840990505
[ [ 11.433611869812012, 0, 4.161157608032227 ], [ -10.211334228515625, 11.873468399047852, 1.7097277641296387 ], [ 0, 0, 33.8039665222168 ] ]
[ [ -1.3645069599151611, 5.096085548400879, 14.301749229431152 ], [ 2.2429842948913574, 3.117173910140991, 17.527318954467773 ], [ 0.13366928696632385, 1.1382625102996826, 10.221317291259766 ], [ 0.16614976525306702, 1.1247509717941284, 14.483296394348145 ], [ -1.332026481628418, 5.082573890686035, 18.563730239868164 ], [ 2.2754647731781006, 3.1036624908447266, 13.338306427001953 ], [ -1.7962101697921753, 2.5337462425231934, 13.303409576416016 ], [ 1.8112808465957642, 0.5548349618911743, 16.52897834777832 ], [ 0.31310468912124634, 4.512657642364502, 12.158419609069824 ], [ -6.470174312591553, 11.032819747924805, 15.15661334991455 ], [ -2.862683057785034, 9.053908348083496, 18.382183074951172 ], [ -4.97199821472168, 7.0749969482421875, 11.076180458068848 ], [ -4.939517498016357, 7.061485290527344, 15.338160514831543 ], [ -6.4376935958862305, 11.019308090209961, 19.418594360351562 ], [ -2.830202579498291, 9.040396690368652, 14.193170547485352 ], [ -6.901877403259277, 8.470480918884277, 14.158273696899414 ], [ -3.294386625289917, 6.4915690422058105, 17.38384246826172 ], [ -4.792562484741211, 10.449392318725586, 13.013283729553223 ], [ 4.352299213409424, 5.096085548400879, 16.382328033447266 ], [ 7.959790229797363, 3.117173910140991, 19.60789680480957 ], [ 5.850475311279297, 1.1382625102996826, 12.301896095275879 ], [ 5.882956027984619, 1.1247509717941284, 16.563875198364258 ], [ 4.384779930114746, 5.082573890686035, 20.64430809020996 ], [ 7.9922709465026855, 3.1036624908447266, 15.418885231018066 ], [ 3.92059588432312, 2.5337462425231934, 15.383988380432129 ], [ 7.528087139129639, 0.5548349618911743, 18.60955810546875 ], [ 6.029911041259766, 4.512657642364502, 14.238998413085938 ], [ -0.7533681392669678, 11.032819747924805, 17.237192153930664 ], [ 2.854123115539551, 9.053908348083496, 20.46276092529297 ], [ 0.7448080778121948, 7.0749969482421875, 13.156759262084961 ], [ 0.777288556098938, 7.061485290527344, 17.418739318847656 ], [ -0.7208876609802246, 11.019308090209961, 21.49917221069336 ], [ 2.886603593826294, 9.040396690368652, 16.27374839782715 ], [ -1.185071349143982, 8.470480918884277, 16.238853454589844 ], [ 2.422419548034668, 6.4915690422058105, 19.46442222595215 ], [ 0.9242435097694397, 10.449392318725586, 15.093862533569336 ], [ 1.7701985836029053, 0.5818979144096375, 12.274574279785156 ], [ 0.2720224857330322, 4.53972053527832, 16.35500717163086 ], [ -1.8372926712036133, 2.560809373855591, 17.499998092651367 ], [ -3.3354687690734863, 6.518632411956787, 13.129438400268555 ], [ -4.833644866943359, 10.476454734802246, 17.209871292114258 ], [ -6.942959785461426, 8.497543334960938, 18.354862213134766 ], [ 7.48700475692749, 0.5818979144096375, 14.35515308380127 ], [ 5.988828659057617, 4.53972053527832, 18.435585021972656 ], [ 3.8795135021209717, 2.560809373855591, 19.580575942993164 ], [ 2.3813374042510986, 6.518632411956787, 15.210017204284668 ], [ 0.8831613063812256, 10.476454734802246, 19.290449142456055 ], [ -1.22615385055542, 8.497543334960938, 20.435440063476562 ], [ 0.17253713309764862, 3.424703359603882, 14.244625091552734 ], [ 3.7800283432006836, 1.4457920789718628, 17.47019386291504 ], [ -3.4349539279937744, 5.4036149978637695, 11.01905632019043 ], [ 2.5187904834747314, 1.0016347169876099, 14.379079818725586 ], [ 1.0206141471862793, 4.959457874298096, 18.45951271057129 ], [ -1.088700771331787, 2.980546236038208, 11.153511047363281 ], [ -3.325652599334717, 4.198304176330566, 13.362744331359863 ], [ 0.28183862566947937, 2.219393014907837, 16.588314056396484 ], [ 3.8893299102783203, 0.24048155546188354, 11.362890243530273 ], [ -0.585861325263977, 0.7113248109817505, 12.38339900970459 ], [ -2.0840375423431396, 4.669147968292236, 16.463830947875977 ], [ 1.5234535932540894, 2.6902363300323486, 11.238409042358398 ], [ -4.933130264282227, 9.361437797546387, 15.099489212036133 ], [ -1.3256391286849976, 7.382526397705078, 18.325057983398438 ], [ -8.540621757507324, 11.340349197387695, 11.873920440673828 ], [ -2.58687686920166, 6.938369274139404, 15.233943939208984 ], [ -4.085053443908691, 10.896191596984863, 19.314376831054688 ], [ -6.194368362426758, 8.917280197143555, 12.008374214172363 ], [ -8.431320190429688, 10.135038375854492, 14.217608451843262 ], [ -4.82382869720459, 8.156126976013184, 17.443178176879883 ], [ -1.2163374423980713, 6.177216053009033, 12.217754364013672 ], [ -5.691528797149658, 6.648058891296387, 13.238263130187988 ], [ -7.189704895019531, 10.605881690979004, 17.318695068359375 ], [ -3.582213878631592, 8.626970291137695, 12.09327220916748 ], [ 5.88934326171875, 3.424703359603882, 16.325204849243164 ], [ 9.496834754943848, 1.4457920789718628, 19.55077362060547 ], [ 2.2818522453308105, 5.4036149978637695, 13.099635124206543 ], [ 8.235596656799316, 1.0016347169876099, 16.459657669067383 ], [ 6.737420082092285, 4.959457874298096, 20.54009246826172 ], [ 4.628105163574219, 2.980546236038208, 13.234089851379395 ], [ 2.391153573989868, 4.198304176330566, 15.443323135375977 ], [ 5.998644828796387, 2.219393014907837, 18.66889190673828 ], [ 9.606136322021484, 0.24048155546188354, 13.443470001220703 ], [ 5.130944728851318, 0.7113248109817505, 14.463977813720703 ], [ 3.6327686309814453, 4.669147968292236, 18.544410705566406 ], [ 7.240259647369385, 2.6902363300323486, 13.318987846374512 ], [ 0.7836759686470032, 9.361437797546387, 17.180068969726562 ], [ 4.391167163848877, 7.382526397705078, 20.405637741088867 ], [ -2.823815107345581, 11.340349197387695, 13.954499244689941 ], [ 3.129929304122925, 6.938369274139404, 17.31452178955078 ], [ 1.6317529678344727, 10.896191596984863, 21.394954681396484 ], [ -0.4775620102882385, 8.917280197143555, 14.088953018188477 ], [ -2.7145137786865234, 10.135038375854492, 16.298187255859375 ], [ 0.8929774165153503, 8.156126976013184, 19.52375602722168 ], [ 4.500468730926514, 6.177216053009033, 14.298333168029785 ], [ 0.025277474895119667, 6.648058891296387, 15.318841934204102 ], [ -1.4728987216949463, 10.605881690979004, 19.399274826049805 ], [ 2.134592294692993, 8.626970291137695, 14.173851013183594 ], [ -1.8781375885009766, 4.4756669998168945, 20.55268096923828 ], [ -2.1202099323272705, 5.523004055023193, 21.627336502075195 ], [ -2.391995429992676, 5.220962047576904, 22.617185592651367 ], [ -2.0126781463623047, 3.0963921546936035, 20.86235809326172 ], [ -1.9856692552566528, 6.902278900146484, 21.317659378051758 ] ]
[ true, true, true ]
C2HCr12Mn36O2P48
C2Cr12HMn36O2P48
A48B36C12D2E2F
[ "C", "Cr", "H", "Mn", "O", "P" ]
[ 0.019801980198019802, 0.1188118811881188, 0.009900990099009901, 0.3564356435643564, 0.019801980198019802, 0.4752475247524752 ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 6, 6, 1, 8, 8 ]
101
6
0
[ 0, 0, 0 ]
[ "ocp10k_30341", "ocp10k_55284", "ocp100k_145284", "ocp100k_120341", "ocp_all_480669", "ocp_all_505612" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008250159700321311825291
100825015970032131182529188995638577956399376041895892065346372720950688234100103323370614689956537761335666449187527230847051546841221379979116246535336
2025-04-17T17:56:16
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-4.307949
[]
[]
null
null
null
null
null
null
null
null
null
CO_2589371091340234971432637
2589371091340234971432637479334421831422750481714152466006457669010577947792081254681689855647909955279146105043835523810745618043438411104268096407537140
6480710122800488584539612977147118586260239875141941026648758033442438346705631133831400842476976935542265779695614408935148740396115274052936825200544337
[ [ 8.88274097442627, 0, 5.128453254699707 ], [ 0, 8.209729194641113, 0 ], [ 0, 0, 35.899173736572266 ] ]
[ [ 0.7183241844177246, 1.0262161493301392, 17.02353286743164 ], [ 3.0047221183776855, 1.0262161493301392, 18.343584060668945 ], [ 0.7183241844177246, 1.0262161493301392, 19.663637161254883 ], [ 3.7230465412139893, 3.078648567199707, 17.099411010742188 ], [ 1.4366484880447388, 3.078648567199707, 15.77935791015625 ], [ 3.7230465412139893, 3.078648567199707, 19.587759017944336 ], [ 0.7183241844177246, 1.0262161493301392, 11.895078659057617 ], [ 3.0047221183776855, 1.0262161493301392, 13.215131759643555 ], [ 0.7183241844177246, 1.0262161493301392, 14.535183906555176 ], [ 3.7230465412139893, 3.078648567199707, 11.970956802368164 ], [ 1.4366484880447388, 3.078648567199707, 10.650904655456543 ], [ 3.7230465412139893, 3.078648567199707, 14.459305763244629 ], [ 0.7183241844177246, 5.1310811042785645, 17.02353286743164 ], [ 3.0047221183776855, 5.1310811042785645, 18.343584060668945 ], [ 0.7183241844177246, 5.1310811042785645, 19.663637161254883 ], [ 3.7230465412139893, 7.183513164520264, 17.099411010742188 ], [ 1.4366484880447388, 7.183513164520264, 15.77935791015625 ], [ 3.7230465412139893, 7.183513164520264, 19.587759017944336 ], [ 0.7183241844177246, 5.1310811042785645, 11.895078659057617 ], [ 3.0047221183776855, 5.1310811042785645, 13.215131759643555 ], [ 0.7183241844177246, 5.1310811042785645, 14.535183906555176 ], [ 3.7230465412139893, 7.183513164520264, 11.970956802368164 ], [ 1.4366484880447388, 7.183513164520264, 10.650904655456543 ], [ 3.7230465412139893, 7.183513164520264, 14.459305763244629 ], [ 5.159695148468018, 1.0262161493301392, 19.587759017944336 ], [ 7.4460930824279785, 1.0262161493301392, 20.90781021118164 ], [ 5.159695148468018, 1.0262161493301392, 22.227863311767578 ], [ 8.164417266845703, 3.078648567199707, 19.663637161254883 ], [ 5.878019332885742, 3.078648567199707, 18.343584060668945 ], [ 8.164417266845703, 3.078648567199707, 22.15198516845703 ], [ 5.159695148468018, 1.0262161493301392, 14.459305763244629 ], [ 7.4460930824279785, 1.0262161493301392, 15.77935791015625 ], [ 5.159695148468018, 1.0262161493301392, 17.099411010742188 ], [ 8.164417266845703, 3.078648567199707, 14.535183906555176 ], [ 5.878019332885742, 3.078648567199707, 13.215130805969238 ], [ 8.164417266845703, 3.078648567199707, 17.02353286743164 ], [ 5.159695148468018, 5.1310811042785645, 19.587759017944336 ], [ 7.4460930824279785, 5.1310811042785645, 20.90781021118164 ], [ 5.159695148468018, 5.1310811042785645, 22.227863311767578 ], [ 8.164417266845703, 7.183513164520264, 19.663637161254883 ], [ 5.878019332885742, 7.183513164520264, 18.343584060668945 ], [ 8.164417266845703, 7.183513164520264, 22.15198516845703 ], [ 5.159695148468018, 5.1310811042785645, 14.459305763244629 ], [ 7.4460930824279785, 5.1310811042785645, 15.77935791015625 ], [ 5.159695148468018, 5.1310811042785645, 17.099411010742188 ], [ 8.164417266845703, 7.183513164520264, 14.535183906555176 ], [ 5.878019332885742, 7.183513164520264, 13.215130805969238 ], [ 8.164417266845703, 7.183513164520264, 17.02353286743164 ], [ 2.960913896560669, 1.0262161493301392, 20.907812118530273 ], [ 1.4804569482803345, 3.078648567199707, 18.343584060668945 ], [ 2.960913896560669, 1.0262161493301392, 15.77935791015625 ], [ 1.4804569482803345, 3.078648567199707, 13.215130805969238 ], [ 2.960913896560669, 5.1310811042785645, 20.907812118530273 ], [ 1.4804569482803345, 7.183513164520264, 18.343584060668945 ], [ 2.960913896560669, 5.1310811042785645, 15.77935791015625 ], [ 1.4804569482803345, 7.183513164520264, 13.215130805969238 ], [ 7.402284622192383, 1.0262161493301392, 23.47203826904297 ], [ 5.921827793121338, 3.078648567199707, 20.907812118530273 ], [ 7.402284622192383, 1.0262161493301392, 18.343584060668945 ], [ 5.921827793121338, 3.078648567199707, 15.77935791015625 ], [ 7.402284622192383, 5.1310811042785645, 23.47203826904297 ], [ 5.921827793121338, 7.183513164520264, 20.907812118530273 ], [ 7.402284622192383, 5.1310811042785645, 18.343584060668945 ], [ 5.921827793121338, 7.183513164520264, 15.77935791015625 ], [ 3.470801591873169, 3.0982701778411865, 21.336801528930664 ], [ 3.5985209941864014, 3.869688034057617, 22.067180633544922 ], [ 3.5121071338653564, 2.2680647373199463, 22.01052474975586 ], [ 2.3543717861175537, 3.185114860534668, 20.584575653076172 ] ]
[ true, true, true ]
CH2Co48OW16
CCo48H2OW16
A48B16C2DE
[ "C", "Co", "H", "O", "W" ]
[ 0.014705882352941176, 0.7058823529411765, 0.029411764705882353, 0.014705882352941176, 0.23529411764705882 ]
[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 6, 1, 1, 8 ]
68
5
0
[ 0, 0, 0 ]
[ "ocp10k_5547", "ocp100k_5547", "ocp_all_5547" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008261033934119194709975
10082610339341191947099759458405869174033392554520977335012177966190706689265667766643096018351625635715474508590960637700059018134214348605841174189398261
2025-04-16T21:28:46
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.731311
[]
[]
null
null
null
null
null
null
null
null
null
CO_5004798251777655268363175
5004798251777655268363175488152520119750221023416739247478092641853952962229585974911966568122796037989943198663229653581515850549335992392172627412498242
1174896112465195520818816400208448724796809313962181359825601141637052231935257534945286932910041790385908510785734736409407414265387920200948004902084410
[ [ 8.512394905090332, 0, 0 ], [ 0, 12.642789840698242, -1.7879605293273926 ], [ 0, 0, 30.395328521728516 ] ]
[ [ 0, 0.14047543704509735, 12.475991249084473 ], [ 0, 6.0404438972473145, 13.667964935302734 ], [ 0, 6.883296489715576, 9.49605655670166 ], [ 0, 11.940412521362305, 14.859938621520996 ], [ 0, 5.197591304779053, 17.839872360229492 ], [ 2.128098726272583, 9.41185474395752, 12.177997589111328 ], [ 2.128098726272583, 2.6690335273742676, 15.157931327819824 ], [ 2.128098726272583, 3.5118861198425293, 10.986023902893066 ], [ 2.128098726272583, 8.569002151489258, 16.349905014038086 ], [ 2.128098726272583, 1.8261806964874268, 19.3298397064209 ], [ 4.256197452545166, 0.14047543704509735, 12.475991249084473 ], [ 4.256197452545166, 6.0404438972473145, 13.667964935302734 ], [ 4.256197452545166, 6.883296489715576, 9.49605655670166 ], [ 4.256197452545166, 11.940412521362305, 14.859938621520996 ], [ 4.256197452545166, 5.197591304779053, 17.839872360229492 ], [ 6.38429594039917, 9.41185474395752, 12.177997589111328 ], [ 6.38429594039917, 2.6690335273742676, 15.157931327819824 ], [ 6.38429594039917, 3.5118861198425293, 10.986023902893066 ], [ 6.38429594039917, 8.569002151489258, 16.349905014038086 ], [ 6.38429594039917, 1.8261806964874268, 19.3298397064209 ], [ 2.128098726272583, 0.7726149559020996, 16.945892333984375 ], [ 2.128098726272583, 6.67258358001709, 18.13786506652832 ], [ 2.128098726272583, 7.515436172485352, 13.965957641601562 ], [ 2.128098726272583, 8.358288764953613, 9.794050216674805 ], [ 2.128098726272583, 1.6154676675796509, 12.773984909057617 ], [ 0, 10.043993949890137, 16.647899627685547 ], [ 4.256197452545166, 3.301172971725464, 19.627832412719727 ], [ 0, 4.144025802612305, 15.455924987792969 ], [ 0, 4.986878395080566, 11.284017562866211 ], [ 4.256197452545166, 10.886846542358398, 12.475991249084473 ], [ 6.38429594039917, 0.7726149559020996, 16.945892333984375 ], [ 6.38429594039917, 6.67258358001709, 18.13786506652832 ], [ 6.38429594039917, 7.515436172485352, 13.965957641601562 ], [ 6.38429594039917, 8.358288764953613, 9.794050216674805 ], [ 6.38429594039917, 1.6154676675796509, 12.773984909057617 ], [ 4.256197452545166, 10.043993949890137, 16.647899627685547 ], [ 0, 3.301172971725464, 19.627832412719727 ], [ 4.256197452545166, 4.144025802612305, 15.455924987792969 ], [ 4.256197452545166, 4.986878395080566, 11.284017562866211 ], [ 0, 10.886846542358398, 12.475991249084473 ], [ 0, 9.833281517028809, 10.09204387664795 ], [ 0, 3.0904598236083984, 13.071977615356445 ], [ 0, 8.147575378417969, 18.43585968017578 ], [ 0, 8.99042797088623, 14.263951301574707 ], [ 0, 2.2476072311401367, 17.243885040283203 ], [ 2.128098726272583, 12.361839294433594, 12.773984909057617 ], [ 2.128098726272583, 5.619017601013184, 15.753918647766113 ], [ 2.128098726272583, 6.461870193481445, 11.582011222839355 ], [ 2.128098726272583, 11.518986701965332, 16.945892333984375 ], [ 2.128098726272583, 0.5619017481803894, 10.390036582946777 ], [ 4.256197452545166, 9.833281517028809, 10.09204387664795 ], [ 4.256197452545166, 3.0904598236083984, 13.071977615356445 ], [ 4.256197452545166, 8.147575378417969, 18.43585968017578 ], [ 4.256197452545166, 8.99042797088623, 14.263951301574707 ], [ 4.256197452545166, 2.2476072311401367, 17.243885040283203 ], [ 6.38429594039917, 12.361839294433594, 12.773984909057617 ], [ 6.38429594039917, 5.619017601013184, 15.753918647766113 ], [ 6.38429594039917, 6.461870193481445, 11.582011222839355 ], [ 6.38429594039917, 11.518986701965332, 16.945892333984375 ], [ 6.38429594039917, 0.5619017481803894, 10.390036582946777 ], [ 6.38429594039917, 3.9885072708129883, 20.88181495666504 ], [ 6.38429594039917, 2.9753401279449463, 22.014904022216797 ], [ 5.510638236999512, 4.602249622344971, 20.952116012573242 ], [ 7.257954120635986, 4.602249622344971, 20.952116012573242 ], [ 6.38429594039917, 1.985592007637024, 21.608335494995117 ], [ 7.257954120635986, 3.1136274337768555, 22.61698341369629 ], [ 5.510638236999512, 3.1136274337768555, 22.61698341369629 ], [ 6.38429594039917, 3.3059794902801514, 19.6366024017334 ] ]
[ true, true, true ]
C2H5Ge20OPt20Ti20
C2Ge20H5OPt20Ti20
A20B20C20D5E2F
[ "C", "Ge", "H", "O", "Pt", "Ti" ]
[ 0.029411764705882353, 0.29411764705882354, 0.07352941176470588, 0.014705882352941176, 0.29411764705882354, 0.29411764705882354 ]
[ 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 6, 6, 1, 1, 1, 1, 1, 8 ]
68
6
0
[ 0, 0, 0 ]
[ "ocp10k_2202", "ocp100k_2202", "ocp_all_2202" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008217323167996772331451
10082173231679967723314511221408938359212559169926546601806230020351699023708097052860173585711031567840630530837966197750232402574219599753119996932413814
2025-04-16T21:14:40
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.711205
[]
[]
null
null
null
null
null
null
null
null
null
CO_1305454277838175130808689
1305454277838175130808689876463279873378201305320342238428287935036780841258020245226233053397056511436488005903295110333710311638885906959583889007265540
13135381484116332087921097223927727777334711901519097553517199416187650608028261575065458121499774937081763067151125617409712863488252527735371894581201119
[ [ 15.287483215332031, 0, 0 ], [ 0, 10.09524154663086, 1.7487529516220093 ], [ 0, 0, 30.780363082885742 ] ]
[ [ 2.4539291858673096, 2.4302330017089844, 13.31722354888916 ], [ 2.4539291858673096, 9.160393714904785, 17.0480899810791 ], [ 2.4539291858673096, 5.795313358306885, 19.030202865600586 ], [ 5.189812660217285, 4.299927711486816, 12.643904685974121 ], [ 5.189812660217285, 0.9348474144935608, 14.626016616821289 ], [ 5.189812660217285, 7.665008068084717, 18.356882095336914 ], [ 1.3679417371749878, 4.112773418426514, 16.17371368408203 ], [ 1.3679417371749878, 0.7476928234100342, 18.155826568603516 ], [ 1.3679417371749878, 7.477853775024414, 14.191600799560547 ], [ 6.275799751281738, 2.617387533187866, 17.482505798339844 ], [ 6.275799751281738, 9.347548484802246, 13.518280982971191 ], [ 6.275799751281738, 5.982468128204346, 15.500393867492676 ], [ 10.097670555114746, 2.4302330017089844, 13.31722354888916 ], [ 10.097670555114746, 9.160393714904785, 17.0480899810791 ], [ 10.097670555114746, 5.795313358306885, 19.030202865600586 ], [ 12.8335542678833, 4.299927711486816, 12.643904685974121 ], [ 12.8335542678833, 0.9348474144935608, 14.626016616821289 ], [ 12.8335542678833, 7.665008068084717, 18.356882095336914 ], [ 9.011683464050293, 4.112773418426514, 16.17371368408203 ], [ 9.011683464050293, 0.7476928234100342, 18.155826568603516 ], [ 9.011683464050293, 7.477853775024414, 14.191600799560547 ], [ 13.919541358947754, 2.617387533187866, 17.482505798339844 ], [ 13.919541358947754, 9.347548484802246, 13.518280982971191 ], [ 13.919541358947754, 5.982468128204346, 15.500393867492676 ], [ 6.694288730621338, 3.337231397628784, 14.857056617736816 ], [ 6.694288730621338, 10.067392349243164, 18.587923049926758 ], [ 6.694288730621338, 6.702311992645264, 20.57003402709961 ], [ 0.949452817440033, 3.3929295539855957, 18.799161911010742 ], [ 0.949452817440033, 0.027849135920405388, 13.08618450164795 ], [ 0.949452817440033, 6.758009910583496, 16.817049026489258 ], [ 4.7713236808776855, 1.6546911001205444, 19.69565773010254 ], [ 4.7713236808776855, 8.384852409362793, 15.731432914733887 ], [ 4.7713236808776855, 5.019771575927734, 17.713546752929688 ], [ 2.87241792678833, 5.075469970703125, 13.96056079864502 ], [ 2.87241792678833, 1.7103893756866455, 15.942673683166504 ], [ 2.87241792678833, 8.440549850463867, 19.673538208007812 ], [ 14.338030815124512, 3.337231397628784, 14.857056617736816 ], [ 14.338030815124512, 10.067392349243164, 18.587923049926758 ], [ 14.338030815124512, 6.702311992645264, 20.57003402709961 ], [ 8.593194007873535, 3.3929295539855957, 18.799161911010742 ], [ 8.593194007873535, 0.027849135920405388, 13.08618450164795 ], [ 8.593194007873535, 6.758009910583496, 16.817049026489258 ], [ 12.415064811706543, 1.6546911001205444, 19.69565773010254 ], [ 12.415064811706543, 8.384852409362793, 15.731432914733887 ], [ 12.415064811706543, 5.019771575927734, 17.713546752929688 ], [ 10.516160011291504, 5.075469970703125, 13.96056079864502 ], [ 10.516160011291504, 1.7103893756866455, 15.942673683166504 ], [ 10.516160011291504, 8.440549850463867, 19.673538208007812 ], [ 3.347118377685547, 3.005415201187134, 18.14126968383789 ], [ 3.347118377685547, 9.735575675964355, 14.177044868469238 ], [ 3.347118377685547, 6.370495796203613, 16.159156799316406 ], [ 4.296623229980469, 3.724745750427246, 15.514948844909668 ], [ 4.296623229980469, 0.35966527462005615, 17.49706268310547 ], [ 4.296623229980469, 7.0898261070251465, 13.5328369140625 ], [ 0.4747524857521057, 4.687955379486084, 13.302668571472168 ], [ 0.4747524857521057, 1.3228750228881836, 15.284780502319336 ], [ 0.4747524857521057, 8.053035736083984, 19.01564598083496 ], [ 7.168989181518555, 2.042205572128296, 12.65846061706543 ], [ 7.168989181518555, 8.772366523742676, 16.389326095581055 ], [ 7.168989181518555, 5.407286167144775, 18.37143898010254 ], [ 10.990859985351562, 3.005415201187134, 18.14126968383789 ], [ 10.990859985351562, 9.735575675964355, 14.177044868469238 ], [ 10.990859985351562, 6.370495796203613, 16.159156799316406 ], [ 11.940364837646484, 3.724745750427246, 15.514948844909668 ], [ 11.940364837646484, 0.35966527462005615, 17.49706268310547 ], [ 11.940364837646484, 7.0898261070251465, 13.5328369140625 ], [ 8.118494033813477, 4.687955379486084, 13.302668571472168 ], [ 8.118494033813477, 1.3228750228881836, 15.284780502319336 ], [ 8.118494033813477, 8.053035736083984, 19.01564598083496 ], [ 14.81273078918457, 2.042205572128296, 12.65846061706543 ], [ 14.81273078918457, 8.772366523742676, 16.389326095581055 ], [ 14.81273078918457, 5.407286167144775, 18.37143898010254 ], [ 9.032639503479004, 3.9506986141204834, 20.41460418701172 ], [ 9.00969409942627, 2.6273915767669678, 20.92912483215332 ], [ 9.011130332946777, 4.746349811553955, 21.052473068237305 ], [ 8.99321174621582, 1.6768471002578735, 21.298709869384766 ] ]
[ true, true, true ]
H2Hf24N2Pd24Si24
HHf12NPd12Si12
A12B12C12DE
[ "H", "Hf", "N", "Pd", "Si" ]
[ 0.02631578947368421, 0.3157894736842105, 0.02631578947368421, 0.3157894736842105, 0.3157894736842105 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 7, 7, 1, 1 ]
76
5
0
[ 0, 0, 0 ]
[ "ocp10k_25952", "ocp10k_50895", "ocp100k_140895", "ocp100k_115952", "ocp_all_501223", "ocp_all_476280" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008365746325031930800334
10083657463250319308003345205369950551487907426776145389794996026229294050027795954078170662623968596110947388562065748572821391995691514584680834452432027
2025-04-16T15:44:18
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.373506
[]
[]
null
null
null
null
null
null
null
null
null
CO_7138473920632644450843881
7138473920632644450843881550329214518785274710110454343692418868337616129823969948377497592017111199050130084517533880520432136877373292420457032945115254
13354771847832792583192022319766008313494585530553129073102893222225153929530727282536661903656695253823630927855500728923773707104107522975004381780680248
[ [ 11.836283683776855, 0, 0 ], [ 0, 8.165881156921387, -4.054955005645752 ], [ 0, 0, 32.439640045166016 ] ]
[ [ 0, 8.136077880859375, 15.560909271240234 ], [ 0, 3.8065619468688965, 15.560909271240234 ], [ 1.9727139472961426, 5.971320152282715, 15.560909271240234 ], [ 0, 8.136077880859375, 11.50595474243164 ], [ 0, 3.8065619468688965, 11.50595474243164 ], [ 1.9727139472961426, 5.971320152282715, 11.50595474243164 ], [ 3.945427656173706, 8.136077880859375, 15.560909271240234 ], [ 3.945427656173706, 3.8065619468688965, 15.560909271240234 ], [ 5.918141841888428, 5.971320152282715, 15.560909271240234 ], [ 3.945427656173706, 8.136077880859375, 11.50595474243164 ], [ 3.945427656173706, 3.8065619468688965, 11.50595474243164 ], [ 5.918141841888428, 5.971320152282715, 11.50595474243164 ], [ 7.89085578918457, 8.136077880859375, 15.560909271240234 ], [ 7.89085578918457, 3.8065619468688965, 15.560909271240234 ], [ 9.863569259643555, 5.971320152282715, 15.560909271240234 ], [ 7.89085578918457, 8.136077880859375, 11.50595474243164 ], [ 7.89085578918457, 3.8065619468688965, 11.50595474243164 ], [ 9.863569259643555, 5.971320152282715, 11.50595474243164 ], [ 0, 5.971320152282715, 13.533432006835938 ], [ 0, 1.888379693031311, 17.58838653564453 ], [ 1.9727139472961426, 1.888379693031311, 15.560909271240234 ], [ 1.9727139472961426, 7.950383186340332, 13.533432006835938 ], [ 1.9727139472961426, 3.9922568798065186, 17.58838653564453 ], [ 0, 5.971320152282715, 9.478477478027344 ], [ 0, 1.888379693031311, 13.533432006835938 ], [ 1.9727139472961426, 1.888379693031311, 11.50595474243164 ], [ 1.9727139472961426, 7.950383186340332, 9.478476524353027 ], [ 1.9727139472961426, 3.9922568798065186, 13.533432006835938 ], [ 3.945427656173706, 5.971320152282715, 13.533432006835938 ], [ 3.945427656173706, 1.888379693031311, 17.58838653564453 ], [ 5.918141841888428, 1.888379693031311, 15.560909271240234 ], [ 5.918141841888428, 7.950383186340332, 13.533432006835938 ], [ 5.918141841888428, 3.9922568798065186, 17.58838653564453 ], [ 3.945427656173706, 5.971320152282715, 9.478477478027344 ], [ 3.945427656173706, 1.888379693031311, 13.533432006835938 ], [ 5.918141841888428, 1.888379693031311, 11.50595474243164 ], [ 5.918141841888428, 7.950383186340332, 9.478476524353027 ], [ 5.918141841888428, 3.9922568798065186, 13.533432006835938 ], [ 7.89085578918457, 5.971320152282715, 13.533432006835938 ], [ 7.89085578918457, 1.888379693031311, 17.58838653564453 ], [ 9.863569259643555, 1.888379693031311, 15.560909271240234 ], [ 9.863569259643555, 7.950383186340332, 13.533432006835938 ], [ 9.863569259643555, 3.9922568798065186, 17.58838653564453 ], [ 7.89085578918457, 5.971320152282715, 9.478477478027344 ], [ 7.89085578918457, 1.888379693031311, 13.533432006835938 ], [ 9.863569259643555, 1.888379693031311, 11.50595474243164 ], [ 9.863569259643555, 7.950383186340332, 9.478476524353027 ], [ 9.863569259643555, 3.9922568798065186, 13.533432006835938 ], [ 7.928570747375488, 3.8298180103302, 17.920494079589844 ], [ 7.763097286224365, 5.301333904266357, 17.577478408813477 ], [ 7.3897552490234375, 3.4083945751190186, 18.743282318115234 ], [ 7.107797145843506, 5.915780544281006, 18.158802032470703 ], [ 8.301913261413574, 5.722757339477539, 16.754690170288086 ] ]
[ true, true, true ]
C2H3Al30Ti18
Al30C2H3Ti18
A30B18C3D2
[ "Al", "C", "H", "Ti" ]
[ 0.5660377358490566, 0.03773584905660377, 0.05660377358490566, 0.33962264150943394 ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 6, 6, 1, 1, 1 ]
53
4
0
[ 0, 0, 0 ]
[ "ocp10k_16958", "ocp10k_41901", "ocp100k_131901", "ocp100k_106958", "ocp_all_492229", "ocp_all_467286" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008391975002794237248254
10083919750027942372482547780012873506744347463024248472060426213418919073779607503099062639007849452398405136797435131088993467623813745023979710336876082
2025-04-16T17:59:02
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-1.374574
[]
[]
null
null
null
null
null
null
null
null
null
CO_1029025470569942830428860
10290254705699428304288604394747536111877923007772715845430136996166924097877664512026815692568167979244688433058248533590055742570694345386354627844852086
7349540261095182242152906560710059659468446584617221336859167944225566234172785506603178152127830451779457593511117989677531144993069263615385382280238588
[ [ 11.775235176086426, 0, 0 ], [ 0, 11.775235176086426, 0 ], [ 0, 0, 31.40062713623047 ] ]
[ [ 0, 0, 14.71904468536377 ], [ 0, 0, 18.644123077392578 ], [ 0, 3.9250783920288086, 14.71904468536377 ], [ 0, 3.9250783920288086, 18.644123077392578 ], [ 0, 7.850157260894775, 14.71904468536377 ], [ 0, 7.850157260894775, 18.644123077392578 ], [ 3.9250783920288086, 0, 14.71904468536377 ], [ 3.9250783920288086, 0, 18.644123077392578 ], [ 3.9250783920288086, 3.9250783920288086, 14.71904468536377 ], [ 3.9250783920288086, 3.9250783920288086, 18.644123077392578 ], [ 3.9250783920288086, 7.850157260894775, 14.71904468536377 ], [ 3.9250783920288086, 7.850157260894775, 18.644123077392578 ], [ 7.850157260894775, 0, 14.71904468536377 ], [ 7.850157260894775, 0, 18.644123077392578 ], [ 7.850157260894775, 3.9250783920288086, 14.71904468536377 ], [ 7.850157260894775, 3.9250783920288086, 18.644123077392578 ], [ 7.850157260894775, 7.850157260894775, 14.71904468536377 ], [ 7.850157260894775, 7.850157260894775, 18.644123077392578 ], [ 1.9625393152236938, 1.9625393152236938, 12.756505012512207 ], [ 1.9625393152236938, 1.9625393152236938, 16.681583404541016 ], [ 1.9625393152236938, 5.887617588043213, 12.756505012512207 ], [ 1.9625393152236938, 5.887617588043213, 16.681583404541016 ], [ 1.9625393152236938, 9.81269645690918, 12.756505012512207 ], [ 1.9625393152236938, 9.81269645690918, 16.681583404541016 ], [ 5.887617588043213, 1.9625393152236938, 12.756505012512207 ], [ 5.887617588043213, 1.9625393152236938, 16.681583404541016 ], [ 5.887617588043213, 5.887617588043213, 12.756505012512207 ], [ 5.887617588043213, 5.887617588043213, 16.681583404541016 ], [ 5.887617588043213, 9.81269645690918, 12.756505012512207 ], [ 5.887617588043213, 9.81269645690918, 16.681583404541016 ], [ 9.81269645690918, 1.9625393152236938, 12.756505012512207 ], [ 9.81269645690918, 1.9625393152236938, 16.681583404541016 ], [ 9.81269645690918, 5.887617588043213, 12.756505012512207 ], [ 9.81269645690918, 5.887617588043213, 16.681583404541016 ], [ 9.81269645690918, 9.81269645690918, 12.756505012512207 ], [ 9.81269645690918, 9.81269645690918, 16.681583404541016 ], [ 2.3080708980560303, 2.3080708980560303, 18.75477409362793 ], [ 2.473536729812622, 2.473536729812622, 19.747568130493164 ] ]
[ true, true, true ]
HCa18In18N
Ca18HIn18N
A18B18CD
[ "Ca", "H", "In", "N" ]
[ 0.47368421052631576, 0.02631578947368421, 0.47368421052631576, 0.02631578947368421 ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 7, 1 ]
38
4
0
[ 0, 0, 0 ]
[ "ocp10k_3261", "ocp100k_3261", "ocp_all_3261" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008318380087272335115777
10083183800872723351157776328446026246424288458466746317213921473476678821570999714212661134427523931200393299701673795269880715537630885601404224791939701
2025-04-16T15:42:26
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.197515
[]
[]
null
null
null
null
null
null
null
null
null
CO_5058877183378277306074622
5058877183378277306074622844241007569862004661597042613285995404331510543484988554609127646310065398601449125899148723643121476526526678346402616225435769
231549640981192709461210421056556430683197014637670193097779054464771973483216233692759534464193353238988088781229167565432410704428677558695657458523255
[ [ 8.955904006958008, 0, 0 ], [ 0, 9.499171257019043, 3.1663901805877686 ], [ 0, 0, 37.99668502807617 ] ]
[ [ 2.238976001739502, 7.915975570678711, 16.887414932250977 ], [ 2.238976001739502, 4.7495856285095215, 20.053804397583008 ], [ 2.238976001739502, 1.5831952095031738, 16.887414932250977 ], [ 2.238976001739502, 4.7495856285095215, 16.887414932250977 ], [ 2.238976001739502, 1.5831952095031738, 13.721024513244629 ], [ 2.238976001739502, 7.915975570678711, 20.053804397583008 ], [ 0, 6.332780361175537, 15.304219245910645 ], [ 0, 3.1663901805877686, 18.470609664916992 ], [ 0, 0, 15.304220199584961 ], [ 2.238976001739502, 7.915975570678711, 23.220195770263672 ], [ 2.238976001739502, 4.7495856285095215, 26.386585235595703 ], [ 2.238976001739502, 1.5831952095031738, 23.220195770263672 ], [ 2.238976001739502, 4.7495856285095215, 23.220195770263672 ], [ 2.238976001739502, 1.5831952095031738, 20.053804397583008 ], [ 2.238976001739502, 7.915975570678711, 26.386585235595703 ], [ 0, 6.332780361175537, 21.637001037597656 ], [ 0, 3.1663901805877686, 24.803390502929688 ], [ 0, 0, 21.636999130249023 ], [ 6.716928005218506, 7.915975570678711, 16.887414932250977 ], [ 6.716928005218506, 4.7495856285095215, 20.053804397583008 ], [ 6.716928005218506, 1.5831952095031738, 16.887414932250977 ], [ 6.716928005218506, 4.7495856285095215, 16.887414932250977 ], [ 6.716928005218506, 1.5831952095031738, 13.721024513244629 ], [ 6.716928005218506, 7.915975570678711, 20.053804397583008 ], [ 4.477952003479004, 6.332780361175537, 15.304219245910645 ], [ 4.477952003479004, 3.1663901805877686, 18.470609664916992 ], [ 4.477952003479004, 0, 15.304220199584961 ], [ 6.716928005218506, 7.915975570678711, 23.220195770263672 ], [ 6.716928005218506, 4.7495856285095215, 26.386585235595703 ], [ 6.716928005218506, 1.5831952095031738, 23.220195770263672 ], [ 6.716928005218506, 4.7495856285095215, 23.220195770263672 ], [ 6.716928005218506, 1.5831952095031738, 20.053804397583008 ], [ 6.716928005218506, 7.915975570678711, 26.386585235595703 ], [ 4.477952003479004, 6.332780361175537, 21.637001037597656 ], [ 4.477952003479004, 3.1663901805877686, 24.803390502929688 ], [ 4.477952003479004, 0, 21.636999130249023 ], [ 0, 6.332780361175537, 18.470609664916992 ], [ 0, 3.1663901805877686, 15.304219245910645 ], [ 0, 0, 18.470609664916992 ], [ 0, 6.332780361175537, 24.803390502929688 ], [ 0, 3.1663901805877686, 21.637001037597656 ], [ 0, 0, 24.803390502929688 ], [ 4.477952003479004, 6.332780361175537, 18.470609664916992 ], [ 4.477952003479004, 3.1663901805877686, 15.304219245910645 ], [ 4.477952003479004, 0, 18.470609664916992 ], [ 4.477952003479004, 6.332780361175537, 24.803390502929688 ], [ 4.477952003479004, 3.1663901805877686, 21.637001037597656 ], [ 4.477952003479004, 0, 24.803390502929688 ], [ 2.238976001739502, 7.750315189361572, 28.609575271606445 ], [ 2.238976001739502, 6.498441219329834, 28.106969833374023 ], [ 2.238976001739502, 5.42071533203125, 28.952787399291992 ] ]
[ true, true, true ]
Al12N2OSc36
Al12N2OSc36
A36B12C2D
[ "Al", "N", "O", "Sc" ]
[ 0.23529411764705882, 0.0392156862745098, 0.0196078431372549, 0.7058823529411765 ]
[ 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 7, 7, 8 ]
51
4
0
[ 0, 0, 0 ]
[ "ocp10k_30595", "ocp10k_55538", "ocp100k_145538", "ocp100k_120595", "ocp_all_480923", "ocp_all_505866" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008416744893192002672165
1008416744893192002672165930022955268124179058497195636099408949387568400445909592606765060714921415690646795379763838037959132947650157465666813442297159
2025-04-16T17:14:02
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-1.660727
[]
[]
null
null
null
null
null
null
null
null
null
CO_6472729216105818445309357
6472729216105818445309357990457954389482260377370425957010803836922322973290115298482294373699507072348691466617941485782100407045323491933770882391174882
11160974972025700664982221235277418282770768817090127610655978133904562806065140252077133130973686403372299781930907598140907258498389082993056599828630972
[ [ 12.866060256958008, 0, 5.966827392578125 ], [ 5.572947025299072, 10.297256469726562, 0.9887392520904541 ], [ 0, 0, 51.987945556640625 ] ]
[ [ 8.829813957214355, 5.448261260986328, 35.74875259399414 ], [ 12.861648559570312, 3.3888099193573, 34.47187423706055 ], [ 4.027422904968262, 1.3293585777282715, 27.228164672851562 ], [ 13.63220500946045, 9.567163467407227, 26.940025329589844 ], [ 4.797979354858398, 7.507712364196777, 19.696317672729492 ], [ 4.806802272796631, 0.7300928235054016, 30.655651092529297 ], [ 14.41158390045166, 8.96789836883545, 30.367509841918945 ], [ 5.577358245849609, 6.908446788787842, 23.123802185058594 ], [ 9.609192848205566, 4.848995685577393, 21.846923828125 ], [ 13.641027450561523, 2.789544105529785, 37.899356842041016 ], [ 5.852494716644287, 4.1103925704956055, 28.505483627319336 ], [ 9.884328842163086, 2.050940990447998, 27.228605270385742 ], [ 6.623050689697266, 10.28874683380127, 20.973636627197266 ], [ 10.654885292053223, 8.229294776916504, 37.02606964111328 ], [ 14.68671989440918, 6.169843673706055, 35.74919128417969 ], [ 7.784121513366699, 2.0679616928100586, 20.569604873657227 ], [ 11.815956115722656, 0.008510271087288857, 36.622039794921875 ], [ 8.554677963256836, 8.246315956115723, 30.3670711517334 ], [ 12.586512565612793, 6.186864376068115, 29.090190887451172 ], [ 3.752286911010742, 4.127412796020508, 21.84648323059082 ], [ 9.604781150817871, 8.237805366516113, 33.696571350097656 ], [ 13.636615753173828, 6.178353786468506, 32.41969299316406 ], [ 4.8023905754089355, 4.118902683258057, 25.175983428955078 ], [ 8.83422565460205, 2.0594513416290283, 23.899105072021484 ], [ 0, 0, 33.984710693359375 ], [ 8.444536209106445, 2.359084129333496, 30.850019454956055 ], [ 12.476369857788086, 0.29963287711143494, 29.573139190673828 ], [ 9.215091705322266, 8.53743839263916, 23.31817054748535 ], [ 13.246926307678223, 6.477986812591553, 39.37060546875 ], [ 4.41270112991333, 4.4185357093811035, 32.12689971923828 ], [ 9.223915100097656, 1.759818434715271, 34.277503967285156 ], [ 5.962636470794678, 9.997623443603516, 28.022537231445312 ], [ 9.994471549987793, 7.938172340393066, 26.745656967163086 ], [ 14.026305198669434, 5.878721237182617, 25.46877670288086 ], [ 5.192080497741699, 3.819269895553589, 35.554386138916016 ], [ 10.269607543945312, 5.14011812210083, 32.12733840942383 ], [ 14.30144214630127, 3.0806667804718018, 30.8504581451416 ], [ 5.467216491699219, 1.0212154388427734, 23.60675048828125 ], [ 15.07199764251709, 9.259020805358887, 23.31861114501953 ], [ 6.2377729415893555, 7.199569225311279, 33.40421676635742 ], [ 12.971790313720703, 9.276041030883789, 33.98892593383789 ], [ 4.1375651359558105, 7.21658992767334, 26.74521827697754 ], [ 8.16939926147461, 5.157138824462891, 25.468338012695312 ], [ 12.201233863830566, 3.097687244415283, 24.191457748413086 ], [ 3.367008924484253, 1.0382359027862549, 34.27706527709961 ], [ 9.219503402709961, 5.148628234863281, 28.79783821105957 ], [ 13.251338005065918, 3.089176893234253, 27.520957946777344 ], [ 4.417112827301025, 1.0297256708145142, 20.277250289916992 ], [ 14.021894454956055, 9.267531394958496, 37.318424224853516 ], [ 5.187668800354004, 7.208079814910889, 30.074716567993164 ], [ 6.894602298736572, 2.204927682876587, 26.204633712768555 ], [ 10.926436424255371, 0.14547623693943024, 24.92775535583496 ], [ 7.665158271789551, 8.383281707763672, 36.00210189819336 ], [ 11.696992874145508, 6.3238301277160645, 34.725223541259766 ], [ 2.8627676963806152, 4.264379024505615, 27.48151397705078 ], [ 10.773848533630371, 1.9139751195907593, 38.922889709472656 ], [ 7.512570381164551, 10.151780128479004, 32.66792297363281 ], [ 11.544404983520508, 8.092329025268555, 31.391040802001953 ], [ 15.576239585876465, 6.0328779220581055, 30.11416244506836 ], [ 6.742013931274414, 3.973426342010498, 22.870454788208008 ], [ 7.030402183532715, 1.0960720777511597, 28.4218807220459 ], [ 16.635183334350586, 9.333877563476562, 28.133739471435547 ], [ 7.800958156585693, 7.274425983428955, 20.890033721923828 ], [ 11.832793235778809, 5.214974880218506, 36.942466735839844 ], [ 2.998567581176758, 3.1555235385894775, 29.698760986328125 ], [ 10.63804817199707, 3.0228304862976074, 36.70564270019531 ], [ 1.8038232326507568, 0.9633792042732239, 29.46193504333496 ], [ 11.408604621887207, 9.201184272766113, 29.173795700073242 ], [ 15.440439224243164, 7.141733169555664, 27.896915435791016 ], [ 6.6062140464782715, 5.082282066345215, 20.653207778930664 ], [ 7.279880046844482, 5.29410457611084, 31.103368759155273 ], [ 11.311715126037598, 3.2346532344818115, 29.826488494873047 ], [ 2.477489471435547, 1.1752018928527832, 22.582780838012695 ], [ 12.082270622253418, 9.413006782531738, 22.294639587402344 ], [ 16.114105224609375, 7.353556156158447, 38.347076416015625 ], [ 6.356735706329346, 0.8842494487762451, 35.3010368347168 ], [ 15.961517333984375, 9.122055053710938, 35.01289367675781 ], [ 7.127292156219482, 7.06260347366333, 27.769187927246094 ], [ 11.159126281738281, 5.003151893615723, 26.492307662963867 ], [ 2.3249013423919678, 2.9437007904052734, 19.248600006103516 ], [ 7.415680408477783, 4.185249328613281, 33.320613861083984 ], [ 11.447514533996582, 2.125797748565674, 32.04373550415039 ], [ 2.6132893562316895, 0.06634645909070969, 24.80002784729004 ], [ 12.218070983886719, 8.30415153503418, 24.511886596679688 ], [ 3.383845567703247, 6.2447004318237305, 34.59749221801758 ], [ 6.220935821533203, 1.9931049346923828, 33.08378982543945 ], [ 15.825716972351074, 10.230910301208496, 32.795650482177734 ], [ 6.99149227142334, 8.171459197998047, 25.55194091796875 ], [ 11.023326873779297, 6.1120076179504395, 24.275062561035156 ], [ 15.055161476135254, 4.052556037902832, 40.32749557495117 ], [ 14.873757362365723, 8.002598762512207, 39.85460662841797 ], [ 14.771459579467773, 9.020928382873535, 40.97841262817383 ], [ 14.721304893493652, 8.51137638092041, 41.91795349121094 ], [ 13.88914966583252, 9.611461639404297, 40.845367431640625 ], [ 15.631915092468262, 9.656757354736328, 40.96296691894531 ] ]
[ true, true, true ]
C2H3As40Na50
As40C2H3Na50
A50B40C3D2
[ "As", "C", "H", "Na" ]
[ 0.42105263157894735, 0.021052631578947368, 0.031578947368421054, 0.5263157894736842 ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 6, 6, 1, 1, 1 ]
95
4
0
[ 0, 0, 0 ]
[ "ocp10k_22106", "ocp10k_47049", "ocp100k_137049", "ocp100k_112106", "ocp_all_497377", "ocp_all_472434" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008583021995386695052184
10085830219953866950521847210034235625693279211103812840491098687384764670030244911650870705826977199499640342110439053020180746268650556610635368365852707
2025-04-16T18:03:13
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.28023
[]
[]
null
null
null
null
null
null
null
null
null
CO_7742629224529548008726561
7742629224529548008726561985220251425445623640854829717507762195308434172187944320341537128575596822639817892083096107522492631625522183701614319314201899
9792182141069264875801002933282909480939323675052897877457796746478595408894574131157484796649019223060452680458029966150017811043015325754425219194933284
[ [ 9.735032081604004, 0, 0 ], [ 0, 13.767414093017578, 0 ], [ 0, 0, 38.940128326416016 ] ]
[ [ 2.433758020401001, 1.7209267616271973, 23.12070083618164 ], [ 2.433758020401001, 1.7209267616271973, 18.253185272216797 ], [ 2.433758020401001, 5.162780284881592, 23.12070083618164 ], [ 2.433758020401001, 5.162780284881592, 18.253185272216797 ], [ 4.867516040802002, 5.162780284881592, 15.819426536560059 ], [ 0, 5.162780284881592, 20.68694305419922 ], [ 4.867516040802002, 1.7209267616271973, 15.819426536560059 ], [ 0, 1.7209267616271973, 20.68694305419922 ], [ 2.433758020401001, 8.604633331298828, 23.12070083618164 ], [ 2.433758020401001, 8.604633331298828, 18.253185272216797 ], [ 2.433758020401001, 12.046486854553223, 23.12070083618164 ], [ 2.433758020401001, 12.046486854553223, 18.253185272216797 ], [ 4.867516040802002, 12.046486854553223, 15.819426536560059 ], [ 0, 12.046486854553223, 20.68694305419922 ], [ 4.867516040802002, 8.604633331298828, 15.819426536560059 ], [ 0, 8.604633331298828, 20.68694305419922 ], [ 7.301273822784424, 1.7209267616271973, 23.12070083618164 ], [ 7.301273822784424, 1.7209267616271973, 18.253185272216797 ], [ 7.301273822784424, 5.162780284881592, 23.12070083618164 ], [ 7.301273822784424, 5.162780284881592, 18.253185272216797 ], [ 0, 5.162780284881592, 15.819426536560059 ], [ 4.867516040802002, 5.162780284881592, 20.68694305419922 ], [ 0, 1.7209267616271973, 15.819426536560059 ], [ 4.867516040802002, 1.7209267616271973, 20.68694305419922 ], [ 7.301273822784424, 8.604633331298828, 23.12070083618164 ], [ 7.301273822784424, 8.604633331298828, 18.253185272216797 ], [ 7.301273822784424, 12.046486854553223, 23.12070083618164 ], [ 7.301273822784424, 12.046486854553223, 18.253185272216797 ], [ 0, 12.046486854553223, 15.819426536560059 ], [ 4.867516040802002, 12.046486854553223, 20.68694305419922 ], [ 0, 8.604633331298828, 15.819426536560059 ], [ 4.867516040802002, 8.604633331298828, 20.68694305419922 ], [ 4.867516040802002, 0, 18.253185272216797 ], [ 4.867516040802002, 0, 23.12070083618164 ], [ 2.433758020401001, 3.4418535232543945, 15.819426536560059 ], [ 2.433758020401001, 3.4418535232543945, 20.68694305419922 ], [ 4.867516040802002, 6.883707046508789, 18.253185272216797 ], [ 4.867516040802002, 6.883707046508789, 23.12070083618164 ], [ 2.433758020401001, 10.325560569763184, 15.819426536560059 ], [ 2.433758020401001, 10.325560569763184, 20.68694305419922 ], [ 0, 0, 18.253185272216797 ], [ 0, 0, 23.12070083618164 ], [ 7.301273822784424, 3.4418535232543945, 15.819426536560059 ], [ 7.301273822784424, 3.4418535232543945, 20.68694305419922 ], [ 0, 6.883707046508789, 18.253185272216797 ], [ 0, 6.883707046508789, 23.12070083618164 ], [ 7.301273822784424, 10.325560569763184, 15.819426536560059 ], [ 7.301273822784424, 10.325560569763184, 20.68694305419922 ], [ 4.867516040802002, 3.4418535232543945, 18.253185272216797 ], [ 4.867516040802002, 3.4418535232543945, 23.12070083618164 ], [ 2.433758020401001, 0, 15.819426536560059 ], [ 2.433758020401001, 6.883707046508789, 20.68694305419922 ], [ 4.867516040802002, 10.325560569763184, 18.253185272216797 ], [ 4.867516040802002, 10.325560569763184, 23.12070083618164 ], [ 2.433758020401001, 6.883707046508789, 15.819426536560059 ], [ 2.433758020401001, 0, 20.68694305419922 ], [ 0, 3.4418535232543945, 18.253185272216797 ], [ 0, 3.4418535232543945, 23.12070083618164 ], [ 7.301273822784424, 0, 15.819426536560059 ], [ 7.301273822784424, 6.883707046508789, 20.68694305419922 ], [ 0, 10.325560569763184, 18.253185272216797 ], [ 0, 10.325560569763184, 23.12070083618164 ], [ 7.301273822784424, 6.883707046508789, 15.819426536560059 ], [ 7.301273822784424, 0, 20.68694305419922 ], [ 2.433758020401001, 3.4418535232543945, 23.4894962310791 ] ]
[ true, true, true ]
HAg32In16Sc16
Ag32HIn16Sc16
A32B16C16D
[ "Ag", "H", "In", "Sc" ]
[ 0.49230769230769234, 0.015384615384615385, 0.24615384615384617, 0.24615384615384617 ]
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 1 ]
65
4
0
[ 0, 0, 0 ]
[ "ocp10k_14098", "ocp10k_39041", "ocp100k_104098", "ocp100k_129041", "ocp_all_489369", "ocp_all_464426" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008520340172770189079777
10085203401727701890797774742555561782945812076980473877473078758478546304291200242729657949917762433367797506066445900038100983671815649065154029932522077
2025-04-16T18:43:44
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
0.724111
[]
[]
null
null
null
null
null
null
null
null
null
CO_5195664485913277144740330
5195664485913277144740330502114989540861703824345714357725301557899517242088301121192078732791002753404077549234774930241031858762333730731038374831076504
2116008572430629636374632838184805227157961595369115315805809442742467193621567091520802934307174485570858577395403357046303082195703321875287950395613066
[ [ 9.38047981262207, 0, -1.062522053718567 ], [ -2.9233994483947754, 9.648100852966309, 0.7603604197502136 ], [ 0, 0, 33.523284912109375 ] ]
[ [ 1.6287511587142944, 4.501457691192627, 16.06902313232422 ], [ 4.398426055908203, 4.0494704246521, 14.569990158081055 ], [ -0.8485836982727051, 3.9886345863342285, 14.139693260192871 ], [ 4.709576606750488, 7.474902629852295, 13.632536888122559 ], [ 8.220745086669922, 0.5632022619247437, 14.014623641967773 ], [ 1.3364112377166748, 5.4662675857543945, 19.497386932373047 ], [ 4.106086254119873, 5.014280796051025, 17.998353958129883 ], [ -1.1409236192703247, 4.953444480895996, 17.568058013916016 ], [ 4.417236804962158, 8.439712524414062, 17.060901641845703 ], [ 7.928405284881592, 1.5280122756958008, 17.4429874420166 ], [ 1.0440711975097656, 6.431077480316162, 22.925752639770508 ], [ 3.8137459754943848, 5.979090690612793, 21.42671775817871 ], [ -1.4332636594772339, 5.918254375457764, 20.996421813964844 ], [ 4.12489652633667, 9.404522895812988, 20.48926544189453 ], [ 7.636065483093262, 2.4928224086761475, 20.87135124206543 ], [ 0.9250710606575012, 2.275324583053589, 14.773093223571777 ], [ 2.6247711181640625, 5.762780666351318, 13.936589241027832 ], [ -0.3624724745750427, 6.196618556976318, 15.422178268432617 ], [ 3.9123146533966064, 1.8414866924285889, 13.287505149841309 ], [ -2.378994941711426, 8.683954238891602, 14.550241470336914 ], [ 3.0054376125335693, 9.002251625061035, 14.919801712036133 ], [ 6.9864020347595215, 2.888956069946289, 15.117260932922363 ], [ 5.943919658660889, 5.149148941040039, 12.529899597167969 ], [ 0.6327311396598816, 3.2401344776153564, 18.201457977294922 ], [ 2.3324313163757324, 6.727590560913086, 17.364953994750977 ], [ -0.6548124551773071, 7.161428451538086, 18.850542068481445 ], [ 3.6199748516082764, 2.8062968254089355, 16.715869903564453 ], [ 0.2520647644996643, 0.0006634033634327352, 17.218244552612305 ], [ 5.6364970207214355, 0.31896138191223145, 17.587804794311523 ], [ 6.694062232971191, 3.8537659645080566, 18.545625686645508 ], [ 5.651579856872559, 6.113959312438965, 15.958264350891113 ], [ 0.3403911590576172, 4.204944610595703, 21.62982177734375 ], [ 2.0400912761688232, 7.6924004554748535, 20.793317794799805 ], [ -0.9471523761749268, 8.126238822937012, 22.278905868530273 ], [ 3.327634811401367, 3.771106719970703, 20.14423370361328 ], [ -0.040275197476148605, 0.965473473072052, 20.646610260009766 ], [ 5.3441572189331055, 1.2837713956832886, 21.016170501708984 ], [ 6.401721954345703, 4.818575859069824, 21.973989486694336 ], [ 5.3592400550842285, 7.078769207000732, 19.386629104614258 ], [ 0.16705137491226196, 9.325508117675781, 16.449203491210938 ], [ 2.7981109619140625, 0.6422173976898193, 19.11720848083496 ], [ 2.5057709217071533, 1.6070274114608765, 22.54557228088379 ], [ -0.1762280911207199, 5.3888936042785645, 23.593236923217773 ], [ -0.18210862576961517, 3.722100019454956, 23.38237190246582 ], [ -0.20609158277511597, 4.616368293762207, 23.00739288330078 ] ]
[ true, true, true ]
H2Nb15OSe24Sr3
H2Nb15OSe24Sr3
A24B15C3D2E
[ "H", "Nb", "O", "Se", "Sr" ]
[ 0.044444444444444446, 0.3333333333333333, 0.022222222222222223, 0.5333333333333333, 0.06666666666666667 ]
[ 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 38, 38, 38, 1, 1, 8 ]
45
5
0
[ 0, 0, 0 ]
[ "ocp10k_27264", "ocp10k_52207", "ocp100k_142207", "ocp100k_117264", "ocp_all_502535", "ocp_all_477592" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008552377357259357840216
100855237735725935784021647085490864177211150129731892748750661115496754567173460312273994326068854162081693666671093297684401595741378475707657028335951
2025-04-16T20:51:28
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-1.1431
[]
[]
null
null
null
null
null
null
null
null
null
CO_2017678428221990735455896
2017678428221990735455896080618672516567749908834244156069185638910989736495777395395133631211294443211191380821650613845094786416240197197611729631487602
4969470634425045683797942073372268368640516846008766145287303368159049334642571808681124703683241486894993730167791964862400920294898591898126896601551595
[ [ 10.54964828491211, 0, 0 ], [ 5.274824142456055, 9.136263847351074, 4.290134429931641 ], [ 0, 0, 34.321075439453125 ] ]
[ [ 5.274824142456055, 3.0454211235046387, 15.551736831665039 ], [ 7.91223669052124, 7.613553047180176, 19.84187126159668 ], [ 2.6374123096466064, 1.5227106809616089, 17.69680404663086 ], [ 5.274824619293213, 6.0908427238464355, 17.69680404663086 ], [ 5.274824142456055, 3.0454211235046387, 19.84187126159668 ], [ 7.91223669052124, 7.613553047180176, 24.13200569152832 ], [ 2.6374123096466064, 1.5227106809616089, 21.9869384765625 ], [ 5.274824619293213, 6.0908427238464355, 21.9869384765625 ], [ 10.54964828491211, 3.0454211235046387, 15.551736831665039 ], [ 13.187060356140137, 7.613553047180176, 19.84187126159668 ], [ 7.91223669052124, 1.5227106809616089, 17.69680404663086 ], [ 10.54964828491211, 6.0908427238464355, 17.69680404663086 ], [ 10.54964828491211, 3.0454211235046387, 19.84187126159668 ], [ 13.187060356140137, 7.613553047180176, 24.13200569152832 ], [ 7.91223669052124, 1.5227106809616089, 21.9869384765625 ], [ 10.54964828491211, 6.0908427238464355, 21.9869384765625 ], [ 3.949531078338623, 3.810579776763916, 17.69680404663086 ], [ 6.58694314956665, 8.378711700439453, 17.69680404663086 ], [ 5.274824619293213, 1.5151042938232422, 17.69680404663086 ], [ 7.91223669052124, 6.083236217498779, 17.69680404663086 ], [ 6.6001176834106445, 3.810579776763916, 17.69680404663086 ], [ 9.237529754638672, 8.378711700439453, 17.69680404663086 ], [ 3.962705373764038, 0.7575521469116211, 15.551737785339355 ], [ 6.6001176834106445, 5.325684070587158, 15.551737785339355 ], [ 2.6374120712280273, 3.053027629852295, 15.551737785339355 ], [ 5.274824142456055, 7.621159553527832, 19.84187126159668 ], [ 1.3121187686920166, 0.7575521469116211, 15.551737785339355 ], [ 3.949530839920044, 5.325684070587158, 15.551737785339355 ], [ 3.949531078338623, 3.810579776763916, 21.9869384765625 ], [ 6.58694314956665, 8.378711700439453, 21.9869384765625 ], [ 5.274824619293213, 1.5151042938232422, 21.9869384765625 ], [ 7.91223669052124, 6.083236217498779, 21.9869384765625 ], [ 6.6001176834106445, 3.810579776763916, 21.9869384765625 ], [ 9.237529754638672, 8.378711700439453, 21.9869384765625 ], [ 3.962705373764038, 0.7575521469116211, 19.84187126159668 ], [ 6.6001176834106445, 5.325684070587158, 19.84187126159668 ], [ 2.6374120712280273, 3.053027629852295, 19.84187126159668 ], [ 5.274824142456055, 7.621159553527832, 24.13200569152832 ], [ 1.3121187686920166, 0.7575521469116211, 19.84187126159668 ], [ 3.949530839920044, 5.325684070587158, 19.84187126159668 ], [ 9.224355697631836, 3.810579776763916, 17.69680404663086 ], [ 11.861767768859863, 8.378711700439453, 17.69680404663086 ], [ 10.54964828491211, 1.5151042938232422, 17.69680404663086 ], [ 13.187061309814453, 6.083236217498779, 17.69680404663086 ], [ 11.8749418258667, 3.810579776763916, 17.69680404663086 ], [ 14.512353897094727, 8.378711700439453, 17.69680404663086 ], [ 9.237529754638672, 0.7575521469116211, 15.551737785339355 ], [ 11.8749418258667, 5.325684070587158, 15.551737785339355 ], [ 7.912236213684082, 3.053027629852295, 15.551737785339355 ], [ 10.54964828491211, 7.621159553527832, 19.84187126159668 ], [ 6.58694314956665, 0.7575521469116211, 15.551737785339355 ], [ 9.224355697631836, 5.325684070587158, 15.551737785339355 ], [ 9.224355697631836, 3.810579776763916, 21.9869384765625 ], [ 11.861767768859863, 8.378711700439453, 21.9869384765625 ], [ 10.54964828491211, 1.5151042938232422, 21.9869384765625 ], [ 13.187061309814453, 6.083236217498779, 21.9869384765625 ], [ 11.8749418258667, 3.810579776763916, 21.9869384765625 ], [ 14.512353897094727, 8.378711700439453, 21.9869384765625 ], [ 9.237529754638672, 0.7575521469116211, 19.84187126159668 ], [ 11.8749418258667, 5.325684070587158, 19.84187126159668 ], [ 7.912236213684082, 3.053027629852295, 19.84187126159668 ], [ 10.54964828491211, 7.621159553527832, 24.13200569152832 ], [ 6.58694314956665, 0.7575521469116211, 19.84187126159668 ], [ 9.224355697631836, 5.325684070587158, 19.84187126159668 ], [ 7.817190170288086, 4.638784408569336, 23.480567932128906 ], [ 7.782260417938232, 5.116757869720459, 24.437238693237305 ], [ 6.937613487243652, 4.044426441192627, 23.346464157104492 ], [ 8.682806015014648, 4.012153625488281, 23.426307678222656 ] ]
[ true, true, true ]
CH3Al16Cu48
Al16CCu48H3
A48B16C3D
[ "Al", "C", "Cu", "H" ]
[ 0.23529411764705882, 0.014705882352941176, 0.7058823529411765, 0.04411764705882353 ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 6, 1, 1, 1 ]
68
4
0
[ 0, 0, 0 ]
[ "ocp10k_15388", "ocp10k_40331", "ocp100k_105388", "ocp100k_130331", "ocp_all_490659", "ocp_all_465716" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008560025311616016088281
10085600253116160160882819058947749808133845853216410154664672660874692840290212943273379581938974051122279038228823642054964659442811756587571905986739384
2025-04-16T16:07:22
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.416693
[]
[]
null
null
null
null
null
null
null
null
null
CO_3688364938076961201423885
3688364938076961201423885794208052246683200532879522722853747211536519233670647155158171737315775392934400455491497560608524017420888628564902849999121631
6598042468461905718705465621218135308464688279945704994135943465590020907635999742436235965203458395144965658281161108402367895372430613771654798497791439
[ [ 15.48519515991211, 0, 0 ], [ -3.8712987899780273, 13.903072357177734, -2.235095500946045 ], [ 0, 0, 31.291336059570312 ] ]
[ [ -1.6157631165679528e-18, 0.8501300811767578, 18.164539337158203 ], [ 1.6402464798312465e-16, 7.801666259765625, 18.164539337158203 ], [ 3.8712987899780273, 7.801666259765625, 15.929444313049316 ], [ 3.8712987899780273, 0.8501300811767578, 15.929443359375 ], [ 5.3002345520608996e-17, 4.325898170471191, 18.164539337158203 ], [ 5.3002345520608996e-17, 11.277434349060059, 18.164539337158203 ], [ 3.8712987899780273, 11.277434349060059, 15.929443359375 ], [ 3.8712987899780273, 4.325898170471191, 15.929444313049316 ], [ -1.6157631165679528e-18, 0.8501300811767578, 13.694348335266113 ], [ 1.6402464798312465e-16, 7.801666259765625, 13.694348335266113 ], [ 3.8712987899780273, 7.801666259765625, 11.459253311157227 ], [ 3.8712987899780273, 0.8501300811767578, 11.459253311157227 ], [ 5.3002345520608996e-17, 4.325898170471191, 13.694348335266113 ], [ 5.3002345520608996e-17, 11.277434349060059, 13.694348335266113 ], [ 3.8712987899780273, 11.277434349060059, 11.459253311157227 ], [ 3.8712987899780273, 4.325898170471191, 11.459253311157227 ], [ 7.742597579956055, 0.8501300811767578, 18.164539337158203 ], [ 7.742597579956055, 7.801666259765625, 18.164539337158203 ], [ 11.613896369934082, 7.801666259765625, 15.929444313049316 ], [ 11.613896369934082, 0.8501300811767578, 15.929443359375 ], [ 7.742597579956055, 4.325898170471191, 18.164539337158203 ], [ 7.742597579956055, 11.277434349060059, 18.164539337158203 ], [ 11.613896369934082, 11.277434349060059, 15.929443359375 ], [ 11.613896369934082, 4.325898170471191, 15.929444313049316 ], [ 7.742597579956055, 0.8501300811767578, 13.694348335266113 ], [ 7.742597579956055, 7.801666259765625, 13.694348335266113 ], [ 11.613896369934082, 7.801666259765625, 11.459253311157227 ], [ 11.613896369934082, 0.8501300811767578, 11.459253311157227 ], [ 7.742597579956055, 4.325898170471191, 13.694348335266113 ], [ 7.742597579956055, 11.277434349060059, 13.694348335266113 ], [ 11.613896369934082, 11.277434349060059, 11.459253311157227 ], [ 11.613896369934082, 4.325898170471191, 11.459253311157227 ], [ 1.2904329299926758, 2.0340576171875, 15.929443359375 ], [ 1.2904329299926758, 8.985593795776367, 15.929444313049316 ], [ 5.161731719970703, 8.985593795776367, 18.164539337158203 ], [ 5.161731719970703, 2.0340576171875, 18.164539337158203 ], [ -1.2904329299926758, 5.509825706481934, 15.929444313049316 ], [ -1.2904329299926758, 12.4613618850708, 15.929443359375 ], [ 2.5808658599853516, 12.4613618850708, 18.164539337158203 ], [ 2.5808658599853516, 5.509825706481934, 18.164539337158203 ], [ 1.2904329299926758, 2.0340576171875, 11.459253311157227 ], [ 1.2904329299926758, 8.985593795776367, 11.459253311157227 ], [ 5.161731719970703, 8.985593795776367, 13.694348335266113 ], [ 5.161731719970703, 2.0340576171875, 13.694348335266113 ], [ -1.2904329299926758, 5.509825706481934, 11.459253311157227 ], [ -1.2904329299926758, 12.4613618850708, 11.459253311157227 ], [ 2.5808658599853516, 12.4613618850708, 13.694348335266113 ], [ 2.5808658599853516, 5.509825706481934, 13.694348335266113 ], [ 9.03303050994873, 2.0340576171875, 15.929443359375 ], [ 9.03303050994873, 8.985593795776367, 15.929444313049316 ], [ 12.904329299926758, 8.985593795776367, 18.164539337158203 ], [ 12.904329299926758, 2.0340576171875, 18.164539337158203 ], [ 6.452164649963379, 5.509825706481934, 15.929444313049316 ], [ 6.452164649963379, 12.4613618850708, 15.929443359375 ], [ 10.323463439941406, 12.4613618850708, 18.164539337158203 ], [ 10.323463439941406, 5.509825706481934, 18.164539337158203 ], [ 9.03303050994873, 2.0340576171875, 11.459253311157227 ], [ 9.03303050994873, 8.985593795776367, 11.459253311157227 ], [ 12.904329299926758, 8.985593795776367, 13.694348335266113 ], [ 12.904329299926758, 2.0340576171875, 13.694348335266113 ], [ 6.452164649963379, 5.509825706481934, 11.459253311157227 ], [ 6.452164649963379, 12.4613618850708, 11.459253311157227 ], [ 10.323463439941406, 12.4613618850708, 13.694348335266113 ], [ 10.323463439941406, 5.509825706481934, 13.694348335266113 ], [ 1.2904329299926758, 6.192572116851807, 15.929444313049316 ], [ 1.2904329299926758, 13.144107818603516, 15.929443359375 ], [ -2.5808658599853516, 13.144107818603516, 13.694348335266113 ], [ 5.161731719970703, 6.192572116851807, 18.164539337158203 ], [ 6.452164649963379, 2.716803789138794, 15.929444313049316 ], [ -1.2904330492019653, 9.668339729309082, 15.929443359375 ], [ 2.5808658599853516, 9.668339729309082, 18.164539337158203 ], [ 2.5808658599853516, 2.716803789138794, 18.164539337158203 ], [ 1.2904329299926758, 6.192572116851807, 11.459253311157227 ], [ 1.2904329299926758, 13.144107818603516, 11.459253311157227 ], [ -2.5808658599853516, 13.144107818603516, 9.224157333374023 ], [ 5.161731719970703, 6.192572116851807, 13.694348335266113 ], [ 6.452164649963379, 2.716803789138794, 11.459253311157227 ], [ -1.2904330492019653, 9.668339729309082, 11.459253311157227 ], [ 2.5808658599853516, 9.668339729309082, 13.694348335266113 ], [ 2.5808658599853516, 2.716803789138794, 13.694348335266113 ], [ 9.03303050994873, 6.192572116851807, 15.929444313049316 ], [ 9.03303050994873, 13.144107818603516, 15.929443359375 ], [ 5.161731719970703, 13.144107818603516, 13.694348335266113 ], [ 12.904329299926758, 6.192572116851807, 18.164539337158203 ], [ 14.194762229919434, 2.716803789138794, 15.929444313049316 ], [ 6.452164649963379, 9.668339729309082, 15.929443359375 ], [ 10.323463439941406, 9.668339729309082, 18.164539337158203 ], [ 10.323463439941406, 2.716803789138794, 18.164539337158203 ], [ 9.03303050994873, 6.192572116851807, 11.459253311157227 ], [ 9.03303050994873, 13.144107818603516, 11.459253311157227 ], [ 5.161731719970703, 13.144107818603516, 9.224157333374023 ], [ 12.904329299926758, 6.192572116851807, 13.694348335266113 ], [ 14.194762229919434, 2.716803789138794, 11.459253311157227 ], [ 6.452164649963379, 9.668339729309082, 11.459253311157227 ], [ 10.323463439941406, 9.668339729309082, 13.694348335266113 ], [ 10.323463439941406, 2.716803789138794, 13.694348335266113 ], [ -0.092559814453125, 6.063782215118408, 19.69367218017578 ], [ 1.1523191928863525, 6.063782215118408, 19.173982620239258 ], [ 1.9632561206817627, 6.063782215118408, 19.792675018310547 ] ]
[ true, true, true ]
HCu32N2Sc32Sn32
Cu32HN2Sc32Sn32
A32B32C32D2E
[ "Cu", "H", "N", "Sc", "Sn" ]
[ 0.32323232323232326, 0.010101010101010102, 0.020202020202020204, 0.32323232323232326, 0.32323232323232326 ]
[ 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 7, 7, 1 ]
99
5
0
[ 0, 0, 0 ]
[ "ocp10k_3284", "ocp100k_3284", "ocp_all_3284" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008608901684311490296974
10086089016843114902969741329536912170455004789747900332753563799877743662206460677581472150890156934338416481635814928864141721634981203634961561692290899
2025-04-16T20:20:36
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-4.644494
[]
[]
null
null
null
null
null
null
null
null
null
CO_1339767176947500543140407
13397671769475005431404073867144698524751363462515475677223708084726643039596798618572363458613391873967341246630680996459516641399591494633594337990613781
9625622259988604646318528474676423314403064983608375532055002905243791861745218983823782928583362642187737983250454578344887527604860482596848772024874407
[ [ 8.310843467712402, 0, -4.798267364501953 ], [ 0, 29.200714111328125, 0 ], [ 0, 0, 35.187294006347656 ] ]
[ [ 0, 3.377342462539673, 13.802423477172852 ], [ 1.8468539714813232, 10.132125854492188, 13.802423477172852 ], [ 0, 3.377342462539673, 17.00126838684082 ], [ 1.8468539714813232, 10.132125854492188, 17.00126838684082 ], [ 0, 3.377342462539673, 20.20011329650879 ], [ 1.8468539714813232, 10.132125854492188, 20.20011329650879 ], [ 2.7702810764312744, 3.377342462539673, 12.203001022338867 ], [ 4.617135047912598, 10.132125854492188, 12.203001022338867 ], [ 2.7702810764312744, 3.377342462539673, 15.401845932006836 ], [ 4.617135047912598, 10.132125854492188, 15.401845932006836 ], [ 2.7702810764312744, 3.377342462539673, 18.600690841674805 ], [ 4.617135047912598, 10.132125854492188, 18.600690841674805 ], [ 5.540562152862549, 3.377342462539673, 10.603578567504883 ], [ 7.387415885925293, 10.132125854492188, 10.603578567504883 ], [ 5.540562152862549, 3.377342462539673, 13.802423477172852 ], [ 7.387415885925293, 10.132125854492188, 13.802423477172852 ], [ 5.540562152862549, 3.377342462539673, 17.00126838684082 ], [ 7.387415885925293, 10.132125854492188, 17.00126838684082 ], [ 0, 16.88699722290039, 13.802423477172852 ], [ 0, 16.88699722290039, 17.00126838684082 ], [ 0, 16.88699722290039, 20.20011329650879 ], [ 2.7702810764312744, 16.88699722290039, 12.203001022338867 ], [ 2.7702810764312744, 16.88699722290039, 15.401845932006836 ], [ 2.7702810764312744, 16.88699722290039, 18.600690841674805 ], [ 5.540562152862549, 16.88699722290039, 10.603578567504883 ], [ 5.540562152862549, 16.88699722290039, 13.802423477172852 ], [ 5.540562152862549, 16.88699722290039, 17.00126838684082 ], [ 0, 11.704577445983887, 13.802423477172852 ], [ 1.8468539714813232, 1.8037824630737305, 13.802423477172852 ], [ 1.8468539714813232, 15.30786418914795, 13.802423477172852 ], [ 1.8468539714813232, 4.950033187866211, 13.802423477172852 ], [ 1.8468539714813232, 18.466930389404297, 13.802423477172852 ], [ 0, 8.559536933898926, 13.802423477172852 ], [ 0, 11.704577445983887, 17.00126838684082 ], [ 1.8468539714813232, 1.8037824630737305, 17.00126838684082 ], [ 1.8468539714813232, 15.30786418914795, 17.00126838684082 ], [ 1.8468539714813232, 4.950033187866211, 17.00126838684082 ], [ 1.8468539714813232, 18.466930389404297, 17.00126838684082 ], [ 0, 8.559536933898926, 17.00126838684082 ], [ 0, 11.704577445983887, 20.20011329650879 ], [ 1.8468539714813232, 1.8037824630737305, 20.20011329650879 ], [ 1.8468539714813232, 15.30786418914795, 20.20011329650879 ], [ 1.8468539714813232, 4.950033187866211, 20.20011329650879 ], [ 1.8468539714813232, 18.466930389404297, 20.20011329650879 ], [ 0, 8.559536933898926, 20.20011329650879 ], [ 2.7702810764312744, 11.704577445983887, 12.203001022338867 ], [ 4.617135047912598, 1.8037824630737305, 12.203001022338867 ], [ 4.617135047912598, 15.30786418914795, 12.203001022338867 ], [ 4.617135047912598, 4.950033187866211, 12.203001022338867 ], [ 4.617135047912598, 18.466930389404297, 12.203001022338867 ], [ 2.7702810764312744, 8.559536933898926, 12.203001022338867 ], [ 2.7702810764312744, 11.704577445983887, 15.401845932006836 ], [ 4.617135047912598, 1.8037824630737305, 15.401845932006836 ], [ 4.617135047912598, 15.30786418914795, 15.401845932006836 ], [ 4.617135047912598, 4.950033187866211, 15.401845932006836 ], [ 4.617135047912598, 18.466930389404297, 15.401845932006836 ], [ 2.7702810764312744, 8.559536933898926, 15.401845932006836 ], [ 2.7702810764312744, 11.704577445983887, 18.600690841674805 ], [ 4.617135047912598, 1.8037824630737305, 18.600690841674805 ], [ 4.617135047912598, 15.30786418914795, 18.600690841674805 ], [ 4.617135047912598, 4.950033187866211, 18.600690841674805 ], [ 4.617135047912598, 18.466930389404297, 18.600690841674805 ], [ 2.7702810764312744, 8.559536933898926, 18.600690841674805 ], [ 5.540562152862549, 11.704577445983887, 10.603578567504883 ], [ 7.387415885925293, 1.8037824630737305, 10.603578567504883 ], [ 7.387415885925293, 15.30786418914795, 10.603578567504883 ], [ 7.387415885925293, 4.950033187866211, 10.603578567504883 ], [ 7.387415885925293, 18.466930389404297, 10.603578567504883 ], [ 5.540562152862549, 8.559536933898926, 10.603578567504883 ], [ 5.540562152862549, 11.704577445983887, 13.802423477172852 ], [ 7.387415885925293, 1.8037824630737305, 13.802423477172852 ], [ 7.387415885925293, 15.30786418914795, 13.802423477172852 ], [ 7.387415885925293, 4.950033187866211, 13.802423477172852 ], [ 7.387415885925293, 18.466930389404297, 13.802423477172852 ], [ 5.540562152862549, 8.559536933898926, 13.802423477172852 ], [ 5.540562152862549, 11.704577445983887, 17.00126838684082 ], [ 7.387415885925293, 1.8037824630737305, 17.00126838684082 ], [ 7.387415885925293, 15.30786418914795, 17.00126838684082 ], [ 7.387415885925293, 4.950033187866211, 17.00126838684082 ], [ 7.387415885925293, 18.466930389404297, 17.00126838684082 ], [ 5.540562152862549, 8.559536933898926, 17.00126838684082 ], [ 6.404092788696289, 1.8275471925735474, 18.546585083007812 ], [ 6.634212017059326, 3.274237871170044, 18.95220947265625 ], [ 5.807642936706543, 1.3395354747772217, 19.28887176513672 ], [ 7.345938682556152, 1.3271733522415161, 18.460256576538086 ], [ 7.141630172729492, 3.304248094558716, 19.89376449584961 ], [ 5.692346096038818, 3.7745800018310547, 19.03849983215332 ], [ 7.230642318725586, 3.7622177600860596, 18.209884643554688 ] ]
[ true, true, true ]
C2H5Mo18S54W9
C2H5Mo18S54W9
A54B18C9D5E2
[ "C", "H", "Mo", "S", "W" ]
[ 0.022727272727272728, 0.056818181818181816, 0.20454545454545456, 0.6136363636363636, 0.10227272727272728 ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 74, 74, 74, 74, 74, 74, 74, 74, 74, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 6, 6, 1, 1, 1, 1, 1 ]
88
5
0
[ 0, 0, 0 ]
[ "ocp10k_13883", "ocp10k_38826", "ocp100k_103883", "ocp100k_128826", "ocp_all_489154", "ocp_all_464211" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008771905404731788152331
10087719054047317881523314554130737480217525319778521960418048138984358137989701537339884562560781629518138949930890960819413521333035880289540637230328904
2025-04-16T16:50:51
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.427934
[]
[]
null
null
null
null
null
null
null
null
null
CO_9791269054487485392621056
9791269054487485392621056289626018137979961010315180443079395496781788658805036952498705478011588740250692459416910279523890706257717988709805823059549470
6399829644958948269507598659242610354501420139163853468035558083931978736927092386896110829197635170522953521001261881387381577171359249246289309019054674
[ [ 13.36890983581543, 0, 6.999936103820801 ], [ 3.3422274589538574, 15.322550773620605, -2.0226714611053467 ], [ 0, 0, 45.27186584472656 ] ]
[ [ 5.732610702514648, 12.89562702178955, 15.131450653076172 ], [ 5.732610702514648, 5.23435115814209, 22.676761627197266 ], [ 2.390383005142212, 5.23435115814209, 17.15412139892578 ], [ 9.074837684631348, 12.89562702178955, 20.654088973999023 ], [ 7.6362996101379395, 10.088199615478516, 22.049728393554688 ], [ 0.9518444538116455, 2.426924228668213, 18.549760818481445 ], [ 4.294072151184082, 2.426924228668213, 24.07240104675293 ], [ 4.294072151184082, 10.088199615478516, 16.527090072631836 ], [ 7.403724193572998, 13.918837547302246, 17.892770767211914 ], [ 7.403724193572998, 6.257561683654785, 17.892770767211914 ], [ 4.061496734619141, 6.257561683654785, 19.915441513061523 ], [ 4.061496734619141, 13.918837547302246, 19.915441513061523 ], [ 5.965185642242432, 9.06498908996582, 19.288408279418945 ], [ 5.965185642242432, 1.403713583946228, 19.288408279418945 ], [ 2.622958183288574, 1.403713583946228, 21.311080932617188 ], [ 2.622958183288574, 9.06498908996582, 21.311080932617188 ], [ 5.732610702514648, 12.89562702178955, 22.676761627197266 ], [ 5.732610702514648, 5.23435115814209, 30.222070693969727 ], [ 2.390383005142212, 5.23435115814209, 24.699432373046875 ], [ 9.074837684631348, 12.89562702178955, 28.199399948120117 ], [ 7.6362996101379395, 10.088199615478516, 29.59503936767578 ], [ 0.9518444538116455, 2.426924228668213, 26.09507179260254 ], [ 4.294072151184082, 2.426924228668213, 31.61771011352539 ], [ 4.294072151184082, 10.088199615478516, 24.072399139404297 ], [ 7.403724193572998, 13.918837547302246, 25.438079833984375 ], [ 7.403724193572998, 6.257561683654785, 25.438079833984375 ], [ 4.061496734619141, 6.257561683654785, 27.460752487182617 ], [ 4.061496734619141, 13.918837547302246, 27.460752487182617 ], [ 5.965185642242432, 9.06498908996582, 26.83371925354004 ], [ 5.965185642242432, 1.403713583946228, 26.83371925354004 ], [ 2.622958183288574, 1.403713583946228, 28.85639190673828 ], [ 2.622958183288574, 9.06498908996582, 28.85638999938965 ], [ 12.417065620422363, 12.89562702178955, 18.631418228149414 ], [ 12.417065620422363, 5.23435115814209, 26.176729202270508 ], [ 9.074837684631348, 5.23435115814209, 20.654088973999023 ], [ 15.759292602539062, 12.89562702178955, 24.1540584564209 ], [ 14.320754051208496, 10.088199615478516, 25.54969596862793 ], [ 7.6362996101379395, 2.426924228668213, 22.049728393554688 ], [ 10.978527069091797, 2.426924228668213, 27.572368621826172 ], [ 10.978527069091797, 10.088199615478516, 20.027057647705078 ], [ 14.088179588317871, 13.918837547302246, 21.392738342285156 ], [ 14.088179588317871, 6.257561683654785, 21.392738342285156 ], [ 10.745951652526855, 6.257561683654785, 23.415409088134766 ], [ 10.745951652526855, 13.918837547302246, 23.415409088134766 ], [ 12.649641036987305, 9.06498908996582, 22.788375854492188 ], [ 12.649641036987305, 1.403713583946228, 22.78837776184082 ], [ 9.307413101196289, 1.403713583946228, 24.81104850769043 ], [ 9.307413101196289, 9.06498908996582, 24.81104850769043 ], [ 12.417065620422363, 12.89562702178955, 26.176729202270508 ], [ 12.417065620422363, 5.23435115814209, 33.72203826904297 ], [ 9.074837684631348, 5.23435115814209, 28.199399948120117 ], [ 15.759292602539062, 12.89562702178955, 31.699369430541992 ], [ 14.320754051208496, 10.088199615478516, 33.095008850097656 ], [ 7.6362996101379395, 2.426924228668213, 29.59503936767578 ], [ 10.978527069091797, 2.426924228668213, 35.117679595947266 ], [ 10.978527069091797, 10.088199615478516, 27.572368621826172 ], [ 14.088179588317871, 13.918837547302246, 28.93804931640625 ], [ 14.088179588317871, 6.257561683654785, 28.93804931640625 ], [ 10.745951652526855, 6.257561683654785, 30.96072006225586 ], [ 10.745951652526855, 13.918837547302246, 30.96072006225586 ], [ 12.649641036987305, 9.06498908996582, 30.33368682861328 ], [ 12.649641036987305, 1.403713583946228, 30.33368682861328 ], [ 9.307413101196289, 1.403713583946228, 32.35635757446289 ], [ 9.307413101196289, 9.06498908996582, 32.35635757446289 ], [ 6.708497047424316, 8.611615180969238, 16.743988037109375 ], [ 6.708497047424316, 0.950339674949646, 24.28929901123047 ], [ 3.36626935005188, 0.950339674949646, 18.766658782958984 ], [ 3.36626935005188, 8.611615180969238, 18.766658782958984 ], [ 8.331526756286621, 12.442253112792969, 23.198511123657227 ], [ 1.6470719575881958, 4.780977249145508, 19.698543548583984 ], [ 4.989299297332764, 4.780977249145508, 17.675870895385742 ], [ 4.989299297332764, 12.442253112792969, 17.675870895385742 ], [ 6.6604132652282715, 14.372211456298828, 20.437191009521484 ], [ 6.6604132652282715, 6.710935592651367, 20.437191009521484 ], [ 3.318185567855835, 6.710935592651367, 22.459861755371094 ], [ 3.318185567855835, 14.372211456298828, 14.914551734924316 ], [ 5.037383079528809, 10.541573524475098, 21.527978897094727 ], [ 5.037383079528809, 2.880298137664795, 21.527978897094727 ], [ 1.6951555013656616, 2.880298137664795, 16.005340576171875 ], [ 8.379610061645508, 10.541573524475098, 19.505308151245117 ], [ 6.708497047424316, 8.611615180969238, 24.28929901123047 ], [ 6.708497047424316, 0.950339674949646, 31.834609985351562 ], [ 3.36626935005188, 0.950339674949646, 26.311969757080078 ], [ 3.36626935005188, 8.611615180969238, 26.311969757080078 ], [ 8.331526756286621, 12.442253112792969, 30.74382209777832 ], [ 1.6470719575881958, 4.780977249145508, 27.243852615356445 ], [ 4.989299297332764, 4.780977249145508, 25.221181869506836 ], [ 4.989299297332764, 12.442253112792969, 25.221181869506836 ], [ 6.6604132652282715, 14.372211456298828, 27.982501983642578 ], [ 6.6604132652282715, 6.710935592651367, 27.982501983642578 ], [ 3.318185567855835, 6.710935592651367, 30.005172729492188 ], [ 3.318185567855835, 14.372211456298828, 22.459861755371094 ], [ 5.037383079528809, 10.541573524475098, 29.07328987121582 ], [ 5.037383079528809, 2.880298137664795, 29.07328987121582 ], [ 1.6951555013656616, 2.880298137664795, 23.55065155029297 ], [ 8.379610061645508, 10.541573524475098, 27.05061912536621 ], [ 13.392951965332031, 8.611615180969238, 20.243955612182617 ], [ 13.392951965332031, 0.950339674949646, 27.78926658630371 ], [ 10.050724029541016, 0.950339674949646, 22.26662826538086 ], [ 10.050724029541016, 8.611615180969238, 22.26662826538086 ], [ 15.015981674194336, 12.442253112792969, 26.69847869873047 ], [ 8.331526756286621, 4.780977249145508, 23.198511123657227 ], [ 11.673754692077637, 4.780977249145508, 21.175838470458984 ], [ 11.673754692077637, 12.442253112792969, 21.175838470458984 ], [ 13.344867706298828, 14.372211456298828, 23.937158584594727 ], [ 13.344867706298828, 6.710935592651367, 23.937158584594727 ], [ 10.002640724182129, 6.710935592651367, 25.959829330444336 ], [ 10.002640724182129, 14.372211456298828, 18.414520263671875 ], [ 11.721837997436523, 10.541573524475098, 25.02794647216797 ], [ 11.721837997436523, 2.880298137664795, 25.02794647216797 ], [ 8.379610061645508, 2.880298137664795, 19.505308151245117 ], [ 15.064065933227539, 10.541573524475098, 23.00527572631836 ], [ 13.392951965332031, 8.611615180969238, 27.78926658630371 ], [ 13.392951965332031, 0.950339674949646, 35.33457565307617 ], [ 10.050724029541016, 0.950339674949646, 29.811939239501953 ], [ 10.050724029541016, 8.611615180969238, 29.81193733215332 ], [ 15.015981674194336, 12.442253112792969, 34.24378967285156 ], [ 8.331526756286621, 4.780977249145508, 30.743820190429688 ], [ 11.673754692077637, 4.780977249145508, 28.721149444580078 ], [ 11.673754692077637, 12.442253112792969, 28.721149444580078 ], [ 13.344867706298828, 14.372211456298828, 31.48246955871582 ], [ 13.344867706298828, 6.710935592651367, 31.48246955871582 ], [ 10.002640724182129, 6.710935592651367, 33.50514221191406 ], [ 10.002640724182129, 14.372211456298828, 25.95983123779297 ], [ 11.721837997436523, 10.541573524475098, 32.57325744628906 ], [ 11.721837997436523, 2.880298137664795, 32.57325744628906 ], [ 8.379610061645508, 2.880298137664795, 27.05061912536621 ], [ 15.064065933227539, 10.541573524475098, 30.550586700439453 ], [ 6.331787109375, 11.961735725402832, 19.894174575805664 ], [ 6.331787109375, 4.300459861755371, 19.894174575805664 ], [ 2.9895596504211426, 4.300459861755371, 21.916845321655273 ], [ 2.9895596504211426, 11.961735725402832, 14.371535301208496 ], [ 8.002901077270508, 14.852728843688965, 22.655494689941406 ], [ 8.002901077270508, 7.191452980041504, 22.655494689941406 ], [ 4.66067361831665, 7.191452980041504, 17.132854461669922 ], [ 4.66067361831665, 14.852728843688965, 17.132856369018555 ], [ 5.36600923538208, 8.131097793579102, 22.070995330810547 ], [ 5.36600923538208, 0.46982234716415405, 22.070995330810547 ], [ 2.0237815380096436, 0.46982234716415405, 16.548355102539062 ], [ 2.0237815380096436, 8.131097793579102, 16.548355102539062 ], [ 7.03712272644043, 11.022090911865234, 17.287004470825195 ], [ 7.03712272644043, 3.3608152866363525, 24.83231544494629 ], [ 3.6948952674865723, 3.3608152866363525, 19.309675216674805 ], [ 3.6948952674865723, 11.022090911865234, 19.309675216674805 ], [ 6.331787109375, 11.961735725402832, 27.439485549926758 ], [ 6.331787109375, 4.300459861755371, 27.439485549926758 ], [ 2.9895596504211426, 4.300459861755371, 29.462156295776367 ], [ 2.9895596504211426, 11.961735725402832, 21.916847229003906 ], [ 8.002901077270508, 14.852728843688965, 30.2008056640625 ], [ 8.002901077270508, 7.191452980041504, 30.2008056640625 ], [ 4.66067361831665, 7.191452980041504, 24.678165435791016 ], [ 4.66067361831665, 14.852728843688965, 24.678165435791016 ], [ 5.36600923538208, 8.131097793579102, 29.61630630493164 ], [ 5.36600923538208, 0.46982234716415405, 29.61630630493164 ], [ 2.0237815380096436, 0.46982234716415405, 24.093666076660156 ], [ 2.0237815380096436, 8.131097793579102, 24.093666076660156 ], [ 7.03712272644043, 11.022090911865234, 24.83231544494629 ], [ 7.03712272644043, 3.3608152866363525, 32.37762451171875 ], [ 3.6948952674865723, 3.3608152866363525, 26.8549861907959 ], [ 3.6948952674865723, 11.022090911865234, 26.8549861907959 ], [ 13.016242027282715, 11.961735725402832, 23.394142150878906 ], [ 13.016242027282715, 4.300459861755371, 23.394142150878906 ], [ 9.674015045166016, 4.300459861755371, 25.41681480407715 ], [ 9.674015045166016, 11.961735725402832, 17.871503829956055 ], [ 14.687355995178223, 14.852728843688965, 26.15546226501465 ], [ 14.687355995178223, 7.191452980041504, 26.15546226501465 ], [ 11.345128059387207, 7.191452980041504, 20.632823944091797 ], [ 11.345128059387207, 14.852728843688965, 20.632823944091797 ], [ 12.050463676452637, 8.131097793579102, 25.57096290588379 ], [ 12.050463676452637, 0.46982234716415405, 25.57096290588379 ], [ 8.708236694335938, 0.46982234716415405, 20.048322677612305 ], [ 8.708236694335938, 8.131097793579102, 20.048322677612305 ], [ 13.721577644348145, 11.022090911865234, 20.786972045898438 ], [ 13.721577644348145, 3.3608152866363525, 28.33228302001953 ], [ 10.379350662231445, 3.3608152866363525, 22.809642791748047 ], [ 10.379350662231445, 11.022090911865234, 22.809642791748047 ], [ 13.016242027282715, 11.961735725402832, 30.939453125 ], [ 13.016242027282715, 4.300459861755371, 30.939453125 ], [ 9.674015045166016, 4.300459861755371, 32.96212387084961 ], [ 9.674015045166016, 11.961735725402832, 25.41681480407715 ], [ 14.687355995178223, 14.852728843688965, 33.700775146484375 ], [ 14.687355995178223, 7.191452980041504, 33.700775146484375 ], [ 11.345128059387207, 7.191452980041504, 28.17813491821289 ], [ 11.345128059387207, 14.852728843688965, 28.178133010864258 ], [ 12.050463676452637, 8.131097793579102, 33.11627197265625 ], [ 12.050463676452637, 0.46982234716415405, 33.11627197265625 ], [ 8.708236694335938, 0.46982234716415405, 27.5936336517334 ], [ 8.708236694335938, 8.131097793579102, 27.5936336517334 ], [ 13.721577644348145, 11.022090911865234, 28.33228302001953 ], [ 13.721577644348145, 3.3608152866363525, 35.877593994140625 ], [ 10.379350662231445, 3.3608152866363525, 30.35495376586914 ], [ 10.379350662231445, 11.022090911865234, 30.35495376586914 ], [ 7.154198169708252, 8.717727661132812, 31.45487403869629 ], [ 6.503995895385742, 10.034086227416992, 31.84836769104004 ], [ 5.588580131530762, 10.034086227416992, 32.402366638183594 ], [ 6.546772480010986, 7.487971782684326, 31.822479248046875 ], [ 7.111421585083008, 11.263842582702637, 31.480762481689453 ] ]
[ true, true, true ]
C2HGe64O2Pd64Ti64
C2Ge64HO2Pd64Ti64
A64B64C64D2E2F
[ "C", "Ge", "H", "O", "Pd", "Ti" ]
[ 0.01015228426395939, 0.3248730964467005, 0.005076142131979695, 0.01015228426395939, 0.3248730964467005, 0.3248730964467005 ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 6, 6, 1, 8, 8 ]
197
6
0
[ 0, 0, 0 ]
[ "ocp10k_3001", "ocp100k_3001", "ocp_all_3001" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008765574423050118110523
10087655744230501181105230894658481985557622472677414659474446544918931004421530428810030796095783666119280159742498761359287988526220111768375093281255249
2025-04-16T18:59:47
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.060111
[]
[]
null
null
null
null
null
null
null
null
null
CO_9454380505418112080472818
9454380505418112080472818666100953755036393365899515234570911211611976144873536052038140725309501820523566182053740294105152870181367666705333393346932995
12430313602697288447174807748938006711477155017085669755574418049722764177586860760816224526748968347290485774163614941088440610111290325866393314130137338
[ [ 9.719426155090332, 0, 0 ], [ 0, 9.719426155090332, 0 ], [ 0, 0, 34.36336135864258 ] ]
[ [ 0, 0, 14.873208045959473 ], [ 0, 0, 11.436872482299805 ], [ 2.429856538772583, 2.429856538772583, 11.436872482299805 ], [ 2.429856538772583, 2.429856538772583, 14.873208045959473 ], [ 0, 0, 21.745880126953125 ], [ 0, 0, 18.309545516967773 ], [ 2.429856538772583, 2.429856538772583, 18.309545516967773 ], [ 2.429856538772583, 2.429856538772583, 21.745880126953125 ], [ 0, 4.859713077545166, 14.873208045959473 ], [ 0, 4.859713077545166, 11.436872482299805 ], [ 2.429856538772583, 7.289569854736328, 11.436872482299805 ], [ 2.429856538772583, 7.289569854736328, 14.873208045959473 ], [ 0, 4.859713077545166, 21.745880126953125 ], [ 0, 4.859713077545166, 18.309545516967773 ], [ 2.429856538772583, 7.289569854736328, 18.309545516967773 ], [ 2.429856538772583, 7.289569854736328, 21.745880126953125 ], [ 4.859713077545166, 0, 14.873208045959473 ], [ 4.859713077545166, 0, 11.436872482299805 ], [ 7.289569854736328, 2.429856538772583, 11.436872482299805 ], [ 7.289569854736328, 2.429856538772583, 14.873208045959473 ], [ 4.859713077545166, 0, 21.745880126953125 ], [ 4.859713077545166, 0, 18.309545516967773 ], [ 7.289569854736328, 2.429856538772583, 18.309545516967773 ], [ 7.289569854736328, 2.429856538772583, 21.745880126953125 ], [ 4.859713077545166, 4.859713077545166, 14.873208045959473 ], [ 4.859713077545166, 4.859713077545166, 11.436872482299805 ], [ 7.289569854736328, 7.289569854736328, 11.436872482299805 ], [ 7.289569854736328, 7.289569854736328, 14.873208045959473 ], [ 4.859713077545166, 4.859713077545166, 21.745880126953125 ], [ 4.859713077545166, 4.859713077545166, 18.309545516967773 ], [ 7.289569854736328, 7.289569854736328, 18.309545516967773 ], [ 7.289569854736328, 7.289569854736328, 21.745880126953125 ], [ 2.429856538772583, 0, 16.59137725830078 ], [ 0, 2.429856538772583, 13.155040740966797 ], [ 2.429856538772583, 0, 23.464048385620117 ], [ 0, 2.429856538772583, 20.027711868286133 ], [ 2.429856538772583, 4.859713077545166, 16.59137725830078 ], [ 0, 7.289569854736328, 13.155040740966797 ], [ 2.429856538772583, 4.859713077545166, 23.464048385620117 ], [ 0, 7.289569854736328, 20.027711868286133 ], [ 7.289569854736328, 0, 16.59137725830078 ], [ 4.859713077545166, 2.429856538772583, 13.155040740966797 ], [ 7.289569854736328, 0, 23.464048385620117 ], [ 4.859713077545166, 2.429856538772583, 20.027711868286133 ], [ 7.289569854736328, 4.859713077545166, 16.59137725830078 ], [ 4.859713077545166, 7.289569854736328, 13.155040740966797 ], [ 7.289569854736328, 4.859713077545166, 23.464048385620117 ], [ 4.859713077545166, 7.289569854736328, 20.027711868286133 ], [ 0, 2.429856538772583, 16.59137725830078 ], [ 2.429856538772583, 0, 13.155040740966797 ], [ 0, 2.429856538772583, 23.464048385620117 ], [ 2.429856538772583, 0, 20.027711868286133 ], [ 0, 7.289569854736328, 16.59137725830078 ], [ 2.429856538772583, 4.859713077545166, 13.155040740966797 ], [ 0, 7.289569854736328, 23.464048385620117 ], [ 2.429856538772583, 4.859713077545166, 20.027711868286133 ], [ 4.859713077545166, 2.429856538772583, 16.59137725830078 ], [ 7.289569854736328, 0, 13.155040740966797 ], [ 4.859713077545166, 2.429856538772583, 23.464048385620117 ], [ 7.289569854736328, 0, 20.027711868286133 ], [ 4.859713077545166, 7.289569854736328, 16.59137725830078 ], [ 7.289569854736328, 4.859713077545166, 13.155040740966797 ], [ 4.859713077545166, 7.289569854736328, 23.464048385620117 ], [ 7.289569854736328, 4.859713077545166, 20.027711868286133 ], [ 2.429856538772583, 3.277519464492798, 24.193084716796875 ], [ 2.429856538772583, 4.177606105804443, 24.77165412902832 ], [ 1.5561985969543457, 2.7047462463378906, 24.424497604370117 ], [ 3.3035144805908203, 2.7047462463378906, 24.424497604370117 ] ]
[ true, true, true ]
CH3Ag32Cd16Sc16
Ag32CCd16H3Sc16
A32B16C16D3E
[ "Ag", "C", "Cd", "H", "Sc" ]
[ 0.47058823529411764, 0.014705882352941176, 0.23529411764705882, 0.04411764705882353, 0.23529411764705882 ]
[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 6, 1, 1, 1 ]
68
5
0
[ 0, 0, 0 ]
[ "ocp10k_24736", "ocp10k_49679", "ocp100k_114736", "ocp100k_139679", "ocp_all_500007", "ocp_all_475064" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008751414348698628044960
10087514143486986280449604133613346873231701518210575208510099473665764840269763656120430544582212274164092691904196463688573321579639225345805845238865290
2025-04-16T16:29:01
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
0.535404
[]
[]
null
null
null
null
null
null
null
null
null
CO_1090827623512048937670390
10908276235120489376703905531888067191394745578886897477636719594205232915681356089357730211435305005585448930630252078777111250341409022010969983863233929
4166601763243017033781980052507217758542359986245604850628754960786363024234260832855965224847349457108931362801672473013077748638247135718897197059457038
[ [ 11.129608154296875, 0, 0 ], [ 0, 11.129608154296875, 0 ], [ 0, 0, 35.07532501220703 ] ]
[ [ 0, 0, 14.61471939086914 ], [ 1.854934811592102, 1.854934811592102, 14.61471939086914 ], [ 0, 0, 20.460607528686523 ], [ 1.854934811592102, 1.854934811592102, 20.460607528686523 ], [ 0, 3.709869384765625, 14.61471939086914 ], [ 1.854934811592102, 5.5648040771484375, 14.61471939086914 ], [ 0, 3.709869384765625, 20.460607528686523 ], [ 1.854934811592102, 5.5648040771484375, 20.460607528686523 ], [ 0, 7.41973876953125, 14.61471939086914 ], [ 1.854934811592102, 9.274673461914062, 14.61471939086914 ], [ 0, 7.41973876953125, 20.460607528686523 ], [ 1.854934811592102, 9.274673461914062, 20.460607528686523 ], [ 3.709869384765625, 0, 14.61471939086914 ], [ 5.5648040771484375, 1.854934811592102, 14.61471939086914 ], [ 3.709869384765625, 0, 20.460607528686523 ], [ 5.5648040771484375, 1.854934811592102, 20.460607528686523 ], [ 3.709869384765625, 3.709869384765625, 14.61471939086914 ], [ 5.5648040771484375, 5.5648040771484375, 14.61471939086914 ], [ 3.709869384765625, 3.709869384765625, 20.460607528686523 ], [ 5.5648040771484375, 5.5648040771484375, 20.460607528686523 ], [ 3.709869384765625, 7.41973876953125, 14.61471939086914 ], [ 5.5648040771484375, 9.274673461914062, 14.61471939086914 ], [ 3.709869384765625, 7.41973876953125, 20.460607528686523 ], [ 5.5648040771484375, 9.274673461914062, 20.460607528686523 ], [ 7.41973876953125, 0, 14.61471939086914 ], [ 9.274673461914062, 1.854934811592102, 14.61471939086914 ], [ 7.41973876953125, 0, 20.460607528686523 ], [ 9.274673461914062, 1.854934811592102, 20.460607528686523 ], [ 7.41973876953125, 3.709869384765625, 14.61471939086914 ], [ 9.274673461914062, 5.5648040771484375, 14.61471939086914 ], [ 7.41973876953125, 3.709869384765625, 20.460607528686523 ], [ 9.274673461914062, 5.5648040771484375, 20.460607528686523 ], [ 7.41973876953125, 7.41973876953125, 14.61471939086914 ], [ 9.274673461914062, 9.274673461914062, 14.61471939086914 ], [ 7.41973876953125, 7.41973876953125, 20.460607528686523 ], [ 9.274673461914062, 9.274673461914062, 20.460607528686523 ], [ 0, 1.854934811592102, 16.01866912841797 ], [ 1.854934811592102, 0, 13.210769653320312 ], [ 0, 1.854934811592102, 21.86455726623535 ], [ 1.854934811592102, 0, 19.056657791137695 ], [ 0, 5.5648040771484375, 16.01866912841797 ], [ 1.854934811592102, 3.709869384765625, 13.210769653320312 ], [ 0, 5.5648040771484375, 21.86455726623535 ], [ 1.854934811592102, 3.709869384765625, 19.056657791137695 ], [ 0, 9.274673461914062, 16.01866912841797 ], [ 1.854934811592102, 7.41973876953125, 13.210769653320312 ], [ 0, 9.274673461914062, 21.86455726623535 ], [ 1.854934811592102, 7.41973876953125, 19.056657791137695 ], [ 3.709869384765625, 1.854934811592102, 16.01866912841797 ], [ 5.5648040771484375, 0, 13.210769653320312 ], [ 3.709869384765625, 1.854934811592102, 21.86455726623535 ], [ 5.5648040771484375, 0, 19.056657791137695 ], [ 3.709869384765625, 5.5648040771484375, 16.01866912841797 ], [ 5.5648040771484375, 3.709869384765625, 13.210769653320312 ], [ 3.709869384765625, 5.5648040771484375, 21.86455726623535 ], [ 5.5648040771484375, 3.709869384765625, 19.056657791137695 ], [ 3.709869384765625, 9.274673461914062, 16.01866912841797 ], [ 5.5648040771484375, 7.41973876953125, 13.210769653320312 ], [ 3.709869384765625, 9.274673461914062, 21.86455726623535 ], [ 5.5648040771484375, 7.41973876953125, 19.056657791137695 ], [ 7.41973876953125, 1.854934811592102, 16.01866912841797 ], [ 9.274673461914062, 0, 13.210769653320312 ], [ 7.41973876953125, 1.854934811592102, 21.86455726623535 ], [ 9.274673461914062, 0, 19.056657791137695 ], [ 7.41973876953125, 5.5648040771484375, 16.01866912841797 ], [ 9.274673461914062, 3.709869384765625, 13.210769653320312 ], [ 7.41973876953125, 5.5648040771484375, 21.86455726623535 ], [ 9.274673461914062, 3.709869384765625, 19.056657791137695 ], [ 7.41973876953125, 9.274673461914062, 16.01866912841797 ], [ 9.274673461914062, 7.41973876953125, 13.210769653320312 ], [ 7.41973876953125, 9.274673461914062, 21.86455726623535 ], [ 9.274673461914062, 7.41973876953125, 19.056657791137695 ], [ 1.986459732055664, 8.604572296142578, 23.13861846923828 ], [ 1.384912371635437, 7.889760971069336, 21.939624786376953 ], [ 1.6974046230316162, 10.963428497314453, 23.392284393310547 ], [ 1.6739675998687744, 5.530905246734619, 21.68596076965332 ], [ 2.5393269062042236, 8.051705360412598, 23.869081497192383 ], [ 1.814719796180725, 10.006068229675293, 23.28933334350586 ], [ 1.5566521883010864, 6.488265037536621, 21.788911819458008 ] ]
[ true, true, true ]
C2H3Fe36O2Se36
C2Fe36H3O2Se36
A36B36C3D2E2
[ "C", "Fe", "H", "O", "Se" ]
[ 0.02531645569620253, 0.45569620253164556, 0.0379746835443038, 0.02531645569620253, 0.45569620253164556 ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 6, 6, 1, 1, 1, 8, 8 ]
79
5
0
[ 0, 0, 0 ]
[ "ocp10k_34606", "ocp10k_59549", "ocp100k_124606", "ocp100k_149549", "ocp_all_484934", "ocp_all_509877" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008792811961190870667778
10087928119611908706677780647441607109662812851114397265918910985975097866722876065057752914108989757864773716725368059256654408706478941937512375167889309
2025-04-16T21:44:51
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-0.012544
[]
[]
null
null
null
null
null
null
null
null
null
CO_7443888421665110502743775
7443888421665110502743775663558137046584963717570640411250475624111326277844394835458416200917645290941308163906935943025315641311934769763933806872669846
4136335645616856830448018690991758411424629010846517766118713812702484164626836676515860609732988065584405703597030266384183286778085999833274041688854095
[ [ 8.440171241760254, 0, 0 ], [ -4.220085620880127, 7.3094024658203125, 0 ], [ 0, 0, 34.456851959228516 ] ]
[ [ -4.62605191258364e-17, 1.6243115663528442, 11.485617637634277 ], [ 0, 0, 16.079864501953125 ], [ 1.4066951274871826, 0.8121557831764221, 13.78274154663086 ], [ -4.62605191258364e-17, 1.6243115663528442, 18.37698745727539 ], [ 0, 0, 22.971235275268555 ], [ 1.4066951274871826, 0.8121557831764221, 20.67411231994629 ], [ -1.4066951274871826, 4.060779094696045, 11.485617637634277 ], [ -1.4066951274871826, 2.436467409133911, 16.079864501953125 ], [ -9.25210382516728e-17, 3.2486231327056885, 13.78274154663086 ], [ -1.4066951274871826, 4.060779094696045, 18.37698745727539 ], [ -1.4066951274871826, 2.436467409133911, 22.971235275268555 ], [ -9.25210382516728e-17, 3.2486231327056885, 20.67411231994629 ], [ -2.8133902549743652, 6.497246265411377, 11.485617637634277 ], [ -2.8133902549743652, 4.872934818267822, 16.079864501953125 ], [ -1.4066951274871826, 5.6850905418396, 13.78274154663086 ], [ -2.8133902549743652, 6.497246265411377, 18.37698745727539 ], [ -2.8133902549743652, 4.872934818267822, 22.971235275268555 ], [ -1.4066951274871826, 5.6850905418396, 20.67411231994629 ], [ 2.8133902549743652, 1.6243115663528442, 11.485617637634277 ], [ 2.8133902549743652, 0, 16.079864501953125 ], [ 4.220085620880127, 0.8121557831764221, 13.78274154663086 ], [ 2.8133902549743652, 1.6243115663528442, 18.37698745727539 ], [ 2.8133902549743652, 0, 22.971235275268555 ], [ 4.220085620880127, 0.8121557831764221, 20.67411231994629 ], [ 1.4066951274871826, 4.060779094696045, 11.485617637634277 ], [ 1.4066951274871826, 2.436467409133911, 16.079864501953125 ], [ 2.8133902549743652, 3.2486231327056885, 13.78274154663086 ], [ 1.4066951274871826, 4.060779094696045, 18.37698745727539 ], [ 1.4066951274871826, 2.436467409133911, 22.971235275268555 ], [ 2.8133902549743652, 3.2486231327056885, 20.67411231994629 ], [ -4.220085259021289e-8, 6.497246265411377, 11.485617637634277 ], [ -4.220085259021289e-8, 4.872934818267822, 16.079864501953125 ], [ 1.4066951274871826, 5.6850905418396, 13.78274154663086 ], [ -4.220085259021289e-8, 6.497246265411377, 18.37698745727539 ], [ -4.220085259021289e-8, 4.872934818267822, 22.971235275268555 ], [ 1.4066951274871826, 5.6850905418396, 20.67411231994629 ], [ 5.6267805099487305, 1.6243115663528442, 11.485617637634277 ], [ 5.6267805099487305, 0, 16.079864501953125 ], [ 7.033475875854492, 0.8121557831764221, 13.78274154663086 ], [ 5.6267805099487305, 1.6243115663528442, 18.37698745727539 ], [ 5.6267805099487305, 0, 22.971235275268555 ], [ 7.033475875854492, 0.8121557831764221, 20.67411231994629 ], [ 4.220085620880127, 4.060779094696045, 11.485617637634277 ], [ 4.220085620880127, 2.436467409133911, 16.079864501953125 ], [ 5.6267805099487305, 3.2486231327056885, 13.78274154663086 ], [ 4.220085620880127, 4.060779094696045, 18.37698745727539 ], [ 4.220085620880127, 2.436467409133911, 22.971235275268555 ], [ 5.6267805099487305, 3.2486231327056885, 20.67411231994629 ], [ 2.8133902549743652, 6.497246265411377, 11.485617637634277 ], [ 2.8133902549743652, 4.872934818267822, 16.079864501953125 ], [ 4.220085620880127, 5.6850905418396, 13.78274154663086 ], [ 2.8133902549743652, 6.497246265411377, 18.37698745727539 ], [ 2.8133902549743652, 4.872934818267822, 22.971235275268555 ], [ 4.220085620880127, 5.6850905418396, 20.67411231994629 ], [ -4.220085259021289e-8, 2.4643561840057373, 24.706880569458008 ], [ 2.6022350990922053e-17, 0.784267008304596, 24.706880569458008 ], [ -4.62605191258364e-17, 1.6243115663528442, 24.221879959106445 ] ]
[ true, true, true ]
H2OPd54
H2OPd54
A54B2C
[ "H", "O", "Pd" ]
[ 0.03508771929824561, 0.017543859649122806, 0.9473684210526315 ]
[ 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 1, 1, 8 ]
57
3
0
[ 0, 0, 0 ]
[ "ocp10k_33575", "ocp10k_58518", "ocp100k_123575", "ocp100k_148518", "ocp_all_483903", "ocp_all_508846" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008884635492138415158882
10088846354921384151588823169820811174460981931184150874149289390487661369825734842520625427828411450253616419969193564907272180735560038990211031555148048
2025-04-16T18:57:04
DS_6dcul0b17524_0
1
VASP
DFT-rPBE
-2.48956
[]
[]
null
null
null
null
null
null
null
null
null
CO_6896173670924162424064083
6896173670924162424064083511325194211981164402293267093450873222411288112463403051449575446497152942532807547652589925312309049741869521006870018159779288
11818242722598730087214701093571464012846868720730299411928307508087173150623442019667049997526047087723820063370591722214123329823959082268590368475440257
[ [ 8.382608413696289, 0, 0 ], [ 0, 10.226685523986816, -0.9039198756217957 ], [ 0, 0, 38.868553161621094 ] ]
[ [ 2.0956521034240723, 3.9947991371154785, 18.473861694335938 ], [ 2.0956521034240723, 7.190638542175293, 15.762102127075195 ], [ 2.0956521034240723, 7.829806327819824, 22.99346160888672 ], [ 2.0956521034240723, 0.7989598512649536, 21.18562126159668 ], [ 2.0956521034240723, 5.9123029708862305, 20.733661651611328 ], [ 2.0956521034240723, 9.108141899108887, 18.021902084350586 ], [ 2.0956521034240723, 2.0772955417633057, 16.214061737060547 ], [ 2.0956521034240723, 2.716463327407837, 23.44542121887207 ], [ 0, 7.510222434997559, 19.377782821655273 ], [ 4.1913042068481445, 0.4793758988380432, 17.569942474365234 ], [ 0, 3.675215244293213, 14.858182907104492 ], [ 4.1913042068481445, 4.314383029937744, 22.089542388916016 ], [ 4.1913042068481445, 5.592718601226807, 17.117982864379883 ], [ 0, 8.788558006286621, 14.406222343444824 ], [ 4.1913042068481445, 9.427725791931152, 21.63758087158203 ], [ 0, 2.3968794345855713, 19.829742431640625 ], [ 6.286955833435059, 3.9947991371154785, 18.473861694335938 ], [ 6.286955833435059, 7.190638542175293, 15.762102127075195 ], [ 6.286955833435059, 7.829806327819824, 22.99346160888672 ], [ 6.286955833435059, 0.7989598512649536, 21.18562126159668 ], [ 6.286955833435059, 5.9123029708862305, 20.733661651611328 ], [ 6.286955833435059, 9.108141899108887, 18.021902084350586 ], [ 6.286955833435059, 2.0772955417633057, 16.214061737060547 ], [ 6.286955833435059, 2.716463327407837, 23.44542121887207 ], [ 4.1913042068481445, 7.510222434997559, 19.377782821655273 ], [ 0, 0.4793758988380432, 17.569942474365234 ], [ 4.1913042068481445, 3.675215244293213, 14.858182907104492 ], [ 0, 4.314383029937744, 22.089542388916016 ], [ 0, 5.592718601226807, 17.117982864379883 ], [ 4.1913042068481445, 8.788558006286621, 14.406222343444824 ], [ 0, 9.427725791931152, 21.63758087158203 ], [ 4.1913042068481445, 2.3968794345855713, 19.829742431640625 ], [ 2.0956521034240723, 5.273134708404541, 23.21944236755371 ], [ 2.0956521034240723, 8.468974113464355, 20.50768280029297 ], [ 2.0956521034240723, 1.4381276369094849, 18.69984245300293 ], [ 2.0956521034240723, 4.63396692276001, 15.988082885742188 ], [ 0, 4.953550815582275, 19.603761672973633 ], [ 0, 8.14939022064209, 16.89200210571289 ], [ 0, 1.1185437440872192, 15.084162712097168 ], [ 4.1913042068481445, 1.75771164894104, 22.315521240234375 ], [ 6.286955833435059, 5.273134708404541, 23.21944236755371 ], [ 6.286955833435059, 8.468974113464355, 20.50768280029297 ], [ 6.286955833435059, 1.4381276369094849, 18.69984245300293 ], [ 6.286955833435059, 4.63396692276001, 15.988082885742188 ], [ 4.1913042068481445, 4.953550815582275, 19.603761672973633 ], [ 4.1913042068481445, 8.14939022064209, 16.89200210571289 ], [ 4.1913042068481445, 1.1185437440872192, 15.084162712097168 ], [ 0, 1.75771164894104, 22.315521240234375 ], [ 0, 6.231886863708496, 14.632203102111816 ], [ 0, 6.871054649353027, 21.863561630249023 ], [ 4.1913042068481445, 10.066893577575684, 19.15180206298828 ], [ 0, 3.0360474586486816, 17.343961715698242 ], [ 2.0956521034240723, 3.3556313514709473, 20.95964241027832 ], [ 2.0956521034240723, 6.551470756530762, 18.247882843017578 ], [ 2.0956521034240723, 9.747309684753418, 15.53612232208252 ], [ 2.0956521034240723, 0.159791961312294, 23.671401977539062 ], [ 4.1913042068481445, 6.231886863708496, 14.632203102111816 ], [ 4.1913042068481445, 6.871054649353027, 21.863561630249023 ], [ 0, 10.066893577575684, 19.15180206298828 ], [ 4.1913042068481445, 3.0360474586486816, 17.343961715698242 ], [ 6.286955833435059, 3.3556313514709473, 20.95964241027832 ], [ 6.286955833435059, 6.551470756530762, 18.247882843017578 ], [ 6.286955833435059, 9.747309684753418, 15.53612232208252 ], [ 6.286955833435059, 0.159791961312294, 23.671401977539062 ], [ 2.0956521034240723, 4.357433319091797, 26.025657653808594 ], [ 2.0956521034240723, 2.958712339401245, 25.430696487426758 ], [ 4.047093391418457, 5.531492233276367, 25.300701141357422 ], [ 2.0956521034240723, 1.0488945245742798, 26.86760139465332 ], [ 2.0956521034240723, 4.290750980377197, 27.093576431274414 ], [ 1.2219940423965454, 4.883058071136475, 25.701095581054688 ], [ 3.2550859451293945, 5.054991722106934, 25.59493064880371 ], [ 2.0956521034240723, 1.824008822441101, 26.284421920776367 ] ]
[ true, true, true ]
C2H4Ni32O2Ti16Zn16
CH2Ni16OTi8Zn8
A16B8C8D2EF
[ "C", "H", "Ni", "O", "Ti", "Zn" ]
[ 0.027777777777777776, 0.05555555555555555, 0.4444444444444444, 0.027777777777777776, 0.2222222222222222, 0.2222222222222222 ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 6, 6, 1, 1, 1, 1, 8, 8 ]
72
6
0
[ 0, 0, 0 ]
[ "ocp10k_24301", "ocp10k_49244", "ocp100k_114301", "ocp100k_139244", "ocp_all_499572", "ocp_all_474629" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}