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_5185879287037747380405520
5185879287037747380405520915046225248742231374128513079779338496806909649576935301624221352820059425284972514143217684863908002325383208610773423762983283
2025-04-16T16:54:34
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-3.797287
[ [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.0009843795743396232, 0, -0.00024713672940895285 ], [ 0, 0.0009943778540498847, 0 ], [ 0, 0, 0.001004265496769381 ] ]
true
null
null
null
null
null
0
0
null
CO_1224220972052828166370387
12242209720528281663703879042821345874989813255960047430975981742710367284458274629107638219255492770722949347156477471151184569848015878728995147675844764
12242209720528281663703879042821345874989813255960047430975981742710367284458274629107638219255492770722949347156477471151184569848015878728995147675844764
[ [ 3.426817, 0, 0 ], [ 0, 3.426817, 0 ], [ 0, 0.068536, 3.426132 ] ]
[ [ 0, 0, 0 ], [ 1.7134085, 1.7476764999999999, 1.713066 ] ]
[ true, true, true ]
Li2
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3 ]
2
1
3
[ 1, 1, 1 ]
[ "test_Li_1x1x1_cell_mode_4_strain_0.01" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_5511073803865292096145893
5511073803865292096145893600621798927627779102212566383498284745261157539108045312226633564654986580381022526750740564786349556182749093704360683080488530
2025-04-16T15:44:22
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-100.746891
[ [ 0.19226637, -0.28063923, -0.2995512 ], [ 0.34099119, -0.1832815, 0.05711703 ], [ -0.20156496, -0.14585261, 0.02817118 ], [ -0.24883193, -0.10101918, -0.30611238 ], [ -0.3810693, -0.15049164, -0.01786932 ], [ -0.04198624, 0.06814179, 0.00061321 ], [ 0.14339104, -0.1572777, -0.18949367 ], [ 0.03636261, -0.22380739, -0.12103428 ], [ -0.31196454, 0.46953644, -0.03196967 ], [ -0.04188416, 0.09477124, 0.04021356 ], [ -0.23477666, -0.03898822, 0.23603101 ], [ -0.00460622, 0.27203297, -0.05478844 ], [ -0.06453724, -0.09283497, 0.11906385 ], [ 0.3433857, 0.1328538, -0.32929416 ], [ 0.10165079, 0.02386408, 0.14525068 ], [ 0.04795644, -0.13047991, -0.14887846 ], [ 0.17111054, -0.12804101, -0.27242222 ], [ 0.20571437, -0.44064818, 0.19123798 ], [ -0.27957445, -0.2251006, -0.03793896 ], [ -0.16312159, 0.11057392, 0.11657507 ], [ 0.17518146, -0.1428344, 0.22702372 ], [ -0.17806354, -0.10378676, 0.10893534 ], [ 0.27551304, -0.1856378, -0.08760098 ], [ -0.25543665, -0.44964746, -0.3586011 ], [ -0.03873745, -0.1683772, 0.01663523 ], [ -0.2165242, -0.23717309, 0.22745687 ], [ 0.0100814, 0.07332613, 0.1336971 ], [ 0.10044287, -0.24966777, 0.17706533 ], [ 0.03948385, -0.14930353, -0.20741128 ], [ 0.24411731, 0.04341365, 0.18494936 ], [ 0.28354932, 0.32869568, -0.12532504 ], [ 0.07970447, -0.16163091, -0.03527894 ], [ 0.20257339, -0.01805303, 0.32492478 ], [ 0.01050542, 0.00974087, 0.22049997 ], [ -0.30926909, 0.3177903, 0.14614606 ], [ -0.310983, -0.05416748, 0.09835582 ], [ 0.11462836, 0.24999268, -0.1690593 ], [ -0.09949628, 0.09572375, -0.00767884 ], [ 0.10447636, 0.10122521, 0.04482943 ], [ 0.05089296, -0.06196487, 0.05375666 ], [ -0.10071064, 0.22663583, 0.2797846 ], [ -0.22014546, 0.38457645, -0.166484 ], [ 0.11828273, -0.10733406, -0.12574118 ], [ 0.23320378, 0.21033614, -0.30229529 ], [ 0.00184703, 0.09425706, -0.1717383 ], [ -0.13585382, 0.31489183, 0.28545351 ], [ -0.29467011, 0.09277147, 0.21610799 ], [ 0.09838698, -0.03790323, -0.28893937 ], [ 0.11220483, 0.05596095, 0.17195621 ], [ 0.00636307, 0.18647844, -0.28104105 ], [ 0.26224905, 0.27559428, 0.23042326 ], [ 0.23429491, 0.29748469, -0.13610711 ], [ -0.13172365, 0.02710849, 0.01920062 ], [ -0.07528043, -0.1318344, 0.17117915 ] ]
[ [ 0.0029841511715560294, -0.0005306925085297063, 0.0002036662036904939 ], [ 0, 0.0026042671487220845, -0.0005673164669861097 ], [ 0, 0, 0.0033911339483203126 ] ]
true
null
null
null
null
null
0.629306
0.310757
null
CO_9235552698931116565310723
9235552698931116565310723509906278294222934922343248327387270846407814515016818386115687463251308629851438475250920775025486503128132145245024764079845733
12854202546443437472924132450199868989287884121140993398224479034402145037760041352416850065124429519599120020567586716619443811633527003270931039330422965
[ [ 10.280451, 0, 0 ], [ 0, 10.280451, 0 ], [ 0, 0, 10.280451 ] ]
[ [ 10.023593931765, 0.216331530393, 0.254944904349 ], [ 10.238558162174998, 0.178941530106, 3.288808798959 ], [ 0.314355630678, 0.010372975058999999, 6.6082841832509995 ], [ 0.078511804287, 3.562165991049, 0.04741344001199999 ], [ 0.344323145343, 3.5998232830619994, 3.5223292434239997 ], [ 0.08953244775899999, 3.3363558848339996, 7.016633977421999 ], [ 9.970762694075999, 7.041080889899999, 10.271003265531 ], [ 10.212199085811, 6.8375073991979995, 3.4157826492599996 ], [ 0.094086687552, 6.525084493308, 7.012717125590999 ], [ 3.5596370001029993, 10.156766894018999, 0.013128135926999998 ], [ 3.2611029835139997, 0.013703841182999998, 3.3178613534849997 ], [ 3.4745971094309995, 9.990316111878, 6.800713665068999 ], [ 3.504256210566, 3.4268546949869996, 10.066977434984999 ], [ 3.0770109474569995, 3.3487232673869998, 3.6377684277029996 ], [ 3.458929702107, 3.526667593746, 6.845176615643999 ], [ 3.3641747852399995, 6.989041246938, 0.097633443147 ], [ 3.111728030484, 6.761113367817, 3.4271117062619996 ], [ 3.284182596009, 7.082819520959999, 6.954005469929999 ], [ 7.060911879879, 0.159634843128, 0.239421423339 ], [ 7.136462914277999, 10.210430848239, 3.379842192564 ], [ 6.827679288042, 0.09087918684, 6.348928965423 ], [ 6.803931446231999, 3.2591599782749996, 0.01624311258 ], [ 6.675919270379999, 3.4587035321849995, 3.5128815089549996 ], [ 6.850522450163999, 3.5873016937439997, 6.979151453076 ], [ 6.908031293058, 7.128454442949, 0.049901309154 ], [ 7.062536191136999, 6.855138372662999, 3.3920245269989997 ], [ 6.948135332409, 6.735638410239, 6.6495293526629995 ], [ 1.7431429911089997, 1.9522987667039997, 1.448022084252 ], [ 1.8243482735579999, 1.8297455103329998, 5.440095975218999 ], [ 1.5562957941839999, 1.531118969685, 8.5605315477 ], [ 1.495754218245, 5.085595183386, 1.656920848572 ], [ 1.677481750572, 5.284604153843999, 5.315239897824 ], [ 1.675764915255, 5.144183473635, 8.544524885492999 ], [ 1.543948972533, 8.631045161109, 1.493934578418 ], [ 1.824070701381, 8.336489679057, 4.983767316231 ], [ 1.7688132772559997, 8.699286794847, 8.590540184168999 ], [ 5.017415232354, 1.572980966157, 1.938800534541 ], [ 5.04554254629, 1.635486108237, 5.0478350868629995 ], [ 5.0892344630399995, 1.4929373746709997, 8.397370509879 ], [ 5.00267306562, 5.182766006237999, 1.693077194739 ], [ 5.040895782438, 5.056265056683, 4.871484230408999 ], [ 5.380716090242999, 5.050158468788999, 8.795696864324999 ], [ 5.0374107095489995, 8.585523324080999, 2.042355517464 ], [ 4.975954173470999, 8.248982480145, 5.1903632595269995 ], [ 5.339285872713, 8.561713799564998, 8.617639453005 ], [ 8.709587806749, 1.9151040949859999, 1.717606350825 ], [ 8.931326854367999, 1.779618031257, 4.993574866484999 ], [ 8.49967127778, 1.772473117812, 8.655553756293 ], [ 8.365840366661999, 5.037133137372, 1.5501480844859998 ], [ 8.682097880774998, 4.843747573611, 5.339810175714 ], [ 8.397247144467, 4.954241860959, 8.566473648377999 ], [ 8.501614283018998, 8.44590451905, 1.8743112654179999 ], [ 8.913880929021, 8.494376845515, 5.148233971329 ], [ 8.656273387863, 8.938677376832999, 8.230868325483 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_82500_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_300_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_5604460030687065417966912
5604460030687065417966912720837295394216710126586214082973779410210640233028249362022832142692744853267241802285313417913872038757705807430946420621828302
2025-04-16T20:11:56
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-94.587083
[ [ -0.02416805, 0.0021374, 0.14590424 ], [ 0.71756148, -0.50011782, 0.29104757 ], [ 0.04076999, 0.06589478, -0.20314023 ], [ -0.31330287, 0.39480164, -0.17025865 ], [ -0.05591971, -0.36370143, -0.33158561 ], [ 0.2383738, 0.07349598, 0.03413026 ], [ -0.14673572, -0.04366981, 0.00191594 ], [ 0.37896737, -0.54415242, 0.06038057 ], [ -0.11037962, 0.2558658, 0.18875757 ], [ -0.24002214, 0.25964614, -0.05337858 ], [ -0.58286607, 0.49962444, 0.0692825 ], [ -0.1030525, -0.48754642, -0.22119428 ], [ 0.44392621, 0.02920334, 0.42987787 ], [ -0.62961841, 0.49102146, -0.25457765 ], [ -0.55362561, 0.72338946, -0.32593646 ], [ -0.10842979, 0.15526078, -0.31438626 ], [ 0.12217335, -0.13082324, 0.44972672 ], [ -0.83208324, 0.1694339, 0.29583577 ], [ 0.22058123, -0.1130772, 0.10853417 ], [ 0.17929571, 0.14858244, 0.15718552 ], [ 0.47703661, 0.41338897, -0.29257344 ], [ 0.60029002, -0.16050515, 0.24302703 ], [ -0.41775465, -0.0175429, 0.27756153 ], [ -0.48196089, 0.59083352, -0.01372929 ], [ 0.30336488, 0.08258057, 0.27559489 ], [ 0.16716571, -0.10585139, -0.19805909 ], [ 0.18467031, 0.48329018, -0.39151335 ], [ -0.2337953, -0.0747312, 0.07227331 ], [ -0.25783565, 0.94044463, 0.58348161 ], [ 0.21703666, -0.15407636, 0.09892776 ], [ 0.19279391, -0.35944662, -0.44760785 ], [ 0.11102066, -0.69872551, -0.45785875 ], [ 0.04626371, -0.06627184, -0.20356072 ], [ 0.09514027, -0.34111868, -0.17904635 ], [ -0.12168204, -0.26098258, -0.54222363 ], [ 0.11537251, 0.36208237, 0.23231801 ], [ -0.11657846, 0.3725689, -0.04417424 ], [ -0.06677817, -0.03694539, -0.04527474 ], [ 0.05980374, -0.02509119, 0.52051759 ], [ 0.05282366, -0.33916227, -0.11562509 ], [ 0.26867984, -0.3631544, -0.01789212 ], [ 0.45186359, 0.09023945, -0.08928602 ], [ 0.16551412, -0.18606583, -0.54781273 ], [ 0.0990528, -0.52117627, 0.54653377 ], [ -0.22127699, -0.02984626, 0.6234301 ], [ 0.11222372, -0.59930295, 0.01677625 ], [ -0.44976404, -0.04382804, 0.16613402 ], [ 0.11086443, -0.22225017, -0.33998727 ], [ -0.11643596, 0.25213601, -0.23652376 ], [ -0.15986185, 0.25544184, 0.03086971 ], [ -0.2820044, -0.00880109, 0.48958239 ], [ 0.15813475, 0.0270298, -0.17234954 ], [ -0.10532323, -0.17940909, -0.40245232 ], [ 0.40049034, -0.16102029, 0.20240133 ] ]
[ [ 0.00008348185104162519, 0.0006907856697143487, 0.0003797352876714752 ], [ 0, 0.0016341251432646046, -0.0015522694362861097 ], [ 0, 0, -0.0007772115282634888 ] ]
true
null
null
null
null
null
1.136383
0.502246
null
CO_9421155596869260783039592
9421155596869260783039592995143955783576361546212488689394334802413738452799574958883251456826324839488592685627554529952057621070426817758474102263243848
4861631236671863562050236254815877369559060488799833491924264766629555314785261069527487413781910107640908898172819145784590127179276279245737984385885350
[ [ 10.612305, 0, 0 ], [ 0, 10.612305, 0 ], [ 0, 0, 10.612305 ] ]
[ [ 0.442777201515, 3.19763606877, 7.783733062214999 ], [ 3.8931134769449995, 7.8293765860199995, 7.107538212225 ], [ 0.85957548039, 6.741816957315, 2.9882128419 ], [ 3.9204401623199994, 5.277785808735, 9.696622263075 ], [ 7.157129513489999, 7.12983466503, 2.89868743692 ], [ 2.225941586055, 4.536006913845, 2.0918869492949996 ], [ 1.8611966632049999, 7.065449810594999, 0.18039857269499998 ], [ 6.305396526495, 7.015317281774999, 9.761548345065 ], [ 5.30398758978, 5.639569898489999, 1.784639494935 ], [ 1.167173140815, 3.662380741635, 4.938595316324999 ], [ 4.53470160033, 8.544911250645, 9.95924497491 ], [ 7.980846015284999, 5.483155135094999, 0.6139536811649999 ], [ 7.066277570385, 1.7439837544799999, 1.526484563505 ], [ 9.50423178573, 0.7894069197299999, 5.041662022485 ], [ 6.038666852625, 4.83615473616, 7.059899575079999 ], [ 10.073083170644999, 8.724322878975, 6.909077496419999 ], [ 3.9969867182849996, 2.83526830224, 5.540779951245 ], [ 3.1942825803899995, 10.252558472805, 7.862189833079999 ], [ 8.64389221938, 6.112241963189999, 7.89105530268 ], [ 8.499363237585, 9.04902757506, 3.9301928706149996 ], [ 5.385999482819999, 0.049930895025, 7.1304077295 ], [ 0.97359408531, 0.9359734640849999, 6.2692297910549994 ], [ 1.8968433957, 7.96476837321, 5.245322767739999 ], [ 9.312775191224999, 4.08590722188, 2.64375864621 ], [ 9.400390381304998, 7.54505171046, 1.277392540545 ], [ 6.760664410995, 9.368691426269999, 1.3374051253199999 ], [ 4.283115685695, 8.88097111308, 4.692952292489999 ], [ 4.801505560334999, 3.14444719611, 2.8616717170799997 ], [ 1.6189283523599998, 7.722606185415, 8.264682724815 ], [ 1.8601354327049997, 10.094880845114998, 0.5415246995399999 ], [ 0.36557268264, 0.9141545650049999, 9.26734391352 ], [ 1.41882272928, 5.69021181795, 7.387745513445 ], [ 7.070713513874999, 8.78480240517, 7.929917563589999 ], [ 3.5847411182549997, 5.88454434711, 4.81919627277 ], [ 9.46010582154, 9.12687944454, 9.89281194561 ], [ 3.6076318601399993, 7.614636594344999, 2.1148838142299997 ], [ 9.00239710689, 2.427002316585, 10.215054586934999 ], [ 8.476313311124999, 0.709528099995, 7.90294108428 ], [ 6.388045157834999, 7.13605347576, 5.269412700089999 ], [ 5.486498011169999, 0.979802283735, 9.857292560774999 ], [ 2.41782267276, 1.6436656353149999, 3.5102427371549996 ], [ 8.57476366461, 3.244977561375, 6.54677340372 ], [ 0.7468091274599999, 9.905875693065, 3.84012623808 ], [ 6.681008449665, 3.1523533633349996, 8.416056643334999 ], [ 9.853121924909999, 0.24609935294999996, 1.1363019455699999 ], [ 0.21107874645, 2.435810529735, 2.3988372591149996 ], [ 4.592061108855, 0.38934424583999994, 1.8145237458149999 ], [ 5.509558549935, 3.59563995549, 0.34787135789999996 ], [ 7.013534414534999, 3.54665355561, 4.4736596219699996 ], [ 0.215164483875, 4.791296522925, 10.227046491585 ], [ 9.625923087164999, 6.11124440652, 4.6806632433 ], [ 6.168391668945, 0.624056595525, 4.494947905799999 ], [ 3.509945592615, 2.780859014505, 8.716321201005 ], [ 1.6705359915749998, 2.6188197294599997, 0.13555097176499997 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_65800_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_907_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_5865002976879820067167644
5865002976879820067167644463550891962839271452682005394111752135957670491564952511344274247641764395568445835053977599923618262841076058767358573361870465
2025-04-16T15:44:22
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-100.578258
[ [ -0.12829495, -0.16432258, -0.22426208 ], [ -0.03786569, 0.20301115, 0.07290892 ], [ 0.02592432, 0.10681924, -0.11563337 ], [ 0.05190951, 0.11494463, -0.08031639 ], [ -0.01467245, 0.0517563, 0.25110473 ], [ -0.44459831, -0.07046585, 0.00127649 ], [ -0.04397206, 0.08740865, -0.11248323 ], [ 0.08157596, -0.01109068, -0.17983751 ], [ -0.21581313, -0.21693641, -0.01480534 ], [ -0.26977917, -0.01546498, 0.2583031 ], [ 0.02383011, -0.12802635, -0.03598787 ], [ -0.11920509, -0.03477513, 0.09463958 ], [ -0.05980538, -0.04138996, 0.01523052 ], [ 0.07314196, -0.21827452, 0.05038944 ], [ 0.31340677, -0.00392111, 0.18790074 ], [ 0.10813389, -0.29483919, 0.13542325 ], [ 0.18464225, -0.14463901, -0.05852007 ], [ -0.05107342, 0.1928764, -0.04345183 ], [ -0.22602626, 0.25482561, -0.03658494 ], [ 0.03483963, 0.02563921, 0.08421086 ], [ 0.11109181, 0.04410281, -0.02458877 ], [ 0.16901824, 0.01103092, -0.12688298 ], [ -0.02583933, -0.16860143, -0.12019521 ], [ 0.31217444, 0.20502626, -0.08000083 ], [ 0.035204, 0.03701465, -0.04756807 ], [ -0.16144666, 0.22219642, -0.10036449 ], [ 0.06962688, -0.01167063, 0.11283516 ], [ 0.29456602, 0.19579534, -0.09516182 ], [ -0.16934111, 0.02250038, -0.34804442 ], [ 0.0640249, -0.2035173, -0.01587684 ], [ -0.1387576, 0.07052014, -0.42413758 ], [ -0.13443263, 0.04413043, 0.14018573 ], [ 0.14412221, -0.03949561, 0.04551079 ], [ 0.11142393, -0.01004686, 0.17522831 ], [ -0.0101214, 0.20431537, 0.17375423 ], [ 0.11156061, 0.06973707, 0.20349873 ], [ 0.18082396, -0.00616411, -0.04029177 ], [ -0.0946211, -0.30679932, 0.04951323 ], [ -0.17441665, 0.05071639, 0.02595663 ], [ -0.16127474, 0.11677362, 0.14177602 ], [ 0.04514871, 0.38362979, -0.32907877 ], [ 0.01936665, 0.09235534, 0.04230982 ], [ -0.10200358, 0.06077739, -0.03769962 ], [ 0.04884342, -0.08967307, -0.11216462 ], [ 0.29445528, -0.07472889, -0.15970684 ], [ 0.08931492, -0.19118048, 0.16312421 ], [ -0.03477551, -0.04940668, -0.03000617 ], [ 0.02769017, 0.00552715, 0.07329119 ], [ -0.14629378, 0.16400712, 0.14266505 ], [ -0.04961715, -0.27238975, 0.23757645 ], [ 0.08979324, -0.0345724, 0.02848845 ], [ -0.12846498, -0.15388067, 0.00588655 ], [ 0.0589262, 0.06522308, 0.1241301 ], [ -0.03206785, -0.14638789, -0.04346683 ] ]
[ [ -0.004561496220279886, -0.00039036338558461135, 0.0000998117110959656 ], [ 0, -0.0044439559082099424, -0.0003791634281223435 ], [ 0, 0, -0.005192086853599406 ] ]
true
null
null
null
null
null
0.507448
0.231305
null
CO_1012713986422313264768673
10127139864223132647686730338359390585854796487587260398927113821247829972443749500309821214794356165621223449449483277858153699700110457583260676450952247
11269006478895072180599004177485461708475600704250928449813467169971359911767131131395441031923864856005848151079470082616444018832515731809950169793366180
[ [ 10.612305, 0, 0 ], [ 0, 10.612305, 0 ], [ 0, 0, 10.612305 ] ]
[ [ 0.004191860475, 0.19114883766, 0.2812260825 ], [ 0.018221327685, 10.397947051305, 3.6947801088 ], [ 10.548726680745, 10.517102011845, 6.921228585644999 ], [ 0.08830498990499999, 3.4041833609849994, 0.06252770106 ], [ 0.040825537335, 3.36722070267, 3.3327519360299998 ], [ 0.42752731923, 3.658348065735, 6.946613219204999 ], [ 0.014029467209999999, 7.118723581695, 0.35217995373 ], [ 10.539260504685, 7.220538035864999, 3.5655859077299996 ], [ 0.23638909387499998, 7.512885814005, 6.722396439165 ], [ 3.8523516134399998, 0.05427132776999999, 10.368306883439999 ], [ 3.69293356773, 0.15216984139499998, 3.5875958283 ], [ 3.77002135125, 10.522620410444999, 7.010074803104999 ], [ 3.20226303375, 3.6941327581949994, 0.0007640859599999999 ], [ 3.53016203364, 3.6707538502799997, 3.5665622397899996 ], [ 3.1490317118699998, 3.5871713360999995, 7.287172698959999 ], [ 3.26419644573, 7.273259967104999, 10.52517797595 ], [ 3.81648202254, 7.0131948207749994, 3.560099346045 ], [ 3.44443583385, 6.834175847729999, 7.145042098094999 ], [ 7.2474402290399995, 10.335886291664998, 10.494932906699999 ], [ 6.900640713944999, 0.229554769455, 3.4586987717699995 ], [ 6.968697425909999, 10.49533617429, 7.178895351044999 ], [ 6.884892053325, 3.4510260752549997, 10.532298832604999 ], [ 7.083978895125, 3.8129481249749992, 3.712067553645 ], [ 6.949361806199999, 3.33839768229, 7.263539095724999 ], [ 7.157819313315, 6.994517163974999, 0.03168834273 ], [ 7.217089036739999, 6.702625714949999, 3.535160429295 ], [ 6.897584370104999, 6.97020437322, 6.918936327765 ], [ 1.6505954704799999, 1.5172624704599997, 2.0010137815799998 ], [ 2.0478671081549997, 1.6244679755699998, 5.6109272872950005 ], [ 1.6474860651149998, 1.7196815760299997, 8.869902478964999 ], [ 1.839080619585, 5.4326511756, 2.2344632669699998 ], [ 1.8997299426599998, 5.358587899004999, 5.1396666591599995 ], [ 1.2608267324399998, 5.639028670935, 8.822826293984999 ], [ 1.8649746437849999, 9.011661649155, 1.6754070395699998 ], [ 2.070641114685, 8.663938863524999, 4.90742697654 ], [ 1.687982620995, 8.99709095439, 8.67933731808 ], [ 5.02214599359, 1.9689964573949998, 1.7191191238649999 ], [ 5.335845729389999, 2.0355886712699998, 5.323885661654999 ], [ 5.342106989339999, 1.76639694264, 8.77032722115 ], [ 5.37485656257, 5.18058770724, 1.5265906865549999 ], [ 5.129871501645, 4.8302436822749995, 5.82713177706 ], [ 5.16683415996, 5.176905237404999, 8.91643743639 ], [ 5.493279274064999, 8.752615284105, 1.819936021365 ], [ 5.300814510585, 8.857549755945, 5.3087525147250005 ], [ 5.091391283715, 8.644666917644999, 8.915577839685 ], [ 8.561869714035, 1.9537465751099998, 1.620169992045 ], [ 8.858515475699999, 1.92541172076, 5.38861010985 ], [ 8.973648372645, 1.75432013955, 8.73441518103 ], [ 8.979368405039999, 5.032620338625, 1.5500438806049999 ], [ 9.177669936269998, 5.489968234905, 5.217794448569999 ], [ 8.78516322354, 5.308232511779999, 8.695966800015 ], [ 8.879878045664999, 9.035475661575, 1.89204663384 ], [ 8.50985880723, 8.82007770699, 5.11309344744 ], [ 9.102269509245, 8.820311177699999, 8.888940954134998 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_24000_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_300_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_5941424865336121459495961
594142486533612145949596195584359468773761065681669909735953510114877992934718907250842759960132362523959400090751482446746369012301457701103241719836842
2025-04-16T16:50:51
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-95.513786
[ [ -0.25475398, -0.18432242, 0.29220368 ], [ 0.12536283, -0.23681942, -0.32552201 ], [ -0.17289709, -0.02459994, -0.05086208 ], [ -0.2480202, -0.12825455, 0.1536976 ], [ -0.17564851, -0.25237382, -0.06229181 ], [ 0.14509199, -0.01212164, 0.44086427 ], [ -0.31996173, -0.18359721, 0.10107634 ], [ -0.04562741, -0.21396735, 0.02028641 ], [ -0.36509096, -0.18923756, -0.53192409 ], [ -0.02600059, 0.37904977, 0.30515599 ], [ 0.0066079, -0.32517842, -0.07038763 ], [ -0.32065915, 0.63248238, -0.53269952 ], [ 0.14559988, -0.06554969, -0.60423652 ], [ 0.22711411, -0.0411031, -0.07751369 ], [ -0.1656673, -0.08800369, 0.17687211 ], [ 0.63000458, -0.09075381, 0.60455207 ], [ -0.05032531, -0.62580845, 0.65188428 ], [ 0.22434438, 0.24939197, 0.18010745 ], [ -0.25968578, 0.08078897, -0.09318435 ], [ 0.41377078, 0.52999519, -0.15106457 ], [ -0.0231347, -0.2255556, -0.66080398 ], [ -0.36003248, -0.03888453, -0.2972835 ], [ 0.02014374, 0.17888044, -0.12629123 ], [ 0.12327464, 0.61027061, -0.12850706 ], [ 0.11727348, 0.04330874, 0.07951272 ], [ -0.51522867, -0.17981562, 0.14294424 ], [ -0.03134095, 0.24870623, 0.19783712 ], [ -0.14527911, -0.01656288, -0.66895412 ], [ -0.04638401, 0.58517623, -0.28206297 ], [ 0.11780419, 0.14566401, 0.19689066 ], [ 0.16744629, -0.1920781, 0.41529539 ], [ -0.13369525, 0.04709265, 0.41165286 ], [ -0.57001161, 0.20642511, -0.32321 ], [ -0.28499778, 0.32959798, 0.45645128 ], [ 0.56412433, -0.49740308, 0.03581106 ], [ -0.53327564, 0.21793842, -0.17268831 ], [ -0.18261591, 0.09196091, -0.44674037 ], [ -0.75094655, -0.03222132, -0.10148171 ], [ 0.0813388, -0.1929451, -0.11183067 ], [ 0.24808677, 0.30789428, -0.09348464 ], [ 0.42259878, 0.32149567, -0.03935657 ], [ 0.31026131, -0.29283392, 0.2176738 ], [ 0.04508344, -0.09615471, 0.53086829 ], [ 0.26820508, 0.36856349, -0.43032322 ], [ 0.34615566, -0.06676067, 0.18625023 ], [ 0.14418112, -0.19389573, -0.00681337 ], [ -0.106936, 0.06036679, 0.23995848 ], [ 0.22996367, 0.36124519, 0.09555125 ], [ -0.22359685, 0.09882184, 0.34092507 ], [ 0.00744004, -0.50339355, -0.33118636 ], [ 0.58243455, -0.16472801, -0.30652292 ], [ 0.29131916, -0.02897072, 0.1142188 ], [ 0.48158305, -0.44799774, 0.57128948 ], [ -0.17480104, -0.26322455, -0.13260365 ] ]
[ [ 0.017816520931223417, 0.00003696555625086301, -0.0015610474385471698 ], [ 0, 0.015207587979803332, -0.001081840914102546 ], [ 0, 0, 0.018138204079828253 ] ]
true
null
null
null
null
null
0.905054
0.486766
null
CO_1189745097448067249852296
11897450974480672498522969742927592767346487617099902331946910032133027588312225695700624730763020604910452264137215378733237785712291565808175145990712003
6771357769506161167347360678926941728089685902273818587601796472082322045370567720598891766321002662653409331986887033600173908006711254782611389040906386
[ [ 9.925666, 0, 0 ], [ 0, 9.925666, 0 ], [ 0, 0, 9.925666 ] ]
[ [ 1.9662942859319998, 6.476497064999999, 0.860962194506 ], [ 6.516576904308, 5.501419488492, 8.153358930372 ], [ 8.957923490666, 3.378974625048, 8.147602044092 ], [ 7.395742770258, 9.230432650696, 1.975624411972 ], [ 2.281533438092, 0.624890154362, 1.1771939132659999 ], [ 5.061553674036, 6.496070478352, 5.516526352143999 ], [ 9.48461903129, 7.0560269257420005, 8.10043527926 ], [ 5.931409265278, 1.775195438434, 7.650336103158 ], [ 0.66586330361, 7.517332178758, 5.608884674273999 ], [ 1.51212558677, 8.303573959616, 8.799112834666 ], [ 8.045179096638, 4.27959978089, 2.761935672492 ], [ 9.297381267866, 1.4673509074439999, 1.528125760362 ], [ 3.86038927738, 5.893106120184, 9.223047955192 ], [ 4.362310355668, 6.855766688526, 2.969789044198 ], [ 4.150953223864, 4.732269704486, 1.5414559298 ], [ 0.413185624248, 0.8443962579519999, 3.481943484132 ], [ 0.829964339588, 4.076212958884, 0.80258935276 ], [ 6.343900092905999, 7.589839168888, 9.725127844135999 ], [ 1.855077198402, 2.2768783007380002, 6.103083584414 ], [ 9.864692633762, 8.248933168286, 1.396352618546 ], [ 2.857212140426, 5.164750823438, 5.35961149835 ], [ 6.977703495335999, 7.404705646656, 4.087726731444 ], [ 4.561220702308, 9.637206294708, 2.607829782176 ], [ 3.173165940538, 9.180655435705999, 5.454411534316 ], [ 9.097537908622, 6.707149691508, 3.0066132650579998 ], [ 0.752951097094, 1.4336929740379998, 9.025368391136 ], [ 2.650917098282, 2.545258383712, 2.961630146746 ], [ 8.474900880442, 9.665027936506, 9.464896732948 ], [ 5.404257144018, 4.017701157814, 4.052192847164 ], [ 7.37983192766, 1.576017098812, 3.528296344352 ], [ 5.630770767803999, 0.46471968212, 9.745425831106 ], [ 8.467903285912, 5.706106572743999, 5.441140918874 ], [ 9.218948655134, 5.745908493404, 0.39102161206999997 ], [ 8.244883496558, 1.017390690666, 6.203759614651999 ], [ 9.283286822146, 3.371957179186, 4.880529377527999 ], [ 5.192790829888, 8.532330783918, 7.631060459785999 ], [ 4.040222493968, 2.502200844604, 0.257342742382 ], [ 2.335221365486, 8.174202828972, 3.303748002434 ], [ 0.5826564455319999, 9.919869411056, 6.8244214352979995 ], [ 7.465976782874, 8.001545868902, 6.845185928569999 ], [ 3.6716924410539997, 8.289638324552, 0.43888317352199996 ], [ 5.3685346720839995, 2.254128674266, 2.2029320890379998 ], [ 5.88378591981, 9.735827712084, 4.761212946542 ], [ 2.113343027722, 3.3884536360779998, 8.96843477096 ], [ 1.041033627078, 5.1056037797439995, 3.3033112731300003 ], [ 6.803726421687999, 3.409843446308, 0.09988197695800001 ], [ 0.972715268, 4.929323951584, 7.070121371462 ], [ 6.77883285136, 3.417525911792, 5.945205941017999 ], [ 6.651407151252, 5.837939268555999, 1.390903427912 ], [ 8.839361410296, 9.239693297074, 4.582104303572 ], [ 3.0438642895559997, 0.665684641622, 8.237578206381999 ], [ 4.087518292457999, 3.8927866512039997, 7.277994594499999 ], [ 2.6786494090860002, 7.333886019746, 6.867985183371999 ], [ 4.432494739954, 1.988021568806, 5.288116926152 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_90700_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_680_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_1180862845410269007064997
11808628454102690070649972584231209659032289283653861310120267495157235819647926334506953331199746837061756164629543678117911951894925449965647896291130444
2025-04-16T16:32:50
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-98.904526
[ [ -0.13757855, -0.26007478, 0.34160297 ], [ 0.02740827, 0.46145621, 0.13671943 ], [ 0.00531376, -0.04352114, -0.26509707 ], [ -0.11017316, 0.43482744, -0.02260924 ], [ -0.0711741, -0.0922412, -0.13983877 ], [ 0.19533367, -0.06970427, -0.26174542 ], [ -0.3736483, -0.24584986, 0.06237453 ], [ -0.1039718, 0.07225085, 0.34274044 ], [ -0.23471826, 0.0054195, -0.33224011 ], [ 0.01813234, 0.06347268, -0.06620608 ], [ -0.11562855, 0.22706934, 0.06301624 ], [ -0.25327649, -0.2048207, -0.05166957 ], [ 0.30591771, -0.29248114, 0.2520651 ], [ -0.04598688, 0.19030887, 0.14446407 ], [ 0.32083801, 0.10810738, -0.05394725 ], [ 0.04359457, 0.29434032, -0.43062695 ], [ -0.34838225, 0.03653717, -0.18475627 ], [ -0.03097293, 0.5038482, -0.42048926 ], [ -0.13042301, 0.09161633, 0.14957615 ], [ -0.33371527, -0.42670627, -0.22553982 ], [ 0.24627676, 0.15800676, -0.02948291 ], [ 0.00584837, 0.43849372, 0.15442465 ], [ -0.09341841, -0.16174091, -0.22455971 ], [ -0.04171008, 0.25553943, 0.40707186 ], [ 0.05186444, -0.21713431, -0.19709624 ], [ -0.02183603, -0.28802868, 0.0367304 ], [ 0.23348283, -0.01360041, -0.20213527 ], [ 0.00780141, -0.23275559, -0.03976913 ], [ -0.36027481, -0.37300569, -0.22144351 ], [ 0.13852291, -0.06247769, 0.00107862 ], [ 0.09710876, -0.64179708, -0.09473267 ], [ 0.16212017, 0.18758559, 0.15256525 ], [ -0.40843895, 0.29958364, -0.07999604 ], [ 0.4569194, 0.02672931, -0.14892103 ], [ -0.54834495, -0.08840932, 0.32099312 ], [ 0.42198465, 0.27899727, 0.0311729 ], [ 0.12600955, 0.37666511, -0.28565261 ], [ -0.34587464, 0.02767522, -0.06685194 ], [ -0.25912338, -0.17041774, 0.04042029 ], [ 0.35812989, -0.20540498, 0.30250607 ], [ 0.12472803, -0.09970652, 0.1685808 ], [ 0.10724823, -0.18480599, 0.19272544 ], [ 0.04165884, -0.01920396, 0.02922028 ], [ 0.5668276, 0.24803111, 0.23974642 ], [ -0.21319085, -0.42072917, 0.5375 ], [ 0.31497791, -0.25335413, 0.21129278 ], [ 0.10860675, 0.00316886, 0.0598297 ], [ -0.11402999, 0.14942735, -0.31338333 ], [ -0.2865413, 0.21550562, -0.55465881 ], [ 0.09549546, 0.44114637, 0.18958643 ], [ -0.14355179, -0.09025053, 0.31636311 ], [ 0.04927838, 0.09392967, 0.13178145 ], [ 0.17950806, -0.2442565, 0.23149162 ], [ 0.31504797, -0.28726077, -0.33419112 ] ]
[ [ 0.01598235385385546, 0.0007793014788697634, -0.00009319255321891164 ], [ 0, 0.01401070668400556, 0.0002658266913090635 ], [ 0, 0, 0.014898490609656511 ] ]
true
null
null
null
null
null
0.715101
0.39217
null
CO_9166909837607020599229586
9166909837607020599229586362315081614933796316778954823533171514222168959490161603419148028812939772418041172447254323052075452538989178107279701514859357
3748910488358466701877574427180737222298271792876680435644234930722002530036250472272684678405013413909736937855426912229645297135476446196935290109912546
[ [ 9.925666, 0, 0 ], [ 0, 9.925666, 0 ], [ 0, 0, 9.925666 ] ]
[ [ 0.214880743234, 0.275298272176, 9.743043671266 ], [ 0.08402076269, 9.723956615548, 3.209245736448 ], [ 0.006243243914, 0.10271079176799999, 6.712956206118 ], [ 0.026094575914, 3.083239406578, 0.163088618046 ], [ 9.921278855628, 3.237166634906, 3.464831635948 ], [ 9.50571107154, 3.2097717967459998, 6.947053038728 ], [ 0.336946583702, 6.6543749253860005, 9.635846478466 ], [ 0.046789589524, 6.82057027689, 3.4886433086819997 ], [ 0.176418787484, 6.538195004855999, 6.7584554590620005 ], [ 3.119507790142, 0.111296492858, 9.864504046108 ], [ 3.340552371962, 9.683102574292, 3.2278662858639997 ], [ 3.62673909974, 0.453841152184, 6.6310496102859995 ], [ 3.242129467906, 3.438091891744, 9.878002951868 ], [ 3.539919299238, 3.2657029246559994, 3.1317560619859997 ], [ 3.491472123492, 3.2758767323059996, 6.557569904888 ], [ 3.133562533198, 6.3824315283179995, 0.10158919151 ], [ 3.3462993325759998, 6.416218495381999, 3.335907160274 ], [ 3.1575330165880002, 6.048393164754001, 7.180683365036 ], [ 6.475494572733999, 9.771947210657999, 0.065390287608 ], [ 7.130479346408, 0.156914853794, 3.2302980740339997 ], [ 6.489737903444, 9.814667277121998, 6.493469953859999 ], [ 6.652111873538, 3.2790231684279996, 0.010640313952 ], [ 6.576537852614, 3.444970378282, 3.26678482225 ], [ 6.566532781286, 2.927019349404, 6.192255767758 ], [ 6.483633618853999, 6.823369314702, 0.066412631206 ], [ 6.481817221975999, 7.26985554838, 3.2472709628939995 ], [ 6.468764971185999, 6.768281868401999, 6.710365607292 ], [ 1.71421214653, 1.832486382586, 1.8455783360399998 ], [ 1.975644263304, 1.883365346502, 5.031875932696 ], [ 1.646856577054, 1.7524458119619999, 8.080752683582 ], [ 1.432362934794, 5.324315830053999, 1.875772212012 ], [ 1.4673608331099999, 4.731287063552, 5.0069525853700005 ], [ 1.6417250077319998, 4.407482061634, 8.315167137504 ], [ 1.4430826540739998, 8.236079430816, 1.6179728889939997 ], [ 1.942710903516, 8.413778629213999, 5.003498453602 ], [ 1.6020124180659998, 8.294789745206, 8.07179973285 ], [ 4.938495266967999, 1.292778293836, 1.756862733332 ], [ 5.2459626226500005, 1.3334536731039999, 4.620596036319999 ], [ 5.212026770595999, 1.8415882183080001, 8.360428174464 ], [ 4.89107043482, 5.112472340616, 1.4254248942599999 ], [ 4.964411180894, 5.057791846622, 4.875834537509999 ], [ 5.207967173201999, 4.9219194047479995, 8.127294131455999 ], [ 4.610362674674, 8.227354770402, 1.5026167987419998 ], [ 4.380563655442, 7.884244348114, 5.16392699316 ], [ 4.834027632318, 8.54222667292, 8.01021097532 ], [ 8.059978264644, 1.8356030417099998, 1.5397983435779998 ], [ 8.445560611746, 1.60483130721, 4.893015865356 ], [ 8.123284162392, 1.432829441096, 8.503447095857998 ], [ 8.50217661061, 5.052342655987999, 2.108588633708 ], [ 8.126341267519999, 4.844935939252, 4.964143187912 ], [ 8.231563252786, 5.12625909069, 8.198133609698 ], [ 8.484836472108, 8.177488224418, 1.3566301032139998 ], [ 8.275156777858, 8.404319469515999, 5.03524073347 ], [ 8.13770615509, 8.48520372175, 8.423605038554 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_85200_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_408_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_6401585998518528107423084
6401585998518528107423084042985312541748486586167622060388479201412412810905463145923236351439664136996101084078130563325763359205446470124179557213229411
2025-04-16T17:30:41
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-94.761223
[ [ -0.71584061, 0.44871615, 0.13879115 ], [ -0.15896591, 0.38254717, 0.07585862 ], [ -0.13187053, -0.23295315, 0.17967295 ], [ -0.35223625, -0.10920048, -0.00093677 ], [ 0.35522143, 0.24528725, 0.52761 ], [ -0.12404807, -0.38390533, -0.13898683 ], [ -0.3892368, -0.28521023, 0.38274471 ], [ 0.58117215, -0.09979939, 0.21371117 ], [ -0.20363144, 0.11965444, -0.3149287 ], [ -0.38351873, 0.46794652, -0.08286924 ], [ -0.07274153, -0.30796824, -0.16495833 ], [ 0.18218981, 0.07881845, 0.0688311 ], [ 0.73486295, -0.3346879, 0.1855322 ], [ -0.13025876, -0.15847036, -0.43492987 ], [ 0.00046715, 0.10379773, 0.46380376 ], [ -0.39798106, 0.05061795, 0.1429547 ], [ -0.01295111, -0.07060924, 0.0667733 ], [ -0.01954658, 0.05321988, 0.10843442 ], [ 0.06239474, -0.30245189, 0.10019717 ], [ -0.93137613, -0.287177, 0.39910591 ], [ 0.16109657, -0.04039818, 0.05707861 ], [ -0.03409019, 0.26548329, 0.39419388 ], [ 0.06775798, -0.08989776, -0.28331365 ], [ -0.06211809, 0.22977783, 0.56139654 ], [ -0.40904074, 0.38235, -0.44892489 ], [ -0.09219504, -0.38144736, -0.14497248 ], [ 0.39017435, 0.21774532, -0.27562711 ], [ 0.04966708, 0.1214268, -0.10593057 ], [ -0.1385252, 0.09526836, -0.05585337 ], [ -0.23636758, 0.06438091, 0.15936432 ], [ 0.44034292, 0.37293403, -0.31392407 ], [ 0.65384036, -0.40466151, 0.16464176 ], [ 0.1530523, 0.31933378, -0.05724824 ], [ 0.10928941, -0.27879439, -0.45783203 ], [ -0.08141098, 0.37404651, -0.06862923 ], [ 0.61502911, 0.06307941, 0.2153393 ], [ 0.06839368, -0.08820641, 0.00208114 ], [ -0.11150759, 0.42424859, 0.13268635 ], [ -0.58254105, -0.52670787, -0.04172737 ], [ 0.1195865, 0.69893137, -0.01834515 ], [ 0.08569259, 0.05057371, -0.26657092 ], [ 0.31593814, -0.43290374, -0.18183263 ], [ -0.34281316, -0.06317082, -0.19787408 ], [ 0.06876469, 0.10828725, -0.09299094 ], [ 0.14673909, 0.11118337, -0.2035561 ], [ -0.05186286, 0.1371545, -0.26947005 ], [ 0.05265281, -0.17874799, -0.40731669 ], [ 0.08231491, -0.24573194, -0.70883288 ], [ 0.02342276, -0.26313605, -0.03133344 ], [ -0.09309937, -0.10995942, 0.49937478 ], [ -0.15560569, -0.24890339, 0.02188015 ], [ -0.17505472, 0.34981207, 0.74937214 ], [ 0.58606435, 0.09552862, -0.32712787 ], [ 0.48430794, -0.50705124, 0.08541341 ] ]
[ [ -0.0024483703288850286, -0.0010195659010330256, 0.00045430611116804035 ], [ 0, 0.0027030688962603544, -0.0007852693290280223 ], [ 0, 0, 0.0016494472742215164 ] ]
true
null
null
null
null
null
1.053194
0.472735
null
CO_8795361372844099825745734
8795361372844099825745734112597138465044958991069403653238932163652304397640048319518884023562379538379255359105245277499972411950277983678054904822558080
2788990679951038562845609782144510307103258385601120438765488271661198245764416221544819505252400431995531741475893422976256971218421225807507681618023461
[ [ 10.612305, 0, 0 ], [ 0, 10.612305, 0 ], [ 0, 0, 10.612305 ] ]
[ [ 0.22272044503499996, 7.133241214934999, 5.46366033081 ], [ 6.60974682159, 1.0846624694399998, 6.821685164744999 ], [ 6.01000301682, 9.977667936389999, 8.71314812181 ], [ 9.523652303879999, 5.96311785333, 7.910008879409999 ], [ 0.308892361635, 8.122499062425, 7.661288287125 ], [ 0.274211348895, 2.07865340496, 7.0018927159499995 ], [ 3.822647771745, 1.1627371973249998, 4.487922559889999 ], [ 2.42423250498, 8.544465533834998, 4.169203203825 ], [ 10.186592384925, 0.35850488751, 1.2979804122449998 ], [ 0.53751324825, 3.7623062055149994, 1.4837912604899999 ], [ 5.0848859407499996, 4.022159105745, 8.659693941525 ], [ 3.559420158525, 1.5436446606899998, 7.701317901585 ], [ 2.1955797814499998, 6.087716926335, 5.941511200349999 ], [ 8.561615018714999, 5.899857903225, 1.8920360215349998 ], [ 4.735879066214999, 3.6012008033099994, 5.242128463935 ], [ 10.585551379095, 7.886492011529999, 1.4945839746749998 ], [ 8.95962951774, 10.193638955445, 6.4656529442999995 ], [ 8.45811320805, 2.483863046775, 1.678601343375 ], [ 9.04272386589, 9.279505615049999, 9.459893575439999 ], [ 3.4927748831249996, 4.232452541624999, 0.01704336183 ], [ 0.28958857884, 5.950054105875, 10.10592825462 ], [ 8.325130414095, 7.464886358489999, 4.02921628857 ], [ 5.426697672495, 9.478804702949999, 5.535357063389999 ], [ 2.01423671361, 3.5583483157199995, 3.9864805363349998 ], [ 1.72770447861, 10.251582140744999, 6.6891480876 ], [ 7.234121786264999, 1.635324363585, 4.238745638489999 ], [ 4.49220993111, 3.13133038713, 2.588988540105 ], [ 1.7805643698149998, 4.0999048521749994, 7.976654154809999 ], [ 8.132697487529999, 1.2599246865149998, 9.56255701401 ], [ 9.886094356545, 3.4174805791499994, 9.16962580908 ], [ 5.655074476095, 7.303717282455, 3.0133427801399995 ], [ 1.924170081075, 1.7462017262249998, 2.094943293135 ], [ 7.070925759974999, 6.65253563535, 9.540430358085 ], [ 1.4518800593549999, 2.05912676376, 10.160592237674999 ], [ 7.465427586044999, 4.314379536224999, 4.083211696409999 ], [ 1.6809042135599999, 9.721518730605, 1.911817358055 ], [ 7.60535082747, 9.69156019359, 1.7093345786549998 ], [ 10.444312211849999, 1.43554772196, 3.946450921875 ], [ 3.50450148015, 6.181901133209999, 3.0637618411949994 ], [ 3.56626509525, 6.072583779404999, 8.640475057169999 ], [ 5.03706689442, 1.60689399849, 0.11994027110999998 ], [ 7.393921874955, 4.1271678637199996, 10.38547759293 ], [ 0.049400279775, 9.51482286612, 4.30950848823 ], [ 4.997260138364999, 8.32823981946, 0.37397762819999997 ], [ 7.356428601389999, 7.688413338705, 7.04321703162 ], [ 2.40179809221, 9.849970070325, 9.979005086819999 ], [ 9.800856322785, 4.4128405020149994, 5.91814290474 ], [ 0.365010230475, 5.852251102995, 3.5554511564549998 ], [ 2.5638373772549996, 7.2362230226549995, 0.6660282618 ], [ 5.36142138444, 6.333030968715, 5.41531066923 ], [ 4.91175679698, 10.582601158305, 2.350445148315 ], [ 5.531175815219999, 5.410927787265, 0.63105010452 ], [ 7.107325966125, 3.8533279454999994, 7.368240096855 ], [ 3.4621583831999994, 8.8088498883, 7.500299620274999 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_56700_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_907_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_1212948897391788952532377
12129488973917889525323772953694540282513022570844580732007345419480020792773154968487640317835513866464769868359700074193145376798831118658197440388321197
2025-04-16T16:44:56
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-94.551609
[ [ 0.13906924, 0.15664968, -0.18634319 ], [ -0.01984001, -0.49591902, -0.19890368 ], [ 0.07475858, -0.54443578, 0.15266996 ], [ 0.22362166, 0.26042755, 0.14341127 ], [ 0.80277367, 0.16684108, -0.10517072 ], [ -0.60915138, 0.68341246, -0.79653331 ], [ 0.24756838, 0.37980095, 0.21618552 ], [ 0.77599174, 0.33205691, 0.0758217 ], [ -0.01693308, -0.27952358, 0.01468592 ], [ 0.19908379, 0.16554495, -0.34085848 ], [ 0.13523762, -0.2324177, -0.05903968 ], [ 0.24519457, -0.68916009, -0.42358694 ], [ -0.10192446, 0.11338184, 0.04429819 ], [ -0.06134624, -0.28406304, -0.01105811 ], [ -0.14523893, 0.24171713, -0.23210531 ], [ 0.46063656, -0.41621358, 0.15826338 ], [ -0.02046496, -0.11037233, -0.10516025 ], [ 0.22263269, 0.04535818, -0.0722332 ], [ -0.25238189, 0.90912088, -0.21337509 ], [ -0.26873555, 0.44366191, 0.11747976 ], [ 0.01574418, -0.28200373, 0.21678984 ], [ -0.50599256, 0.20006845, -0.26407755 ], [ 0.51836571, -0.52777677, 0.02253066 ], [ 0.35911689, 0.0099412, 0.27695981 ], [ -0.49409089, -0.35128927, 0.48050477 ], [ -0.13674915, -0.47407055, 0.13822658 ], [ 0.64792635, 0.03421777, -0.02423099 ], [ -0.39964943, -0.54885923, 0.17177899 ], [ -0.8000816, 0.29793772, 0.77949647 ], [ 0.13735985, 0.4314515, -0.81834045 ], [ -0.0187461, -0.03837649, 0.17663008 ], [ -0.07432699, 0.2936766, -0.1836295 ], [ -0.17342308, -0.31952492, -0.10873776 ], [ 0.41993748, -0.35875219, -0.04475023 ], [ -0.00929819, 0.35674971, 0.17479267 ], [ -0.65479677, 0.04335299, 0.65903235 ], [ 0.17996321, 0.23965219, 0.8103643 ], [ 0.00767467, 0.0478433, 0.24822631 ], [ -0.2927965, -0.09466057, -0.32078923 ], [ 0.17532471, -0.1509652, -0.2236071 ], [ -0.51075706, -0.33986784, 0.4422998 ], [ -0.55843092, 0.52634471, -0.16287385 ], [ -0.32064396, -0.13007571, 0.22239926 ], [ -0.1628669, -0.53663734, 0.25872814 ], [ -0.18022582, -0.26263308, 0.17293952 ], [ 0.20995909, 0.56164345, -0.58512404 ], [ -0.59122191, 0.04239543, 0.0983822 ], [ 0.38405626, 0.16881462, -0.13850764 ], [ -0.30303145, 0.17330767, -0.54679276 ], [ 0.36234392, 0.25206875, -0.05358868 ], [ 0.06070475, 0.43401084, -0.01991644 ], [ 0.19590263, -0.23917167, -0.23792792 ], [ 0.26914639, 0.07063192, 0.08475701 ], [ 0.21305123, -0.37531265, 0.11960764 ] ]
[ [ 0.010645184119266361, -0.0003995556680139019, -0.0004780347310383123 ], [ 0, 0.0059237747429250216, -0.0015127845323256387 ], [ 0, 0, 0.007170580097632143 ] ]
true
null
null
null
null
null
1.2135
0.543674
null
CO_9193562793886124874955086
9193562793886124874955086390241586087141568378353544817635902932474947310984904148543783600542809794382855924127128263218371309129987552687728130887236682
12172286227391609100836956910812571120524415846434074855750594646636549501332444948875865564808630499814734220771936834919181141566913666402926337885320148
[ [ 10.280451, 0, 0 ], [ 0, 10.280451, 0 ], [ 0, 0, 10.280451 ] ]
[ [ 6.403374233919, 7.700510138844, 6.685973551458 ], [ 4.031571383708999, 3.8193211923629997, 1.2774488412599998 ], [ 0.7640019965159999, 1.337363309688, 1.2169278262229999 ], [ 7.325201714186999, 4.506137562771, 1.783576004892 ], [ 3.640081529178, 3.606885952899, 8.565558688239 ], [ 5.308074423477, 8.309966115477, 0.033493709358 ], [ 8.845053309576, 5.169134128212, 4.777284457896 ], [ 7.311508153455, 7.744613273633999, 0.983345699052 ], [ 4.517230169399999, 6.33573914679, 7.554620258702999 ], [ 0.336900659721, 2.924901394461, 5.746998278922 ], [ 8.260763876991, 8.358644050961999, 4.4390987418 ], [ 9.274200456119999, 6.992845013808, 7.5214863651299995 ], [ 9.387994768239, 3.050806077858, 2.097407332569 ], [ 4.480138302192, 10.175559558447, 6.7147588142579995 ], [ 6.941936220455999, 0.29033021669099995, 5.397894723864 ], [ 5.211150331449, 3.880654363029, 6.2547189124589995 ], [ 8.634160137761999, 1.3597130101619999, 10.063595166606 ], [ 6.175508037504, 1.480868125197, 8.127560073383998 ], [ 9.219035556054, 0.051124682823, 6.897730281156 ], [ 2.7850564195079994, 8.18200534188, 8.152788300137999 ], [ 2.85313356603, 8.063759594478, 1.242721477782 ], [ 6.638426465583, 2.6402973889770003, 0.33230529812399995 ], [ 9.648552798833999, 2.94956419641, 8.143237761158998 ], [ 9.064725986544, 6.437279161317, 2.062093983384 ], [ 2.7222737052509998, 10.126933025217, 4.456102607754 ], [ 2.4443108711129997, 1.99810845636, 6.9558456706589995 ], [ 0.322528589223, 10.106084270589, 9.178736188134 ], [ 8.181748330605, 2.8198660265939997, 4.521650763329999 ], [ 8.199800802560999, 8.830136375175, 8.490583359095998 ], [ 3.558876246729, 5.236820617595999, 3.52711993359 ], [ 1.8252221118929999, 3.008245010718, 3.1832799694439995 ], [ 6.097171000883999, 0.447024850833, 2.038675116006 ], [ 1.0218459880469999, 6.534295777403999, 4.228513983516 ], [ 0.5345012083919999, 8.910745391466, 5.954797034985 ], [ 9.27214436592, 4.697991339332999, 9.892528461965998 ], [ 5.4485053841369995, 6.139701226671, 1.508532818838 ], [ 10.136164870215, 0.769275867879, 3.7002838502339994 ], [ 1.1951641114559999, 4.980559815518999, 1.261565544465 ], [ 8.66179399005, 10.014022831883999, 2.0273357785529997 ], [ 6.248951579448, 5.635373141963999, 9.514752729068999 ], [ 3.067542652086, 4.685171616936, 5.597798093559 ], [ 1.915330264908, 2.540885427807, 9.898182710016 ], [ 0.541090977483, 7.559133376691999, 9.872224571240999 ], [ 5.312690345976, 8.825633537637, 3.423986449158 ], [ 5.816185714152, 3.10644387867, 3.209412875886 ], [ 3.1016017862489997, 0.190774329207, 2.181737872122 ], [ 1.634673952608, 5.386370338293, 7.5044824991759995 ], [ 3.1548031201739994, 7.511483486306999, 5.416841595057 ], [ 7.557868881218999, 4.1391563034239995, 7.773244329669 ], [ 3.9417099615179993, 1.9584156350489998, 4.660714424007 ], [ 6.161557465496999, 5.530687309431, 4.410056467725 ], [ 0.6135167547779999, 8.763519052694999, 2.779494695517 ], [ 2.953933388085, 5.874331945008, 9.85473752409 ], [ 3.7306111806839994, 0.73669711866, 9.61653947442 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_23700_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_907_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_1216864362667795382999186
1216864362667795382999186525549585456265810894251457640522720513582888921279871517503089604362810491494857593810577140038169065194419352640327239994415597
2025-04-16T20:26:29
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-94.96765
[ [ -0.00803657, -0.60715481, -0.30649604 ], [ 0.18941618, -0.18341895, 0.05497538 ], [ -0.24910549, -0.10039537, -0.49483051 ], [ -0.20797706, 0.24624215, -0.21851846 ], [ -0.29441528, -0.3036183, 0.35404615 ], [ -0.51096864, -0.30411846, -0.42252407 ], [ -0.15650465, 0.13981817, -0.11049687 ], [ -0.16249875, 0.14391208, 0.13373704 ], [ 0.00115559, 0.02093617, 0.0631493 ], [ 0.13091084, 0.19756282, 0.20571092 ], [ -0.23673282, 0.00908822, -0.7340552 ], [ -0.1667099, 0.14601053, 0.01361133 ], [ -0.40006807, -0.83903437, 0.02370223 ], [ -0.12450946, -0.02976513, -0.02019417 ], [ -0.04813474, 0.14658285, -0.07401582 ], [ 0.0991705, -0.13337755, -0.47110238 ], [ -0.22885259, 0.03996503, -0.31514539 ], [ -0.3201451, 0.23842369, -0.08754919 ], [ 0.5462256, 0.89549204, 0.52256931 ], [ -0.460064, 0.05104467, -0.07371134 ], [ -0.17545592, -0.21773825, -0.26741693 ], [ 0.33482105, -0.3140821, -0.23922848 ], [ -0.17453902, 0.51696644, -0.4827926 ], [ -0.70637279, 0.05818696, -0.33296918 ], [ 0.23972064, 0.56485121, -0.22886697 ], [ 0.26074484, 0.56905953, 0.36916812 ], [ -0.24977372, 0.02819893, 0.53943724 ], [ 0.1122746, 0.30829482, -0.10344446 ], [ -0.01522124, 0.00684069, 0.25520998 ], [ 0.35450401, -0.1175254, -0.39533767 ], [ 0.30448093, -0.18557553, 0.30374802 ], [ -0.19704137, 0.28829821, 0.18096727 ], [ -0.105179, -0.37332917, 1.01748378 ], [ 0.49849757, -0.44826823, -1.25848444 ], [ 0.39349031, 0.28381723, 0.2883567 ], [ 0.22005361, -0.24410871, 0.26488831 ], [ -0.42118339, -0.18155799, 0.3375374 ], [ -0.10300254, -0.0211947, -0.37978318 ], [ -0.26608271, 0.06480803, 0.16989636 ], [ 0.31600263, 0.38962179, 0.33806826 ], [ 0.17053259, 0.01151795, -0.12513515 ], [ 0.11450468, -0.46172421, 0.26618508 ], [ -0.50017841, -0.41310168, 0.34116625 ], [ 0.1890598, 0.18844401, -0.05237362 ], [ 0.3618381, 0.09305627, 0.50654317 ], [ 0.27412167, 0.29996585, 0.08608766 ], [ 0.46673226, -0.79099917, 0.01064618 ], [ -0.34221529, -0.16514739, 0.04552576 ], [ 0.29433657, 0.16264416, 0.26371827 ], [ 0.43673713, -0.22461703, 0.23834571 ], [ 0.10379342, 0.22693365, 0.54876517 ], [ 0.50563553, 0.12305255, 0.15054396 ], [ -0.40667005, -0.06548572, -0.29478748 ], [ 0.31887795, 0.26570152, -0.40453068 ] ]
[ [ 0.006562081285863687, -0.0008448846852627848, 0.0010790335394713058 ], [ 0, 0.006462058543102667, 0.0006289421196876824 ], [ 0, 0, 0.012832740668587344 ] ]
true
null
null
null
null
null
1.425913
0.524481
null
CO_2383182331582591461959576
2383182331582591461959576237477126424144172085438942170223681579161269921124920594681557788595473809553826348201780587768394889678174977319612119562476001
11284378651153930604331767581541287997784654363820082691027120057516476295332827924115107737138966607624932140687626664504311875880811837904323493399542923
[ [ 10.280451, 0, 0 ], [ 0, 10.280451, 0 ], [ 0, 0, 10.280451 ] ]
[ [ 2.240552332293, 1.1931491430599999, 6.187238032094999 ], [ 6.689777318327999, 0.777664715895, 4.580722234776 ], [ 1.83063990957, 4.541029413465, 8.680360484556 ], [ 0.906334840611, 6.326939080734, 0.30793034880299996 ], [ 9.648049056735, 0.17827330079099998, 7.786064052065999 ], [ 8.619921713126999, 3.873077670642, 5.976077568555 ], [ 6.313132435041, 5.280265803522, 0.580999688265 ], [ 1.56694634142, 10.041204344328, 3.703511911848 ], [ 0.152489929683, 1.634951524785, 2.452895047698 ], [ 6.172824839792999, 7.174068804036, 8.701723261734 ], [ 9.395797630548, 0.939252844713, 5.406047121507 ], [ 5.542468706277, 1.5120898548839998, 10.196634482997 ], [ 2.40336383478, 9.417479101707, 1.3611419928509998 ], [ 5.556542643695999, 2.9875299019529997, 2.2598590192709995 ], [ 7.250956297065, 9.669884734659, 9.666934245221999 ], [ 4.170449996267999, 9.337250462102999, 9.706637346984 ], [ 6.183824922362999, 6.155687327976, 6.227424315054 ], [ 1.1216794477079999, 5.840108323629, 6.126233835860999 ], [ 2.654422728651, 1.3397997765749998, 0.8315137182329999 ], [ 3.8346596252549996, 8.826445693266, 4.3579551420569995 ], [ 7.709084034978, 0.641479581498, 2.091773645421 ], [ 8.814664296419998, 5.519861994527999, 2.187875301369 ], [ 3.606053236368, 6.298205220189, 9.430689481242 ], [ 0.554753696862, 2.697929597283, 10.068190528202999 ], [ 5.262490903743, 2.488054190118, 5.532301340238 ], [ 0.29940785492399996, 2.559071545626, 7.021702239765 ], [ 1.2356793688469998, 7.194146524839, 2.7573094822589996 ], [ 9.08884392459, 8.840211217155, 3.5591435384549994 ], [ 0.7191483888029999, 3.7011576885689994, 4.141695574820999 ], [ 8.009005912451999, 3.139495528635, 0.609815792418 ], [ 0.339018432627, 8.661465015617999, 5.696418460002 ], [ 5.607492558852, 9.683002590134999, 6.863311331207999 ], [ 4.02017036355, 2.141808600438, 7.675980982758 ], [ 1.5092935722119998, 0.5791594875359999, 9.297321190419 ], [ 3.723527949945, 6.8702300747309994, 1.4173452184679998 ], [ 3.593768097423, 3.962712922911, 0.290247973083 ], [ 3.651852645573, 5.7915948753599995, 3.727311155913 ], [ 3.018669388032, 4.048421042897999, 6.0121927929179995 ], [ 3.5870858042729994, 1.7379102415499998, 3.449852063874 ], [ 7.94380729221, 2.9438071438499995, 3.3341867096729993 ], [ 6.149899434062999, 5.278980747146999, 3.6196028707859997 ], [ 3.5146086247229995, 7.841629889720999, 6.614329088439 ], [ 10.097859909789, 10.14073967091, 0.552111620955 ], [ 7.175538908529, 1.796107874661, 7.7850668483189995 ], [ 1.188800512287, 4.222530761033999, 1.5639547301789998 ], [ 1.3585410387479997, 7.825767153828, 8.267281682924999 ], [ 6.2457749200890005, 8.59507386306, 4.070503451646 ], [ 9.300179155796998, 7.9143949218989995, 9.280882749269999 ], [ 7.854727184294999, 8.314921292859, 6.4089565188119995 ], [ 4.748663682311999, 4.720998988671, 7.791358484331 ], [ 8.84591686746, 5.518381609584, 7.784131327278 ], [ 8.450674648314, 6.279227507643, 4.620219727517999 ], [ 7.779690172446, 7.89487234545, 1.618060743792 ], [ 4.891839523389, 9.822724199676, 2.192840759202 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_69700_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_907_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_6675891209964581983178793
6675891209964581983178793535197245491082023687337804084876995727484956158370739203713124091805844814141243355353819228398528299109882478871008316971536586
2025-04-16T18:08:08
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-97.011467
[ [ 0.26784255, 0.05152493, -0.14628348 ], [ 0.08362531, -0.33277401, -0.38053225 ], [ 0.23294403, -0.03260272, 0.47841067 ], [ 0.08771305, 0.47530644, 0.48721654 ], [ -0.1124012, -0.08601448, -0.2507863 ], [ -0.28252135, 0.07292292, 0.22021252 ], [ -0.36483356, -0.16168505, 0.35517883 ], [ -0.13283431, -0.03368306, -0.27913275 ], [ 0.04990215, -0.16900071, 0.1827723 ], [ -0.15054013, -0.07343848, -0.01308949 ], [ 0.53465921, 0.32358896, -0.14716176 ], [ -0.43054629, 0.61230999, -0.26367459 ], [ 0.25594353, 0.16733018, -0.15141371 ], [ -0.21729159, -0.06991028, 0.00761684 ], [ -0.00937629, -0.83047575, -0.17287044 ], [ -0.85709872, -0.3861078, 0.12573402 ], [ 0.03534328, 0.47514203, 0.50971636 ], [ 0.12256471, -0.05839591, -0.50986839 ], [ -0.10814535, -0.46626967, 0.01141628 ], [ 0.10883073, 0.28471257, 0.36062899 ], [ -0.35528609, 0.4920611, -0.39124175 ], [ 0.40002645, -0.18026362, 0.01832074 ], [ 0.78173209, -0.11706522, 0.1047032 ], [ -0.39283063, -0.22448202, 0.28882584 ], [ -0.08089301, -0.34936989, -0.00393747 ], [ -0.09427314, 0.48912844, -0.25135832 ], [ 0.22038534, -0.30264602, -0.20303377 ], [ 0.02624846, 0.05713732, 0.05199796 ], [ 0.37161517, 0.3122527, -0.2664007 ], [ 0.23977507, 0.02370963, 0.09024443 ], [ -0.03591135, 0.31040177, 0.32165932 ], [ 0.10274965, -0.26528559, 0.40811478 ], [ -0.36144616, 0.10446147, 0.11158278 ], [ 0.48503852, 0.29827178, 0.17253114 ], [ -0.3519234, 0.06943749, -0.07404245 ], [ -0.26720068, -0.31306496, -0.18425336 ], [ 0.5135042, 0.29015716, -0.23578522 ], [ -0.08421503, 0.13394772, -0.22262622 ], [ 0.35506937, -0.18772678, -0.07329581 ], [ -0.39646597, -0.3148502, 0.2081592 ], [ -0.47648678, -0.20554971, -0.17554568 ], [ -0.05142411, 0.38250055, 0.05226189 ], [ -0.21179986, -0.1705398, -0.05603489 ], [ 0.02431891, 0.07996079, 0.18519161 ], [ 0.07537335, -0.14330617, -0.54792959 ], [ 0.12799444, 0.30739135, -0.50691319 ], [ 0.279418, -0.39289791, 0.00137401 ], [ 0.19884735, 0.174412, 0.395188 ], [ -0.15334979, 0.10134409, 0.11347929 ], [ 0.29460888, -0.04664034, -0.12115909 ], [ -0.18772184, -0.09280761, -0.1401152 ], [ -0.14406283, -0.36207346, 0.27565559 ], [ 0.04477867, 0.11052131, 0.24070174 ], [ -0.00997304, 0.16899253, -0.01040898 ] ]
[ [ 0.01204529903224013, -0.0008422392715518521, -0.0030093487118745504 ], [ 0, 0.017262113821252936, -0.0002804717558390177 ], [ 0, 0, 0.01862586262499531 ] ]
true
null
null
null
null
null
0.948423
0.454524
null
CO_4873189808762106986672312
487318980876210698667231266262031952518671498236246969361756029288744268204303906545223365059078948194155727440514572499687689879074000515381345479517396
11924057397597035436254098388990537884791426527085818955910451262373748685783628019437558370394596778917921434663870054645433386888507776213262672934852134
[ [ 9.925666, 0, 0 ], [ 0, 9.925666, 0 ], [ 0, 0, 9.925666 ] ]
[ [ 4.72689991918, 0.611758498244, 5.634661628876 ], [ 2.330774667118, 4.157355278434, 8.37244815599 ], [ 6.485043063426, 3.023883923898, 4.991478472076 ], [ 5.231600183948, 4.626283442938, 9.11215841464 ], [ 2.480215494414, 8.221548255792, 2.1317948408159997 ], [ 6.036571696548, 6.93322658599, 5.67063224246 ], [ 7.236793154934, 4.892003447424, 6.995371180815999 ], [ 4.15006983959, 2.866343753146, 3.82465687978 ], [ 3.3115595015759998, 8.333460139942, 5.832142679612001 ], [ 1.122036987304, 0.15003636725599998, 6.653491541112 ], [ 9.83162031465, 5.975816694961999, 2.723741709724 ], [ 0.901786458764, 7.53134721915, 4.927904581346 ], [ 7.652549526675999, 1.229819794398, 7.000125574829999 ], [ 4.51007374541, 8.137130466461999, 0.253908461946 ], [ 4.905829900162, 6.582602434539999, 1.944626557054 ], [ 7.887440412566, 5.527573618401999, 0.979335687222 ], [ 2.150375687568, 5.984015295078, 9.838349916197998 ], [ 5.036650178042, 2.621695937578, 7.584131910938 ], [ 1.8787995401420001, 0.48155361165599997, 0.6321755932059999 ], [ 7.442274292466, 7.764580518818, 2.1891056363 ], [ 4.2342196359379995, 9.785644629738, 8.511288371997999 ], [ 4.045820569591999, 0.785795125888, 2.1555171825559998 ], [ 8.346601721726, 1.73485753181, 1.64155627141 ], [ 1.430625943244, 2.280084290856, 2.355003217824 ], [ 9.019879497838, 0.224746855238, 9.382206009502 ], [ 0.9894400152099999, 1.815642527384, 8.718992858714 ], [ 0.017786793472, 3.875515992364, 0.67707930619 ], [ 1.862729886888, 8.37934649386, 8.557293833908 ], [ 7.701433431726, 8.704600643013999, 4.917601740038 ], [ 8.913982567284, 8.061169344564, 7.2511952963 ], [ 3.7902346700919995, 2.145412854568, 9.77956019648 ], [ 8.47726318895, 3.839178129138, 3.142346747608 ], [ 6.037891810126, 3.27730602821, 1.68096116543 ], [ 9.682725398984, 7.568925790626, 0.35255965632 ], [ 1.336371818908, 4.1359158398739995, 4.577280429896 ], [ 7.135769726386, 7.7070116560179995, 9.387208545166 ], [ 2.611323616608, 4.332632614328, 1.960080819016 ], [ 6.194141644297999, 5.2544490670799995, 3.7706513310739997 ], [ 2.793568770034, 6.346758684714, 3.856428936646 ], [ 6.891896112766, 1.01375789691, 3.458975493008 ], [ 0.07976265197599999, 9.449194329335999, 2.702153386174 ], [ 5.05112179907, 8.413669446888, 3.6343223085639997 ], [ 6.36523034914, 9.101498249355998, 7.387494541812 ], [ 9.5628829077, 3.3670836771799997, 6.591515682608 ], [ 9.178759633499999, 5.517111966438, 8.795172345264 ], [ 7.2080186492, 2.472652136922, 9.421432241534 ], [ 1.110195667766, 6.222439718064, 6.979460338218 ], [ 3.9518741409019995, 4.803456581038, 5.6113760164399995 ], [ 4.33041919081, 6.671496699236, 7.726753805692 ], [ 8.527298471256, 5.980442055318, 5.132849732913999 ], [ 6.369508311185999, 0.150046292922, 0.754350616 ], [ 2.642529910512, 2.44841366055, 6.073802869713999 ], [ 2.275220714516, 0.272797004344, 4.025482879958 ], [ 9.480489954234, 1.313393902118, 4.693877228398 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_88000_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_680_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_1229432766074505418810520
12294327660745054188105200982347550306781308461118547747456352230859963588579693694409082180616650443744243912122812516136701235859454304900241684874679666
2025-04-16T21:30:02
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-98.272766
[ [ -0.08595574, -0.03469239, 0.37145696 ], [ -0.07026405, 0.01947766, -0.10172229 ], [ -0.09009574, 0.38182452, -0.4442553 ], [ -0.09948953, -0.301612, -0.04794393 ], [ -0.10385269, -0.00387411, 0.01892954 ], [ 0.25813244, -0.1187634, 0.29072722 ], [ -0.06667681, -0.20003344, 0.02579174 ], [ -0.14963149, -0.15084223, 0.05600468 ], [ 0.21208078, -0.10651864, -0.33724922 ], [ 0.38093299, 0.24742397, -0.27983085 ], [ -0.3353185, 0.01569157, -0.09232207 ], [ 0.14741971, 0.47658826, 0.25134409 ], [ -0.17284183, 0.06905194, -0.09535302 ], [ 0.10730077, -0.11330847, 0.14843609 ], [ -0.08861923, -0.00446126, -0.036949 ], [ -0.14542282, 0.15250616, 0.04430037 ], [ 0.08947757, 0.06480161, 0.06180717 ], [ 0.09513602, 0.00431358, 0.09347502 ], [ -0.25826551, -0.20919451, 0.06947844 ], [ -0.00972614, -0.23076178, 0.31887716 ], [ 0.1144003, 0.02623646, -0.12500268 ], [ 0.02719418, -0.2199216, 0.270113 ], [ 0.13304936, 0.06384934, -0.09570384 ], [ 0.06816532, -0.04849325, 0.11966424 ], [ -0.14537905, -0.13189706, 0.02466047 ], [ -0.05502593, 0.07755359, 0.29615265 ], [ -0.03780667, 0.135799, -0.07904406 ], [ 0.09121631, 0.15282187, 0.10333654 ], [ 0.00998353, -0.03923001, -0.09946639 ], [ 0.0937984, 0.06275458, 0.21225928 ], [ -0.12067254, 0.02311459, 0.15944334 ], [ 0.12427793, 0.06167103, -0.34935543 ], [ 0.06655509, -0.23731667, 0.03226632 ], [ -0.24624041, -0.14538975, -0.15940051 ], [ 0.35754473, -0.26363818, 0.09679391 ], [ -0.1364057, -0.0394181, 0.11658277 ], [ -0.06648748, -0.14836759, 0.03001781 ], [ -0.20766745, -0.11542505, -0.06443551 ], [ -0.18118047, 0.04577291, 0.16525325 ], [ -0.06990435, 0.13478181, -0.37159202 ], [ -0.14358747, 0.00999757, 0.15572696 ], [ 0.24673597, 0.05496696, -0.20999307 ], [ 0.08519383, -0.30729574, -0.34036563 ], [ -0.07691044, -0.02128353, -0.0363093 ], [ 0.52575321, 0.27072625, 0.04198032 ], [ -0.09428398, 0.11586188, 0.08316974 ], [ 0.18183191, 0.12477978, 0.15145613 ], [ 0.27729689, 0.31703463, -0.06765642 ], [ -0.32357434, 0.20460846, -0.24657336 ], [ -0.2773307, -0.03940975, 0.15466041 ], [ 0.01630184, -0.05646654, -0.28457415 ], [ 0.20569312, 0.04472933, 0.1415711 ], [ -0.05685513, -0.07112427, -0.14063869 ] ]
[ [ 0.0017452787437403608, -0.00027713864641108613, -0.0008991162405557429 ], [ 0, 0.001519526660415491, -0.00011825288020080938 ], [ 0, 0, 0.002046617200270159 ] ]
true
null
null
null
null
null
0.59285
0.281296
null
CO_1114120775243171407952345
1114120775243171407952345526006014785062274281439359631357018327858030419591540167613813859920333232001425644383320199911244561249256958831374217281892092
10627298135569236136483056648509323771059046965407417933795993575754772141778145174201695945008071890120618251759698417452778471722354336937120264559870963
[ [ 10.280451, 0, 0 ], [ 0, 10.280451, 0 ], [ 0, 0, 10.280451 ] ]
[ [ 10.135835895782998, 0.09809606344199999, 10.20591773025 ], [ 9.989658163014, 0.10636154604599998, 3.197209980549 ], [ 10.084988785137, 9.881045198198999, 7.057200637067999 ], [ 10.129616222928, 3.19557538884, 0.31299861114599997 ], [ 0.031180607883, 3.326620297737, 3.2461346468579997 ], [ 0.23938030153499998, 3.4477856932229995, 6.334001750571 ], [ 0.091938073293, 7.181419326501, 0.255027147957 ], [ 0.280224533358, 6.642600328688999, 3.4476109255559995 ], [ 9.921776345061, 6.976262646344999, 7.289836962747 ], [ 2.9637100969859995, 9.930535289313, 0.10552882951499999 ], [ 3.9376389029219996, 10.209916825689, 3.826599751671 ], [ 3.125884211511, 10.004061074865, 6.858304751571 ], [ 3.5862222463889997, 3.1907641377719997, 10.107143157042 ], [ 3.0754071971009997, 3.7194260499959997, 3.621679521888 ], [ 3.35718407856, 3.1306440603239998, 6.830434448909999 ], [ 3.335194193871, 6.6729482200409995, 10.080013046852999 ], [ 3.3402830171159996, 6.604490696831999, 3.326188518795 ], [ 4.861368266625, 8.363475862931999, 8.410056586412999 ], [ 6.674665055358, 0.010424377313999998, 10.154289305328 ], [ 6.656992960088999, 10.25485267701, 3.267703033056 ], [ 6.677502459833999, 3.371772038529, 10.066072755296998 ], [ 6.606176690795999, 3.7374374001479995, 3.207449309745 ], [ 6.960759726237, 3.446983818045, 6.958765318743 ], [ 6.748303925871, 6.746556249201, 9.961818701706 ], [ 6.6965212941839996, 6.847674765237, 3.488640205497 ], [ 7.132772232368999, 6.747645977006999, 6.663305157002999 ], [ 1.9658381206709998, 1.536475084656, 1.932950957922 ], [ 1.5149683811639998, 1.2104100202889998, 4.965889611942 ], [ 1.5074944932869998, 1.689869694027, 8.599144921655999 ], [ 1.68260141517, 4.953779240664, 1.358212064316 ], [ 2.571726780807, 6.0626286855239995, 6.241323484806 ], [ 1.463720332929, 4.828861480563, 8.888015314305 ], [ 1.678633161084, 8.847726226835999, 2.144306750031 ], [ 1.706781035922, 8.594107500665999, 5.157332170464 ], [ 1.412287236576, 8.579725149717, 8.549994085425 ], [ 4.988917822182, 1.724154998112, 1.66512464847 ], [ 5.348836411691999, 1.9783699904399998, 5.137028279739 ], [ 5.25104876178, 1.5124085488649999, 8.344313102267998 ], [ 5.124527251322999, 5.110371070296, 1.3340735653679998 ], [ 5.233201898844, 5.021712460872, 5.4729522966149995 ], [ 5.042664020009999, 5.135198359461, 8.224453324058999 ], [ 4.819938049095, 8.408576201469, 1.7371700490779998 ], [ 4.84990556376, 8.282784603032999, 5.6218440684479996 ], [ 6.877087135547999, 10.024231319726999, 6.658175211953999 ], [ 7.846019642298, 1.613814917529, 1.6150691325509998 ], [ 8.502189988275, 1.648295550183, 4.948885745987999 ], [ 8.44754939121, 1.578080069853, 8.266962988944 ], [ 8.325859692722998, 5.0148142782509995, 1.6181429874 ], [ 8.803448324379, 4.9846103132129995, 5.204324111985 ], [ 8.952967203723, 4.878773070167999, 8.577134476065 ], [ 8.357338433685, 8.506610582204999, 1.8821346886289998 ], [ 8.556923109399, 8.471369196177, 4.832665247433 ], [ 8.385105931836, 8.669267877927, 8.881661995586999 ] ]
[ true, true, true ]
Li53
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
53
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_8_of_20_of_Vacancy_AIMD_NVT_simulation_at_907_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_6826478291507118210646242
6826478291507118210646242624546202182243985139985313485278163542551213183807831246817905129205226490135682730554712633973778138422067053225655212182313348
2025-04-16T18:07:29
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-3.797713
[ [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.0009447721245889747, 0, -0.0005888262303621302 ], [ 0, 0.0009590573973253674, 0 ], [ 0, 0, 0.0009472805371745941 ] ]
true
null
null
null
null
null
0
0
null
CO_1608761313530939822872517
1608761313530939822872517330226288258292308207746742237903867891803162340332675855632120804769558057039544083675777137389689807778196690477280746304550749
1608761313530939822872517330226288258292308207746742237903867891803162340332675855632120804769558057039544083675777137389689807778196690477280746304550749
[ [ 3.426817, 0, 0 ], [ 0, 3.426817, 0 ], [ 0, -0.034268, 3.426646 ] ]
[ [ 0, 0, 0 ], [ 1.7134085, 1.6962745, 1.713323 ] ]
[ true, true, true ]
Li2
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3 ]
2
1
3
[ 1, 1, 1 ]
[ "test_Li_1x1x1_cell_mode_4_strain_-0.005" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_1286232063107218212746386
12862320631072182127463863934865020989983851493145720350081945443973342814982990639743667741203590225491404319659703645334466162086533010901436692272886206
2025-04-16T16:49:26
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-93.996714
[ [ -0.00935456, 0.12120216, 0.02822815 ], [ 0.13812386, -0.39380734, -0.04026486 ], [ -0.31778694, 0.11112686, -0.10539689 ], [ -0.33051355, 0.18431944, -0.15175216 ], [ 0.18157447, -0.0124023, 0.13239853 ], [ -0.0516809, 0.00021907, 0.07521782 ], [ 0.0034645, -0.63750286, -0.6583332 ], [ 0.88708125, 0.39616755, -0.58293503 ], [ -0.51519894, -0.40209733, 0.3504181 ], [ 0.41607106, -0.03350721, 0.1337192 ], [ 0.00680642, 0.20879307, -0.25421208 ], [ 0.4014022, -0.11124423, -0.03522301 ], [ -0.13242952, -0.072476, 0.10874426 ], [ -0.49484389, -0.10034842, -0.22233248 ], [ -0.27509318, -0.03999805, 0.30237617 ], [ -0.15112835, -0.21948319, 0.23932434 ], [ -0.12326416, -0.55470787, -0.44839603 ], [ 0.75022399, -0.26587062, -0.07079845 ], [ -0.28841581, 0.50550468, -0.09525098 ], [ 0.57110029, -0.02640587, 0.01591427 ], [ 0.23727258, -0.00931321, -0.14362413 ], [ 0.28140752, -0.11112359, -0.1482927 ], [ -0.33498094, -0.41844226, -0.36580992 ], [ 0.04566832, -0.09580531, -0.09413707 ], [ 0.20226503, -0.06327068, -0.32484475 ], [ -0.43867691, -0.44247117, 0.62834118 ], [ -0.03340956, 0.28291229, 0.60252024 ], [ -0.25322898, 0.02643961, 0.50457857 ], [ 0.01870618, -0.13696586, -0.69998482 ], [ 0.05603591, -0.07695285, -0.11531897 ], [ -0.01813846, 0.23748687, 0.15880664 ], [ -0.29618699, 0.0148702, 0.11452057 ], [ -0.39743174, 0.48858468, -0.1341102 ], [ -0.22499086, -0.17295141, 0.11708228 ], [ 0.13261526, 0.28611101, 0.17392504 ], [ -0.02569861, -0.07917041, 0.22548478 ], [ 0.4900978, 0.00312608, 0.61758959 ], [ 0.07842095, 0.48785834, -0.3559527 ], [ 0.53410124, -0.53075074, 0.12239953 ], [ 0.06478759, 0.24817074, -0.26298488 ], [ -0.29773235, 0.0893501, -0.16057294 ], [ -0.24962764, 0.07842593, -0.0674264 ], [ -0.17772693, -0.04061394, 0.07561265 ], [ -0.31799298, 0.09875321, 0.32381816 ], [ 0.86112346, 0.61706578, 0.04044093 ], [ -0.72074532, -0.43207831, 0.49065653 ], [ 0.42676353, 0.00323002, -0.21183907 ], [ -0.38366845, 0.44710516, 0.15568857 ], [ -0.54449811, 0.00755671, -0.44018728 ], [ -0.49585645, -0.15820136, 0.48137473 ], [ 0.43684501, -0.1586786, 0.20446596 ], [ -0.26813681, -0.09157099, -0.18618234 ], [ 0.56482469, 0.31552791, -0.16452643 ], [ 0.38165477, 0.62830452, 0.11704296 ] ]
[ [ -0.0012355068937478283, -0.0019436717897213247, -0.00185020385487827 ], [ 0, 0.00408318118930824, 0.0004043175899524398 ], [ 0, 0, 0.0006877896891603426 ] ]
true
null
null
null
null
null
1.132994
0.505802
null
CO_1080836128076142148445740
1080836128076142148445740694295867905792304807479813998792407092082070882033237745737613572476567096702016323512331762675821010871952615733050542852946079
8428963133958149079281341753786325097956295989161497404323222130981393225665578617864961871792782002534655992409160247299548566397911883902508107065120569
[ [ 10.612305, 0, 0 ], [ 0, 10.612305, 0 ], [ 0, 0, 10.612305 ] ]
[ [ 9.92897868105, 8.179550814105, 5.962343155065 ], [ 5.812985574494999, 4.07446715709, 0.18455859625499998 ], [ 1.011936343275, 4.723674915465, 5.0981407096949996 ], [ 1.802277145845, 1.4901586434899998, 5.388026433075 ], [ 0.7371731545199999, 6.18260154534, 0.9781467641549999 ], [ 0.8085621302549999, 1.7153729802, 0.154207403955 ], [ 6.42052942344, 0.575685709335, 8.232102948465 ], [ 3.3714974615849997, 5.004274871969999, 1.219810173615 ], [ 8.87120779248, 7.612959850154999, 1.2644773653599999 ], [ 4.51825252758, 8.63049949047, 9.02444947668 ], [ 2.0636688302999997, 10.51214606541, 2.4962688313199997 ], [ 3.0501356415749994, 9.36361874448, 4.61159836236 ], [ 3.1830123124799994, 7.95506872644, 1.2727655755649998 ], [ 8.050038243885, 5.195115952785, 6.801012394604999 ], [ 6.392990491965, 1.7976926300849998, 2.921472055755 ], [ 0.16080825766499998, 2.20844189511, 3.01839423732 ], [ 5.602819486274999, 7.365841715924999, 2.803611796425 ], [ 10.280108016585, 6.035164791974999, 7.466722287254999 ], [ 6.715965382335, 2.8567157706449997, 7.344977924295 ], [ 8.266868859645, 6.5795760384749995, 4.143330404235 ], [ 8.4278681388, 1.218918739995, 1.7317583791199997 ], [ 8.658462914145, 5.19098776614, 9.86229095643 ], [ 3.5653099877999996, 6.264517927635, 3.929301436995 ], [ 7.742918137184999, 0.8007408614699999, 5.508454870215 ], [ 4.4475109024499995, 3.195948712275, 4.612648980555 ], [ 1.8905290742249998, 4.116523721805, 2.4670956048749995 ], [ 5.910767352765, 0.9878357986199999, 10.42495536753 ], [ 3.2317970785649996, 4.119060062699999, 6.5460199300649995 ], [ 8.613710823959998, 3.48663035853, 4.8986612126099995 ], [ 8.548307188245, 2.31184819503, 9.69803369964 ], [ 8.293346560619998, 9.52335515934, 9.395996887035 ], [ 1.2262624550549999, 4.258197993555, 9.09826867026 ], [ 7.979084372654999, 7.265757067469999, 8.149517990955 ], [ 9.500294620575, 4.471993490085, 1.8477084235499996 ], [ 5.364955282005, 8.554759469685, 6.57366498459 ], [ 10.178473971599999, 0.19625335636499996, 7.153415206739999 ], [ 9.780215389559999, 2.88064651842, 6.883714087469999 ], [ 0.19384436313, 7.594727910164999, 9.609293605229999 ], [ 5.539113819359999, 6.29634423033, 5.391581555249999 ], [ 6.02643086496, 9.620988365339999, 1.7075623237199997 ], [ 3.4252063371899997, 10.418259003074999, 10.58435218863 ], [ 3.06491858244, 6.3302293201949995, 9.43754406111 ], [ 3.914189514675, 2.1034331371349997, 1.702415355795 ], [ 10.282644357479999, 9.996759473085, 3.7365607535849996 ], [ 3.89564981784, 0.566198308665, 6.721558067069999 ], [ 2.334420567765, 9.603287040599998, 7.4194869177 ], [ 3.2908970051099997, 2.4636890549699997, 9.336058588395 ], [ 6.503729894639999, 6.673463100809999, 10.51781303628 ], [ 6.878567119544999, 4.588452925155, 3.2139259569449994 ], [ 3.0213126211949994, 7.149860084565, 6.287482955654999 ], [ 5.062143771135, 5.620542035624999, 7.963399385864999 ], [ 1.11335814216, 7.43321924037, 3.57089206023 ], [ 10.016073868185, 9.738530255519999, 1.03147359678 ], [ 6.86611888578, 8.737811118629999, 4.43923330455 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_62800_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_907_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_1319035545287623568599157
13190355452876235685991578261441919751988379156283856624664496101820024603562731508913257401380211511985288904112982605372058811392983556247786699228974873
2025-04-17T17:35:57
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-95.803274
[ [ -0.5394547, 0.06855107, 0.49834066 ], [ -0.39456032, 0.12848498, 0.33491148 ], [ -0.23937097, 0.32606019, 0.22963361 ], [ -0.40380787, -0.46238968, 0.34957055 ], [ -0.20768636, 0.24152969, 0.17944279 ], [ -0.02581837, -0.34981474, 0.23529215 ], [ -0.18099138, 0.25713594, -0.15388383 ], [ -0.18466871, 0.00535103, -0.17692115 ], [ 0.22926193, 0.30822604, -0.30672384 ], [ 0.61126471, 0.32177019, -0.52252612 ], [ 0.24134428, 0.00854236, -0.25648346 ], [ -0.45937061, -0.00609027, -0.13025293 ], [ -0.03743634, 0.32890031, -0.09218758 ], [ 0.28415317, -0.34367766, 0.03303992 ], [ -0.02933097, 0.49293718, 0.29953478 ], [ -0.05292735, -0.4755544, 0.20579044 ], [ -0.13269984, -0.12424284, -0.03827051 ], [ 0.2940704, -0.09884459, -0.00651579 ], [ -0.0303429, 0.2920133, 0.75046878 ], [ -0.13103169, -0.11650623, -0.0199555 ], [ 0.22829403, 0.05761747, 0.09300729 ], [ 0.11015724, 0.16330065, 0.1193802 ], [ 0.28009395, 0.08113794, -0.28841927 ], [ 0.36605213, -0.05285904, 0.1497086 ], [ -0.27048755, 0.03125312, 0.21660237 ], [ -0.24947592, -0.14134231, -0.36839969 ], [ 0.15242706, 0.00936963, 0.05895607 ], [ 0.17373937, 0.0230517, -0.07995066 ], [ 0.17358179, 0.17617087, 0.26976094 ], [ -0.11429951, 0.1035945, -0.51147713 ], [ -0.27734739, -0.1824927, -0.18968098 ], [ 0.23314516, -0.29637134, 0.01960497 ], [ 0.4864498, -0.04218971, -0.40855543 ], [ -0.23184944, -0.59870782, -0.15639563 ], [ 0.0116182, 0.24287042, -0.44928726 ], [ -0.56773443, 0.01672238, -0.07521005 ], [ -0.51936834, 0.03911643, -0.44301792 ], [ -0.1240738, -0.08240208, -0.51779593 ], [ -0.02900643, 0.25590084, 0.44500275 ], [ -0.17094805, -0.04124151, -0.31804135 ], [ -0.04048218, 0.20231493, 0.10758428 ], [ 0.12071528, 0.33023686, -0.06896279 ], [ -0.26005406, -0.44219731, -0.1200148 ], [ 0.114837, 0.31039134, -0.02841119 ], [ -0.01398972, -0.11563456, -0.37653184 ], [ 0.64363011, 0.36087569, 0.37379251 ], [ -0.15059839, -0.26784152, 0.42271773 ], [ 0.09509584, 0.02110069, 0.32985511 ], [ 0.22343133, -0.25490855, -0.11288407 ], [ 0.0720629, -0.17907893, -0.4580122 ], [ 0.09623723, -0.12646589, -0.09645777 ], [ 0.50027797, -0.31675601, 0.23277236 ], [ 0.19600635, 0.05367219, 0.2035983 ], [ 0.13126639, -0.14059021, 0.61285799 ] ]
[ [ 0.0016522171685904555, -0.0014202808919180057, 0.0002042588037744509 ], [ 0, -0.0013591217545745379, -0.0006620553166419043 ], [ 0, 0, -0.0015054145209007408 ] ]
true
null
null
null
null
null
0.866149
0.447056
null
CO_5217433229023128198645879
5217433229023128198645879382563663572761312784924084718326412848581740974082971623859351967602094914379697786892495085587119430007359154421676761460682092
9022848803929017262778474138406289288674129859303797876082271187521330309576021407132644538066850945968416620059292792450155623797824456290585409678233860
[ [ 10.612305, 0, 0 ], [ 0, 10.612305, 0 ], [ 0, 0, 10.612305 ] ]
[ [ 3.6890706887099998, 5.936597703134999, 0.27608972688 ], [ 7.171763882084999, 9.361071791279999, 9.296559589185 ], [ 0.18779534928, 2.78505087498, 8.4038843295 ], [ 0.027740565269999996, 4.224281066774999, 3.5947379095649996 ], [ 7.309798133219999, 6.70375061928, 0.105221004075 ], [ 1.3238850487499998, 9.47076057576, 2.64363129855 ], [ 9.81912009969, 6.54148847583, 2.4533102206799997 ], [ 5.72941367262, 9.06254765163, 5.527111302404999 ], [ 6.497893126889999, 7.39187370009, 7.358455551645 ], [ 8.4121619274, 5.987844523979999, 5.880129628229999 ], [ 1.8963021681449996, 2.584828516545, 4.9682567088 ], [ 0.8689885949249999, 8.088115194224999, 6.539461525574999 ], [ 2.1732408794249998, 10.312687792935, 0.039170017754999994 ], [ 5.75076563028, 4.277225856419999, 10.571076195075 ], [ 1.635494160465, 6.394603562325, 3.6916600911299997 ], [ 5.20210946178, 0.40098594442499996, 7.7040558762749995 ], [ 4.57812715239, 2.025772289145, 5.35577563818 ], [ 3.5563319777699998, 4.236018276105, 7.5415602621149995 ], [ 1.4539388465249998, 5.790296466405, 8.50039263117 ], [ 5.723693640224999, 5.327536294574999, 5.249514628215 ], [ 6.871881367394999, 7.745995705634999, 2.834323807095 ], [ 2.72381787513, 9.901662607979999, 5.131335999735 ], [ 9.54899448822, 5.53760687205, 10.308548993985 ], [ 4.347893195415, 8.89807814874, 0.07098570814499999 ], [ 7.67963696247, 4.6519038967499995, 2.701754893035 ], [ 5.050353500279999, 6.69375382797, 9.053166374009999 ], [ 10.354118231654999, 10.391027828444999, 8.995700742434998 ], [ 8.30351314881, 3.0128333894999995, 5.916975551189999 ], [ 2.8131522586199997, 8.622444750975, 8.229110278455 ], [ 7.517852372744999, 0.5310503545049999, 1.8636693302699998 ], [ 4.149061048935, 7.824537374939999, 3.4113997283849997 ], [ 9.147796297694999, 9.34258515597, 0.90879535098 ], [ 3.228401140965, 6.7888825299899995, 6.343685722935 ], [ 9.353303584019999, 3.4763576472899995, 1.075992216255 ], [ 0.312861363705, 1.15746288174, 1.6404607192049998 ], [ 7.16534343756, 0.7040733752249999, 4.85890751808 ], [ 1.197715354605, 4.712277299895, 6.320137018139999 ], [ 1.5014925852299998, 4.3002227213549995, 1.477307142135 ], [ 2.8369238218199997, 2.83473768699, 9.776288836709998 ], [ 9.599349875445, 9.034626677174998, 4.639073620005 ], [ 5.940460582155, 2.8685697153299996, 7.53057652644 ], [ 5.701906578059999, 2.443430164725, 2.929813327485 ], [ 0.16362051848999998, 1.1331288663749999, 6.190327303379999 ], [ 2.9140540545599998, 1.2508936149599998, 2.570926396995 ], [ 5.048252263889999, 1.4661323849699999, 0.258186768345 ], [ 9.187932035205, 1.229509820385, 3.5161007295149993 ], [ 5.131611919665, 10.310798802645, 2.38220777718 ], [ 8.276165238825, 10.210544357309999, 6.825272123835 ], [ 9.20708724573, 7.81420098987, 8.510304524039999 ], [ 2.47137236379, 1.0626313242599998, 7.99717835268 ], [ 1.0524328991549998, 7.66615933512, 0.36890494641 ], [ 3.516461547885, 4.683135910364999, 3.07143453771 ], [ 7.8335790588, 1.65384283581, 9.161793927989999 ], [ 7.457723052614999, 4.980195551925, 8.042981061059999 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_77400_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_680_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_7838507232970577421180233
7838507232970577421180233004279735889146280956989239291765996132075934835824905580759668802062301361902557872038513440912183157347829312883539196548335141
2025-04-16T16:29:25
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-98.963084
[ [ 0.06746337, -0.10054198, 0.0076228 ], [ 0.42766001, 0.28867401, -0.03904046 ], [ 0.53078196, 0.27074863, 0.33476358 ], [ 0.0609196, -0.15921049, 0.21870537 ], [ 0.28328518, -0.3823926, 0.30390566 ], [ -0.16563941, 0.06077717, 0.00689251 ], [ -0.02639985, -0.15631774, -0.01264649 ], [ 0.12900833, -0.17044823, 0.18741554 ], [ -0.32320777, 0.47859583, -0.04138143 ], [ 0.20908792, 0.18967545, -0.18157758 ], [ 0.16201557, 0.38406977, -0.17794584 ], [ -0.14426369, 0.06619642, -0.22407315 ], [ 0.26513028, 0.04046201, -0.06531612 ], [ 0.14995045, -0.1719968, 0.03663354 ], [ 0.43707503, 0.39077457, 0.15995903 ], [ 0.2919046, -0.22145753, -0.20374845 ], [ 0.45428746, 0.56663635, -0.39816018 ], [ 0.0881905, -0.34080224, 0.09647684 ], [ 0.06689159, 0.05857703, 0.35624092 ], [ 0.0587039, -0.17195338, 0.20377544 ], [ 0.24970812, 0.30700787, -0.34274782 ], [ 0.12376561, -0.13623974, -0.28315545 ], [ 0.15918141, 0.52689508, 0.28175043 ], [ 0.05531034, -0.10108238, 0.3271419 ], [ -0.28520021, -0.34544041, 0.12573074 ], [ -0.09753427, -0.33711756, -0.09374186 ], [ -0.02292712, -0.02916992, -0.39108138 ], [ -0.32942612, -0.15014757, 0.15639866 ], [ -0.57275709, -0.23981553, -0.51644068 ], [ 0.00852749, -0.02098815, 0.06152431 ], [ -0.04130869, -0.13862788, -0.25424728 ], [ -0.37034607, -0.40327954, 0.25746934 ], [ 0.51838229, -0.10518685, 0.14732525 ], [ -0.0991811, 0.10079966, 0.02484609 ], [ -0.44421658, 0.30010146, 0.04875666 ], [ -0.25530688, 0.04949684, -0.36181665 ], [ -0.28844506, -0.24421577, -0.08364732 ], [ -0.5290455, 0.08081058, 0.28962513 ], [ -0.15697121, 0.39636901, -0.12430307 ], [ -0.15496251, 0.10013724, -0.01898204 ], [ 0.06536627, 0.15769427, -0.14389454 ], [ -0.18861725, 0.05164796, 0.47981106 ], [ 0.03236582, -0.06485906, 0.23018763 ], [ -0.02136316, -0.09680566, 0.12201412 ], [ 0.01334728, -0.50063254, 0.68760674 ], [ 0.14681497, 0.09312418, -0.29964983 ], [ 0.26892967, -0.22618789, 0.05714446 ], [ -0.09757381, -0.09213971, -0.07637589 ], [ -0.32482336, 0.29225261, -0.28422586 ], [ -0.29724923, 0.22848283, -0.12857787 ], [ -0.10107657, -0.33459051, -0.2184897 ], [ -0.19300381, -0.03435367, -0.14285926 ], [ -0.44221509, -0.135781, 0.01876348 ], [ 0.64900639, 0.13177553, -0.12036104 ] ]
[ [ 0.01535662103077918, -0.00007966810796194587, 0.00019198897050838807 ], [ 0, 0.01494748613797773, -0.0006172071899952169 ], [ 0, 0, 0.013980674682929439 ] ]
true
null
null
null
null
null
0.850655
0.4049
null
CO_5097708595162145316978646
509770859516214531697864604622038902734491573845351517416395560230020126299647168410892939803897237974839581003656038389126249020973905836849726591229665
10784878014975562414248571621686860192090588176242637834806872329240622567831631922575908115797366719620673508952966972871339045127942345408977304374491869
[ [ 9.925666, 0, 0 ], [ 0, 9.925666, 0 ], [ 0, 0, 9.925666 ] ]
[ [ 9.721266760061999, 0.133758275016, 0.217798889038 ], [ 9.616660166088, 9.674437467874, 3.532663637392 ], [ 9.210998196668, 9.322403871852, 6.500338514731999 ], [ 9.836007459022, 3.38534690262, 9.788155823236 ], [ 0.148358929702, 3.511710556466, 3.2030719721959997 ], [ 0.150095921252, 3.2750032736979997, 6.609421584072 ], [ 0.176835665456, 7.2607537126579995, 0.043663004734 ], [ 0.260260888186, 6.812788554746, 3.355540127622 ], [ 0.22380391696799998, 6.437181501974, 6.511405632321999 ], [ 3.05124898506, 0.025965542255999997, 0.061410095542 ], [ 3.464593419964, 9.724532304176, 3.5364056134740003 ], [ 3.6616079643979997, 0.266196436454, 6.57495967172 ], [ 2.7266201528639997, 3.1166889009979997, 9.683062871628 ], [ 3.1515478399899997, 3.2323824638939995, 3.411610214856 ], [ 2.967396958692, 3.009571113526, 6.6279428768279995 ], [ 3.063467479906, 6.781641814838, 9.878985592802 ], [ 3.4104985402640002, 6.191015059508, 3.454737233626 ], [ 3.564217329606, 6.754703557314, 6.65242949485 ], [ 6.567773489535999, 0.232538503048, 9.90343250816 ], [ 6.589689360064, 9.851759490964, 2.877420796402 ], [ 6.5519222009339995, 9.822945282566, 6.618940297766 ], [ 6.781949510484, 3.665965331772, 0.14161940248799998 ], [ 6.578820755793999, 3.3167307735619995, 2.9482801259760003 ], [ 6.912620903374, 3.505358130226, 6.598662162127999 ], [ 6.435464361756, 6.701938716857999, 0.133708646686 ], [ 6.488229202212, 6.459434845146, 3.156302234004 ], [ 6.675169195656, 6.532249530921999, 6.9236483183 ], [ 1.7369816243339997, 1.6073027980439998, 1.791076504034 ], [ 1.702539563314, 1.3727493847980001, 5.201962145272 ], [ 1.280281880342, 1.23286697386, 8.066628460863999 ], [ 1.666896496708, 5.156859918968, 1.654985697508 ], [ 1.927494857538, 5.12571317906, 4.9872997666900005 ], [ 1.390357516282, 5.14352974953, 8.230272916206 ], [ 1.840198625068, 8.334393152546, 1.9265122166039998 ], [ 2.117253740126, 8.11954218631, 5.126894333314 ], [ 1.8078409539079998, 8.413828257543999, 8.19289285805 ], [ 4.903467591654, 1.8661641673239997, 1.570716793168 ], [ 5.538293337681999, 1.5896450382299998, 4.661370672248 ], [ 5.115628702404, 1.675085171158, 8.41210119166 ], [ 4.6438419460919995, 4.7360017549019995, 1.391399711212 ], [ 4.985006937843999, 4.541746545615999, 5.104948685788 ], [ 4.871477170136, 4.73032427395, 8.019024966727999 ], [ 4.795059467602, 8.366820303368, 1.364600413012 ], [ 5.256076876304, 8.193706762662, 4.8403205045619995 ], [ 4.818503890693999, 8.651577735242, 8.002667469159999 ], [ 8.284397572904, 1.732594479962, 1.897410163892 ], [ 8.211017124166, 1.843781790494, 4.828082158384 ], [ 8.27314186766, 1.727800383284, 8.223602868654 ], [ 8.673056876466001, 5.106874264991999, 1.8333796925259997 ], [ 8.558465062496, 4.832568559416, 4.926167589796 ], [ 8.535904023678, 5.57678507043, 8.67959789036 ], [ 8.281270988113999, 8.13105595887, 1.7584706912239998 ], [ 8.23919608994, 7.802099536298, 4.787972542078 ], [ 7.589283331591999, 8.339326208548, 8.604152903094 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_56400_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_408_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_1596750457118931726821332
159675045711893172682133207863909504073754170720006589197160607207588749516880582584130023795573243117363396381906790702969420630993407026036378327379870
2025-04-16T15:44:44
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-100.220207
[ [ -0.17343423, 0.55149631, 0.04551879 ], [ -0.02566962, -0.09734451, -0.33205827 ], [ 0.25674002, -0.20559128, 0.2573222 ], [ -0.13606131, -0.08618735, -0.04374203 ], [ 0.02974302, 0.17568234, -0.19964866 ], [ 0.01884175, 0.02211126, -0.07393641 ], [ -0.01375991, 0.21946731, 0.32768913 ], [ -0.04558242, -0.00620081, -0.12413257 ], [ -0.0318851, -0.08928562, -0.1293902 ], [ 0.08502226, 0.02394311, 0.24108712 ], [ -0.00674204, -0.07396914, -0.13631756 ], [ -0.09071061, -0.18362779, -0.33236931 ], [ -0.55761922, 0.39702769, -0.09239003 ], [ 0.02281699, -0.02234307, -0.02665281 ], [ -0.15207115, 0.0016501, 0.44193126 ], [ -0.04200011, 0.1566868, 0.04529327 ], [ -0.10073884, -0.0843968, -0.130453 ], [ -0.20679028, 0.22076881, 0.09069505 ], [ -0.1043446, 0.40332674, -0.14312851 ], [ -0.13437273, 0.35643751, 0.21346498 ], [ -0.18198499, 0.13699064, 0.16135447 ], [ 0.12134571, 0.00140036, 0.3000461 ], [ 0.41632881, -0.08736839, 0.5546194 ], [ -0.17278216, -0.06593894, -0.21634213 ], [ 0.05565523, 0.18161798, -0.04645301 ], [ -0.28006267, -0.14471262, 0.21811747 ], [ 0.31918007, 0.04358497, 0.0448194 ], [ -0.33804122, -0.0685232, -0.1656445 ], [ 0.26829855, -0.19792346, 0.33595508 ], [ 0.17555502, 0.1549787, 0.10847348 ], [ 0.23367246, 0.06829096, 0.21930216 ], [ 0.02509541, -0.12861211, -0.27690297 ], [ 0.21595464, -0.1314567, -0.01283524 ], [ 0.30773785, -0.29143901, 0.15219364 ], [ -0.1642064, 0.15204027, 0.22076519 ], [ 0.2818713, -0.33297953, -0.11794843 ], [ 0.17618584, -0.28243802, 0.0216728 ], [ 0.24196857, -0.02847331, -0.15515181 ], [ 0.18785936, -0.26051217, -0.10067227 ], [ -0.30394053, 0.33331835, -0.26927483 ], [ 0.14784282, -0.0456617, -0.20899181 ], [ 0.04195106, -0.19905488, 0.04870189 ], [ -0.30735953, 0.08164346, -0.00323817 ], [ 0.33526325, 0.03100875, 0.15250623 ], [ -0.08362729, -0.13833034, -0.24339034 ], [ -0.0296695, -0.22203579, 0.05661014 ], [ -0.60514885, 0.41286784, -0.1343757 ], [ 0.15739968, -0.25395626, -0.11783378 ], [ 0.22436729, -0.09567454, -0.13819272 ], [ -0.18809522, 0.0855929, 0.03346045 ], [ -0.05053069, 0.02913566, -0.23077935 ], [ 0.49584661, -0.44253512, -0.13207165 ], [ 0.12076059, -0.10387761, -0.08012093 ], [ -0.43607294, 0.12938123, 0.12283933 ] ]
[ [ 0.013668506727470033, 0.00009583359787345612, -0.00004975237995933188 ], [ 0, 0.013547655394672953, -0.0005381772076847921 ], [ 0, 0, 0.014566691691173628 ] ]
true
null
null
null
null
null
0.744796
0.334964
null
CO_8330788817370221461233893
8330788817370221461233893216191309234722925314523443768688779346421718288425951274241140915182659190419787927741012120923245022462668345834456517873541967
2754390866236392272221769984486042678888843846516588444964393241232330504395033111612187552002039570443337386134014058204317219906944737595070034926681071
[ [ 9.925666, 0, 0 ], [ 0, 9.925666, 0 ], [ 0, 0, 9.925666 ] ]
[ [ 9.81544147907, 9.714775374498, 0.12120230752599999 ], [ 0.057787227451999996, 9.882509204231999, 3.382974668446 ], [ 9.861039988674, 0.019732224008, 6.372356977328 ], [ 0.02818889144, 3.2175138162259995, 0.05741997781 ], [ 0.12225442812199999, 3.474022802664, 3.5453585642059995 ], [ 0.025796805934, 3.2847502777099997, 6.64493561702 ], [ 9.787361769956, 6.5064030966579995, 9.822399370936 ], [ 0.107485037114, 6.651734698229999, 3.2890381654220002 ], [ 9.915234125033999, 6.686881481535999, 6.721710643529999 ], [ 3.255598596668, 9.91191895259, 9.780840607394 ], [ 3.342279437846, 9.922460009882, 3.253166808498 ], [ 3.2942193630739998, 0.104150013338, 6.8862484088119995 ], [ 3.619781207874, 3.023387640598, 9.848285507863999 ], [ 3.219419544098, 3.558093193684, 3.303628894442 ], [ 3.2521444648999998, 3.3279368504759996, 6.347741325647999 ], [ 3.3764535058839997, 6.503058147216, 9.89335795717 ], [ 3.337892293474, 6.5637238178079995, 3.156828294302 ], [ 3.4494964819779996, 6.807577580096, 6.903211372005999 ], [ 6.79248064211, 9.924961277713999, 0.179019311976 ], [ 6.604538156399999, 9.789475936814, 3.3448005570099997 ], [ 6.691576321554, 9.813873223842, 6.375701926770001 ], [ 6.597024427238, 3.2779710478319997, 9.734457970176 ], [ 6.221079901822, 3.224223566442, 3.2530774775039997 ], [ 6.772341465795999, 3.3346068980279995, 6.555416035366 ], [ 6.647923242486, 6.453538999541999, 9.892355464904 ], [ 6.678107192791999, 6.620836099972, 3.316373449586 ], [ 6.444119542508, 6.679407455038, 6.671258483252 ], [ 1.868169151856, 1.7235621239019998, 1.7508874824 ], [ 1.595183559858, 1.7455673254239998, 4.728904903712 ], [ 1.377146454836, 1.5194904309419999, 8.242749478368 ], [ 1.503252041366, 4.873611188326, 1.4034296184039998 ], [ 1.724217217858, 5.306558813580001, 5.29003257969 ], [ 1.58627031179, 4.94541345617, 8.295583798486 ], [ 1.547798430374, 8.376557381714, 1.506527511146 ], [ 1.827255556604, 8.229677376245998, 4.877114948424 ], [ 1.4124024204680001, 8.44167967634, 8.325886856783999 ], [ 4.920768027492, 1.6088909046039999, 1.6210597711199999 ], [ 4.716259605228, 1.597923043674, 5.0169576566980005 ], [ 5.018893161567999, 1.780902696384, 8.105715733572 ], [ 5.139708368119999, 4.752815833106, 1.6422212910319998 ], [ 4.834722428938, 5.112085239641999, 5.102506971952 ], [ 4.931706111424, 4.945492861498, 8.158917303332 ], [ 5.1270531439700004, 8.141884860475999, 1.6234022282960001 ], [ 4.685867215936, 8.230600463183999, 4.87866335232 ], [ 5.221515707292, 8.5216805443, 8.550087800392 ], [ 8.332805045986, 1.93495895837, 1.818391936866 ], [ 8.549154787788, 1.5124630594139998, 4.901958890422 ], [ 8.191413933816, 1.644395011886, 8.282799540677999 ], [ 8.129577034636, 4.931686260092, 1.838670072504 ], [ 8.367892275296, 4.9723120110300005, 4.98243619035 ], [ 8.345559526796, 4.836151724842, 8.35860185192 ], [ 8.043898685723999, 8.410622267426, 1.7994537661380001 ], [ 8.270729930822, 8.15110580419, 4.956996708392 ], [ 8.444041984848, 8.279434739904, 8.168515422354 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_67000_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_300_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_8268282423304893504306762
826828242330489350430676270420652909598342955551814349065785490552418285830296036158071267410506014439470755297740060618201959448116558519501629509271280
2025-04-16T21:13:40
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-95.135347
[ [ 0.01133154, -0.45482688, 0.01110301 ], [ 0.58701277, -0.0639355, -0.17839244 ], [ -0.13889797, 0.70012859, -0.03524443 ], [ 0.1197629, 0.80691951, 0.34841811 ], [ 0.16105707, 0.01011575, -0.31761031 ], [ 0.30616285, 0.29736333, 0.10049358 ], [ -0.3884118, -0.26064164, 0.10041873 ], [ 0.30447215, -0.2209956, -0.08883278 ], [ -0.18459377, 0.08867871, 0.34007757 ], [ 0.42744856, -0.01337675, -0.05729053 ], [ 0.00092893, -0.65902904, 0.16716583 ], [ -0.00948938, -0.24456119, 0.07192899 ], [ 0.20153765, 0.66155594, 0.60323596 ], [ 0.10718223, -0.50613616, 0.2158462 ], [ 0.52902075, -0.04447235, 0.01650726 ], [ -0.18959305, 0.39367728, -0.10543167 ], [ 0.34615208, -0.00543095, -0.38808214 ], [ -0.19205424, 0.54344414, -0.17511297 ], [ -0.41233437, -0.14258851, 0.20049388 ], [ 0.56367232, -0.19800413, -0.04348866 ], [ -0.64852511, 0.1029795, -0.09123509 ], [ -0.13462877, -0.17375076, -0.25276718 ], [ 0.44302601, -0.65539585, 0.2923823 ], [ -0.08259504, 0.47593609, 0.31832018 ], [ 0.26151172, -0.35883496, -0.11481995 ], [ -0.18832481, 0.01564729, 0.10898695 ], [ 0.2771782, 0.1626897, 0.00612506 ], [ -0.13194954, -0.40064579, 0.09043302 ], [ -0.14774962, -0.02487459, -0.20736928 ], [ 0.2973523, 0.10813354, 0.11225488 ], [ 0.47835159, -0.27999868, -0.37343093 ], [ -0.18885151, 0.28061307, 0.16244747 ], [ -0.02090233, 0.29084185, 0.33353776 ], [ -0.23441536, -0.09808316, -0.18549503 ], [ -0.38062337, 0.51444373, 0.71125868 ], [ -0.29598981, 0.37682965, -0.59813253 ], [ -0.37755511, 0.22365103, -0.3409875 ], [ -0.47396796, -0.46073998, 0.08540273 ], [ 0.44277226, 0.04789833, -0.15402436 ], [ -0.01256274, -0.2374374, -0.12387038 ], [ 0.04560055, 0.03196626, 0.37793667 ], [ -0.41070767, 0.16150355, 0.18327578 ], [ -0.05735638, 0.04545833, 0.30112996 ], [ -0.18730289, -0.72635411, -0.03627425 ], [ 0.0287341, 0.3492813, -0.05629824 ], [ -0.39162106, -0.21098968, -0.16423503 ], [ 0.19286937, -0.09653111, -0.40983289 ], [ 0.20318278, 0.09884724, -0.2772431 ], [ -0.27118513, -0.74611479, -0.56210228 ], [ -0.21179519, 0.30865597, -0.1925404 ], [ -0.22143069, 0.47300479, -0.22557515 ], [ -0.3707497, -0.01029076, 0.15901018 ], [ 0.57038265, -0.38498531, -0.1106043 ], [ 0.04946097, 0.10876118, 0.44813302 ] ]
[ [ 0.008382558549190384, 0.0024577943398236364, 0.0009454734829694502 ], [ 0, 0.00562680913762089, -0.0029667160088920953 ], [ 0, 0, 0.009057391433382724 ] ]
true
null
null
null
null
null
0.972722
0.514479
null
CO_5580066700277510822894655
558006670027751082289465531447914105265752803195090944588262547311985141652357264975289491479708782141465110807402943441559687855599069394545693384133200
673659297871842738050738194699325803965679399788104464105287547387301721349127647824817135369311811401353680092598370172980071922802945612466197632006483
[ [ 10.280451, 0, 0 ], [ 0, 10.280451, 0 ], [ 0, 0, 10.280451 ] ]
[ [ 4.533802256412, 9.798174482688, 4.708014779058 ], [ 9.308927819597999, 7.41857905062, 9.910231398588 ], [ 7.894142433428999, 4.550425745679, 6.415330398432 ], [ 2.121525270615, 7.077391442832, 7.356978588228 ], [ 1.409295625335, 9.312680184212999, 5.538880828878 ], [ 0.289929279102, 0.7059688506209999, 3.3393783374279997 ], [ 4.019512414686, 4.020180644001, 6.007103969673 ], [ 5.822168936633999, 1.256445879867, 9.018104141259 ], [ 3.097592410359, 7.15272658776, 1.637747807457 ], [ 4.351591542887999, 2.2553356208309996, 1.637223504456 ], [ 1.467143723112, 6.432200618523, 4.932313658976 ], [ 0.9865531997639999, 9.662431407684, 8.423914634361 ], [ 6.2879453300909995, 0.07414261261199999, 1.1753022801239998 ], [ 0.978030705885, 3.9026545281689997, 2.8542027329339996 ], [ 9.329108344910999, 7.994644122404999, 6.715540128533999 ], [ 8.586900904515, 9.900845346825, 9.213946732809 ], [ 7.092164450918999, 3.0353442795539998, 2.125904742741 ], [ 3.981073808397, 5.9575933176569995, 9.64388547408 ], [ 8.208672831773999, 6.605981362226999, 1.7206699252229998 ], [ 1.575037056357, 1.637274906711, 0.745815878697 ], [ 9.723209433995999, 2.705331522003, 0.752128075611 ], [ 8.001018002025, 10.163428626266999, 4.185706185552 ], [ 2.036033040099, 4.831688604588, 7.968099997923 ], [ 3.513179642034, 0.39399828457499997, 6.840735460812 ], [ 7.191154913597999, 7.24535345127, 8.345639280447 ], [ 0.8614606719959998, 3.438317397852, 5.699235303576 ], [ 0.894954381354, 2.111728000812, 8.345639280447 ], [ 3.5914344350459997, 10.262234040828, 2.1202710555929998 ], [ 8.989318878458999, 9.563317579592999, 1.684513579056 ], [ 5.516212434422999, 8.030954675336998, 2.8803150784739997 ], [ 8.2891276413, 2.5952895744989997, 4.802327636532 ], [ 7.366559968559999, 4.177574348811, 9.587939259737999 ], [ 6.198515686842, 4.66444622772, 3.966485848428 ], [ 4.025485356717, 3.0092936167199995, 9.025187371998 ], [ 6.920059420727999, 9.791913688028998, 6.479994435222 ], [ 0.8960235482579999, 5.414220080052, 0.927759300495 ], [ 3.0888643074599997, 4.05142293459, 1.0103832851819998 ], [ 6.224144851184999, 2.564499623754, 6.386791866456 ], [ 5.362458009267, 5.127714191132999, 7.781818225803 ], [ 2.824224937818, 1.991549528622, 4.324348347738 ], [ 8.438697922899, 2.376521577219, 7.859301984989999 ], [ 9.290217398778, 5.055298694288999, 3.790258357386 ], [ 5.717565347708999, 1.594744680924, 3.805977166965 ], [ 6.111892606716, 8.464090636868999, 10.235916086267999 ], [ 3.45711006228, 4.550158453953, 3.491395366365 ], [ 1.4342359994609999, 9.202113933707999, 0.9436734386429999 ], [ 9.549284763978, 0.622142053167, 6.518926503159 ], [ 4.150259190503999, 6.7547189272949995, 5.335502666745 ], [ 7.280235021513, 7.596276646155, 5.3174296338869995 ], [ 4.925919218454, 7.929024003671999, 7.502436689426999 ], [ 0.372676629201, 7.457706447125999, 3.0300909690929996 ], [ 9.915680037618, 5.359579482987, 7.813389490824 ], [ 5.297464998044999, 5.715612062019, 1.521064688607 ], [ 3.6359899096799997, 9.429414705317999, 9.311189518817999 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_90400_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_907_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_8348200382012793376761715
8348200382012793376761715514295269465763407297744402737370716835945276469940937029552399703941064885003599810329607671837519630486635519882467710836163243
2025-04-16T20:49:43
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-3.797589
[ [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 0.0014055707346893776, 0, 0 ], [ 0, 0.0014792631157085475, 0 ], [ 0, 0, 0.0014055707346893776 ] ]
true
null
null
null
null
null
0
0
null
CO_3544094142307566390845747
3544094142307566390845747416005647143045327911445557183918209209186070838336018919494248821557733576398441332787155643245946948011746643228713698796256094
3544094142307566390845747416005647143045327911445557183918209209186070838336018919494248821557733576398441332787155643245946948011746643228713698796256094
[ [ 3.426817, 0, 0 ], [ 0, 3.40964, 0 ], [ 0, 0, 3.426817 ] ]
[ [ 0, 0, 0 ], [ 1.7134085, 1.70482, 1.7134085 ] ]
[ true, true, true ]
Li2
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3 ]
2
1
3
[ 1, 1, 1 ]
[ "test_Li_1x1x1_cell_mode_2_strain_-0.005" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_8685449793500248361287421
8685449793500248361287421396313132996212182501119180343220988638244324330811582091196354364356363699202997455956181475737571796683002969920807091210039841
2025-04-16T21:13:40
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-98.4782
[ [ -0.18709744, -0.11765544, -0.05007246 ], [ -0.19890839, 0.13708296, -0.06809436 ], [ 0.09965283, -0.15756874, 0.02798702 ], [ 0.24438184, 0.158428, -0.19339399 ], [ -0.11966545, 0.0106636, 0.14660839 ], [ -0.05824871, 0.24867832, -0.32906291 ], [ 0.25446972, -0.37625824, 0.08922738 ], [ 0.150602, 0.00529101, -0.21849872 ], [ -0.3337178, 0.30122617, 0.37135141 ], [ 0.15626176, -0.05489103, 0.17452551 ], [ -0.08322354, -0.13113051, 0.17775124 ], [ -0.1241856, -0.1035445, -0.09285537 ], [ 0.10366096, -0.15409187, 0.04981227 ], [ -0.18456343, 0.04912399, -0.01213247 ], [ -0.22524369, -0.06394956, 0.26038718 ], [ -0.3129902, -0.1347362, -0.1736293 ], [ 0.00926617, -0.26664411, -0.14083427 ], [ 0.44024589, 0.20921563, 0.14324893 ], [ 0.10216421, 0.0396146, 0.06030113 ], [ -0.16002765, -0.06115917, -0.0149831 ], [ -0.37400692, -0.32610021, 0.113087 ], [ 0.23371463, -0.01736865, 0.08021875 ], [ 0.05988256, 0.01589902, 0.02974726 ], [ 0.08868776, 0.07095175, -0.18653964 ], [ -0.14238682, -0.19379731, 0.05013009 ], [ -0.07041945, 0.02683644, -0.09499832 ], [ 0.03600881, -0.03743838, -0.05972059 ], [ -0.14070205, -0.0624921, -0.05084023 ], [ 0.1752889, 0.03850237, 0.16405073 ], [ -0.07590671, 0.21507291, 0.0581285 ], [ 0.11411946, -0.19146271, 0.199148 ], [ 0.25441007, -0.01676634, 0.16431029 ], [ -0.1090327, 0.0004739, -0.01552095 ], [ 0.24187947, -0.0486171, -0.11649634 ], [ -0.0070121, -0.31664481, -0.54598177 ], [ 0.16894544, 0.09613821, -0.05700155 ], [ -0.04133115, 0.20081704, -0.15108908 ], [ 0.04771305, 0.07643014, -0.06393644 ], [ -0.243207, -0.37180463, 0.09764667 ], [ 0.2707633, 0.27985669, -0.25736469 ], [ 0.17883576, -0.02800109, -0.06437174 ], [ -0.04413649, 0.4748741, 0.14080309 ], [ 0.17588326, 0.08034567, 0.18804086 ], [ -0.34237122, 0.02329793, 0.11908616 ], [ 0.01892894, -0.15947469, 0.06229089 ], [ 0.21134471, 0.14234875, -0.2454519 ], [ -0.3285619, -0.09259179, 0.0033037 ], [ -0.07373436, 0.21553465, 0.13845399 ], [ 0.00583206, -0.04461695, 0.01681066 ], [ -0.22075304, 0.12998871, -0.18289504 ], [ 0.14173302, 0.11416523, -0.00084025 ], [ 0.00648322, 0.11481732, 0.31231235 ], [ 0.21027397, 0.05313105, -0.05216401 ] ]
[ [ 0.0017711817680768896, 0.00009611168831255986, -0.00008199124759067262 ], [ 0, 0.001784923062085416, -0.00030228223512472315 ], [ 0, 0, 0.0006386536145366278 ] ]
true
null
null
null
null
null
0.631197
0.275711
null
CO_1286749645255311048263213
12867496452553110482632139386238512759235576106434903557585906189648630151460132886219467071668157025517034197953318904425777626916710655552935882171219486
2602023867287322569749894195244358976410812300852727107017333510787783974511651859592384471517975516726043029653415470757571705937977407420724710515167869
[ [ 10.280451, 0, 0 ], [ 0, 10.280451, 0 ], [ 0, 0, 10.280451 ] ]
[ [ 0.03495353339999999, 10.166358554801999, 0.197662231377 ], [ 10.278220142133, 0.025978699677, 3.59743821843 ], [ 10.049829642716999, 0.1213093218, 6.72598506675 ], [ 8.892158336058, 4.451455843902, 9.283062204881999 ], [ 10.249465720686, 3.1116663477779998, 3.635033827737 ], [ 10.252724623653, 3.126336551355, 6.877344146823 ], [ 10.040875369896, 7.191010987284, 10.262521893456 ], [ 10.03618748424, 6.547876253174999, 3.59497091019 ], [ 1.49015137245, 8.342678510559, 8.245600211765998 ], [ 2.9946748153979996, 10.035282804551999, 10.08954302493 ], [ 3.5055412669409995, 10.267014450543, 3.1149046898429997 ], [ 3.3282343285439997, 10.189551252258, 7.010424585018 ], [ 3.3074164152689995, 3.3916133089589997, 10.145149984388999 ], [ 3.5200469833019996, 3.412174210959, 3.301433192787 ], [ 3.4960318497659997, 3.268412384175, 6.942758656536 ], [ 3.151256364579, 6.977578544072999, 0.287102155077 ], [ 3.193159482855, 6.89694896688, 3.55970896326 ], [ 4.795984598265, 8.274930338469, 8.553962339511 ], [ 6.764876012883, 10.020119139326999, 10.236707680995 ], [ 7.00777222866, 0.09242125449, 3.3282754503479994 ], [ 6.612015986963999, 3.6751275866369997, 10.277294901543 ], [ 6.344076592551, 3.2758040284439995, 3.3343717577909997 ], [ 6.631857257393999, 3.41989482966, 7.309585709118 ], [ 6.986707584561, 6.642847059513, 0.022832881670999998 ], [ 6.7893332058119995, 6.784121017154999, 3.6051691175819998 ], [ 6.924634221422999, 6.460420456518, 7.252477803812999 ], [ 1.563594914394, 1.7888601567059998, 1.6384263172229998 ], [ 2.056778990217, 1.6595629244789998, 5.127662788877999 ], [ 1.457038039779, 1.6353010601189997, 8.534748176592 ], [ 1.3887758451389998, 4.774004994027, 1.527962871228 ], [ 1.5649416534749998, 5.128207652781, 5.111203786827 ], [ 1.3636812642479998, 4.967051302904999, 8.619633860498999 ], [ 1.507360847424, 8.501799331137, 2.052687370719 ], [ 1.339213790868, 8.435901640227, 5.360504723577 ], [ 3.126716928042, 6.755716131042, 7.2646292968949995 ], [ 4.883964697923, 1.5220824532559998, 1.3858047947999999 ], [ 5.146157320227, 1.330722138342, 5.3643393318 ], [ 5.124989871618, 1.3599700214369999, 8.627467564161 ], [ 5.165412604949999, 5.4793672980390005, 1.720525998909 ], [ 4.802235112472999, 4.973384060721, 5.522596594493999 ], [ 4.7027409076949995, 5.285128456844999, 8.890492902996 ], [ 5.204498879652, 8.208364418244, 1.576486599948 ], [ 4.821572640804, 8.375627356014, 5.117423459682 ], [ 6.987982360485, 9.773049060444, 6.732965492978999 ], [ 8.530183656348, 2.010558082521, 1.42805744841 ], [ 8.042304293241, 1.696798718001, 5.549305206192 ], [ 8.728771128315, 1.6279094158499998, 8.760105942963 ], [ 8.569835355855, 4.85494298475, 1.8376820185049998 ], [ 8.274087341487, 4.780851774393, 5.148254532231 ], [ 9.969498198602999, 6.3957050174729995, 7.039939759838999 ], [ 8.393258329478998, 8.366117938838999, 1.856927022777 ], [ 8.567635339340999, 8.301546426107999, 4.968274676574 ], [ 8.458230779798999, 8.554928701904998, 8.58376536696 ] ]
[ true, true, true ]
Li53
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
53
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_16_of_20_of_Vacancy_AIMD_NVT_simulation_at_907_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_2412472234856748396388859
2412472234856748396388859744737119891039516751193313905093112710298685896136275627689599273016330307069751694563206188925465696655218993642324057352062210
2025-04-16T21:14:40
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-17.848979
[ [ 0, 0.00387929, 0.00568886 ], [ 0, 0.00283128, 0.0015246 ], [ 0, 0.00082862, -0.00432485 ], [ 0, -0.00787343, -0.01381481 ], [ 0, 0.00490646, 0.00509929 ], [ 0, -0.00490646, -0.00509929 ], [ 0, 0.00787343, 0.01381481 ], [ 0, -0.00082862, 0.00432485 ], [ 0, -0.00283128, -0.0015246 ], [ 0, -0.00387929, -0.00568886 ] ]
[ [ -0.0029907261145824355, 1.2483018251766518e-11, 0.00010423142357214955 ], [ 0, -0.000755861797181456, -6.865660038471585e-11 ], [ 0, 0, 0.000015481751311297128 ] ]
true
null
null
null
null
null
0.015901
0.007496
null
CO_1305339226009312147655783
13053392260093121476557839293829559797813438105688413244555627983405959970588010402668039642101380490102997128549390514125546079306502934246062418947162049
3012612087660831917236949647915495390765085748731588175756317894682524711660469503762720754225836158317589411737577621401390620301336931462330753135727162
[ [ 3.429887, 0, 0 ], [ -1.714943, 5.426396, 0 ], [ 0, 0, 21.705585 ] ]
[ [ 1.7149436785830003, 1.938124153736, 9.67318077759 ], [ 0.0000021206219997793596, 4.402744379372001, 8.860111269074999 ], [ 9.61369999719075e-8, 1.043354864504, 7.45604209218 ], [ 1.714945522163, 3.334189331844, 6.718898719995 ], [ -0.0000012219400000734737, 5.350464440772, 5.278863388755 ], [ 0.000001921939999927069, 2.246489959228, 4.488649861245 ], [ 1.714942177837, 4.262765068156, 3.0486145300049996 ], [ 1.7149436038630004, 1.1272035354960002, 2.31147115782 ], [ -0.000001420622000258831, 3.194210020628, 0.907401980925 ], [ 2.141699999291813e-8, 0.232434246264, 0.09433247240999999 ] ]
[ true, true, true ]
Li10
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
10
1
3
[ 1, 1, 1 ]
[ "test_Li_surface_mp_Li_mp-135__3_1_0_" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_2827937272171224550559446
282793727217122455055944608767723294887108047111083885709498998271316708142564879032216804371195035048437400812593684058303592376273867671859559853440811
2025-04-16T15:09:30
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-93.546749
[ [ -0.13237668, 0.43859354, -0.39241383 ], [ 0.60999688, -0.1834926, 0.19657861 ], [ 0.49078371, 0.3854842, -0.10054578 ], [ -0.04086922, -0.27675912, -0.13196688 ], [ -0.317385, 0.24346632, -0.37985994 ], [ -0.57576472, 0.06545234, -0.03061199 ], [ 0.4104826, -0.40588117, 0.21607957 ], [ 0.07955953, 1.08387615, -0.25186787 ], [ 0.87641188, -0.42141731, 0.28468814 ], [ -0.07898351, 0.15803836, 0.42140776 ], [ -0.36248155, 0.88261491, 0.28910929 ], [ 0.25185015, 0.06902249, -0.1489773 ], [ 0.3253416, -0.48141471, -0.00276006 ], [ -0.17545206, -0.22337606, -0.08065676 ], [ -0.25082725, 0.53181695, -0.73690746 ], [ -0.02413004, 0.02834574, -0.30477979 ], [ 0.51427715, -0.21633709, -0.44763216 ], [ -0.55743772, -0.54684805, 0.43314903 ], [ -0.46382279, -0.20047256, 0.07644733 ], [ -0.24910754, 0.22496214, 0.83305142 ], [ 0.4542234, -0.21351008, -0.10685593 ], [ -0.09067008, -0.15502658, 0.02706992 ], [ 0.34071798, 0.40158139, 0.10899258 ], [ 0.30695421, -0.43579941, -0.01758471 ], [ -0.37412589, 0.22269655, -0.18957619 ], [ -0.80966135, -0.04165064, -0.2572491 ], [ -0.45522874, 0.40820984, -0.36996041 ], [ -0.38334388, -0.20551085, 0.03846057 ], [ -0.65046353, -0.28351923, 0.16566561 ], [ -0.54433098, 0.1893343, 0.07719856 ], [ -0.21010491, -0.0524039, -0.14092125 ], [ -0.18425189, -0.2587874, -0.38840331 ], [ 0.30768727, 0.09818399, 0.23070802 ], [ 0.01275672, 0.32306478, -0.67750362 ], [ -0.46665583, -0.54159389, 0.38764403 ], [ 0.4499296, -1.14158233, -0.42549115 ], [ 0.57083678, 0.00540979, 0.08666013 ], [ 0.01844001, -0.63804085, -0.52011519 ], [ 0.30979316, -0.34896773, -0.26341122 ], [ 0.04934033, 0.13783043, 0.03110667 ], [ -0.02323453, 0.3654897, 0.6418929 ], [ 0.47925263, -0.08403595, 0.0559274 ], [ -0.04904763, -0.20223478, 0.22210569 ], [ -0.31606013, 0.3927373, 0.06480386 ], [ 0.63144447, -0.17504081, -0.42720323 ], [ 0.10229507, 0.5058666, 0.05919449 ], [ 0.4656006, -0.01112216, 0.72466559 ], [ 0.13832575, -0.36439098, -0.40542396 ], [ -0.03158165, 0.08871939, 0.91495759 ], [ 0.09338569, -0.08289868, 0.09560593 ], [ -0.32816905, 0.12761675, -0.43315258 ], [ -0.23010443, 0.11944808, 0.45904004 ], [ 0.00069776, 0.00037039, 0.27297257 ], [ 0.08528763, 0.69388249, 0.21664835 ] ]
[ [ 0.01986450245673189, 0.004181486786803075, 0.0011249779497468997 ], [ 0, 0.020339655976086005, -0.0027158851611673697 ], [ 0, 0, 0.017204171526505403 ] ]
true
null
null
null
null
null
1.298726
0.603328
null
CO_1209780408171721866223827
1209780408171721866223827716523916341569691993020027698658045230700870769810421711626165856751115124246506275698572737164038332375269955597243194104636093
10014039121630339779001990308359256088099133259191979217724063703445660671662104442457996561189794146160425361925873057424027865203175289280917773425545205
[ [ 9.925666, 0, 0 ], [ 0, 9.925666, 0 ], [ 0, 0, 9.925666 ] ]
[ [ 7.8314199536619995, 6.75213280982, 2.885480437194 ], [ 7.1695070651199995, 1.9956841829579999, 1.042016268012 ], [ 4.104739322968, 8.251245848464, 8.92024566253 ], [ 8.599487840074, 7.0802157737839995, 9.200556396036 ], [ 6.06631891755, 6.377746613966, 5.118804915524 ], [ 3.530688429858, 1.683760203242, 4.734572458998 ], [ 8.627706508512, 7.1971004166, 6.153456339364 ], [ 3.515184539566, 7.448219766399999, 2.0070292191959997 ], [ 4.19701823977, 5.328286096454001, 2.8703040938799997 ], [ 7.254847941387999, 8.935511336838, 7.81973744478 ], [ 6.64558078531, 4.0091948620519995, 2.9447465888799997 ], [ 3.6756527817879996, 2.768377429726, 8.3008344758 ], [ 9.342741561486, 4.9965405617359995, 7.948711548784 ], [ 5.234339667764, 1.7225794829680001, 2.758451763726 ], [ 8.203850793313999, 4.473180044888, 0.9190471919379999 ], [ 7.393489644076, 8.821415806168, 5.156542297655999 ], [ 7.3844870650139995, 4.504684108772, 6.077991500765999 ], [ 1.880606011354, 5.880192828718, 2.7362877515479997 ], [ 4.458102958234, 5.959558454054, 7.319096777406 ], [ 9.344796174348, 5.243640016805999, 4.010971556266 ], [ 5.706602856043999, 6.729492365673999, 0.7445043553280001 ], [ 1.089470877158, 6.078021277763999, 5.742891090940001 ], [ 3.04951199351, 7.43194167416, 5.034416903192 ], [ 1.339379295706, 1.5376146970579998, 8.14306601473 ], [ 5.3578546554679995, 3.752378179968, 0.66109898393 ], [ 9.1410421027, 2.1945349756019996, 9.281222283618 ], [ 0.668533307764, 7.965664586312, 3.9588915867639995 ], [ 1.937896955506, 6.964621467548, 7.988066814473999 ], [ 6.6724694145039996, 9.225797364674, 1.237760327198 ], [ 8.9226774507, 1.918770197124, 6.653273176459999 ], [ 3.3331279737940003, 5.433398899394001, 0.0069479662 ], [ 5.702523407318, 0.9434841816299999, 9.294463122062 ], [ 6.339344212212, 3.2971474345439997, 8.102420412459999 ], [ 1.0109092307679999, 2.94539175717, 4.858772317656 ], [ 0.41672908701, 9.226889187933999, 7.0655059367719995 ], [ 9.673315867616, 3.718740097894, 2.534985319402 ], [ 5.053513884576001, 3.161612465314, 5.71326297793 ], [ 0.403835646876, 0.726548825534, 5.028739422239999 ], [ 4.830513946554, 9.309153107742, 4.073870501708 ], [ 1.7083560035899998, 8.734546377336, 0.033290683764000004 ], [ 0.48422361581, 0.9833754332839999, 1.171347695992 ], [ 2.889549960254, 9.883779689479999, 6.5887563474599995 ], [ 2.332174186024, 0.056814512184, 2.8570235527719996 ], [ 6.167024724786, 0.7701522762719999, 6.235174347542 ], [ 8.005486358304, 0.17917812263199998, 3.240690246336 ], [ 8.942628039359999, 9.08972640948, 0.25211191639999997 ], [ 7.4719024054759995, 2.278099157656, 4.0838160190399995 ], [ 3.364026572052, 1.237958840518, 0.6992631696999999 ], [ 1.823851053166, 3.779018667512, 6.7272392394919995 ], [ 0.41231216564, 6.410670048088, 0.907215798066 ], [ 3.5562370941420003, 4.806464057836, 5.271898387908 ], [ 2.813549135692, 3.180510933378, 2.11610236287 ], [ 6.654871208686, 6.165952752858, 8.027938214796 ], [ 1.2940388534179998, 3.48346211103, 9.843501336852 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_91300_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_907_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_9398993819374094250838670
9398993819374094250838670365748573260761052370078227499193773350044011957276268432185323079100204295443615149933328961517313806744797087512697397905928249
2025-04-16T16:56:51
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-100.154606
[ [ -0.3048185, 0.21254962, 0.16437234 ], [ -0.28541833, -0.40019467, 0.13930588 ], [ 0.18077746, 0.25519278, -0.04209769 ], [ 0.07079739, -0.16062678, 0.05886268 ], [ -0.01808761, 0.1836024, -0.09731743 ], [ -0.01460555, -0.21804021, 0.30548791 ], [ 0.27594552, -0.01190648, 0.21941348 ], [ 0.07422044, -0.09346559, 0.12843634 ], [ 0.05186479, -0.06049498, -0.03776593 ], [ 0.00024529, -0.125799, 0.40933164 ], [ -0.15455645, 0.09639186, 0.12362885 ], [ 0.10829744, -0.17050089, -0.30318295 ], [ -0.00447719, -0.08659236, -0.13700771 ], [ 0.22002878, -0.44223369, -0.2739362 ], [ 0.12111282, -0.00476079, -0.0907604 ], [ -0.38752127, 0.25901048, 0.10388217 ], [ 0.25865194, -0.21620647, 0.01908867 ], [ -0.08195769, -0.05408276, 0.0804952 ], [ -0.15168273, 0.03440499, 0.00727673 ], [ -0.25251149, 0.3802281, 0.07357308 ], [ 0.05996232, 0.20393831, 0.11845525 ], [ 0.03780536, -0.10375371, 0.03706131 ], [ -0.06212396, -0.13408441, 0.00862142 ], [ -0.18238178, -0.06026397, 0.06835377 ], [ 0.01485001, 0.28606705, 0.12603144 ], [ 0.3695652, -0.49511794, 0.3121082 ], [ -0.01071242, -0.27892241, 0.01606755 ], [ 0.52736043, 0.28297037, -0.63811232 ], [ 0.37995698, -0.198527, 0.15681327 ], [ -0.52618689, 0.34758, 0.01895467 ], [ -0.33475714, 0.11367896, 0.18413892 ], [ -0.39023782, 0.13244026, -0.07067183 ], [ -0.0809951, 0.05356999, 0.30946738 ], [ 0.07646359, -0.13484904, 0.12791043 ], [ 0.24374302, 0.17948517, 0.17248651 ], [ 0.25163765, -0.16591427, -0.36830429 ], [ 0.11466128, -0.11463585, -0.04185626 ], [ 0.00611634, -0.0300537, 0.07616877 ], [ 0.07978334, -0.1152261, -0.32591926 ], [ 0.11925725, 0.02093403, 0.1939528 ], [ -0.21104682, 0.16154632, 0.07381988 ], [ -0.08006012, -0.1174701, -0.40780792 ], [ -0.16947029, 0.31718267, -0.27990188 ], [ 0.15424654, 0.08744793, -0.22174049 ], [ 0.03723634, -0.08394885, 0.12170014 ], [ 0.19822723, 0.0238015, 0.10086966 ], [ -0.15849904, -0.00609125, -0.12060945 ], [ -0.08397747, 0.01041803, -0.08366314 ], [ -0.0818897, 0.09994652, 0.17993716 ], [ -0.03346574, 0.47673438, -0.12226352 ], [ 0.18974468, -0.32436067, -0.33897762 ], [ 0.24994504, -0.05765275, -0.16119354 ], [ -0.21488853, -0.04372513, -0.10192771 ], [ -0.19617484, 0.29038009, 0.02894402 ] ]
[ [ 0.0028737150637618393, -0.000738099791650636, 0.0008586117735965406 ], [ 0, 0.0033174064588123095, -0.0008193766922803422 ], [ 0, 0, 0.003870486474146409 ] ]
true
null
null
null
null
null
0.874853
0.320125
null
CO_1187051431399498445745937
11870514313994984457459371810181447239927729281930025392744108322661021559794422623226626510668375178027733099529971372787259302632168050069719099234295703
10809870425024587243826863473896124110677404765775824534748292369071033054280963463562584290215337335998350346555217904440234197821300844097334627335929893
[ [ 10.280451, 0, 0 ], [ 0, 10.280451, 0 ], [ 0, 0, 10.280451 ] ]
[ [ 0.359270921097, 0.153343207116, 10.203666311481 ], [ 10.082809329524999, 0.25983839902499994, 3.044000419296 ], [ 10.091712200091, 9.888416281566, 7.148100384809999 ], [ 0.139135623834, 3.493657065585, 10.007227453773 ], [ 10.175014694543998, 3.5624744045789996, 3.5448331506629995 ], [ 0.075057572751, 3.634571207442, 6.873437575442999 ], [ 10.280286512783999, 6.5473725110759995, 9.986615149518 ], [ 10.150660306125, 6.605158926146999, 3.103750400508 ], [ 10.27417992489, 6.9249117936, 7.038037876403999 ], [ 3.542067709344, 0.127518714204, 0.010928119412999999 ], [ 3.447641766909, 10.128115277082, 3.301854691278 ], [ 3.2722983946529998, 10.220947749612, 6.862982356775999 ], [ 3.4570792209269996, 3.371669234019, 0.027572169581999997 ], [ 3.1243421438609995, 4.011257212533, 3.9338351360519996 ], [ 3.593603610207, 3.3346904517719995, 6.864586107131999 ], [ 3.894471289173, 6.547855692273, 10.002611531273999 ], [ 2.989616833506, 7.04951085972, 3.428890224285 ], [ 3.5219488667369996, 7.053838929591, 6.796807093689 ], [ 6.786629447198999, 10.078470979202999, 0.220885770186 ], [ 6.999887122742999, 9.911290285041, 3.3404783456849994 ], [ 6.823340937719999, 10.106886145767, 6.658288296915 ], [ 6.592411166907, 3.602002738674, 0.016541245659 ], [ 7.113486106292999, 3.5904989140049994, 3.4586007276749995 ], [ 7.1204048498159995, 3.2495477565899997, 6.862458053775 ], [ 6.731649595251, 6.679661354544, 0.10002878823 ], [ 6.643905945966, 7.121977758818999, 3.1832799694439995 ], [ 6.9453698910899995, 7.292849134889999, 6.861111314694 ], [ 1.5753968721419997, 1.8342894696749998, 2.4002694190289997 ], [ 1.2989144229479999, 1.7977013445659997, 5.254574956472999 ], [ 2.189139796842, 1.523953495338, 8.504379724338 ], [ 2.027212413141, 5.167119159815999, 1.3876552759799998 ], [ 1.782383472576, 5.423092109264999, 5.453727853245 ], [ 2.065496812665, 5.070719370789, 8.26949197989 ], [ 1.560068719701, 8.567676461145, 1.501130894118 ], [ 1.2210811284269998, 8.662338853952999, 4.766387179835999 ], [ 1.765030071288, 8.486214167420998, 8.964954209589 ], [ 4.953655875252, 2.021784335013, 2.02021142601 ], [ 5.174150988299999, 1.7454869339369998, 4.974432666723 ], [ 5.288078946282, 1.724175559014, 8.807673589739998 ], [ 4.954570835390999, 5.054383734149999, 1.86662148807 ], [ 5.500966525589999, 5.172475274786999, 5.2112120141550005 ], [ 5.355364498077, 5.153014381044, 8.436302577815999 ], [ 4.8927750444299996, 8.240696436639, 1.747327134666 ], [ 4.9220023666229995, 8.510907810723, 5.1258534295019995 ], [ 5.106546742523999, 8.755109643776999, 8.513745215199 ], [ 8.260733035638, 1.8205136653349998, 1.4589604841159998 ], [ 8.768422827821999, 1.547331240912, 5.237314079243999 ], [ 8.564900739375, 1.5936549531179998, 8.718141141980999 ], [ 8.611388938796999, 4.946048341511999, 1.359219548514 ], [ 8.609003874165, 5.015893725605999, 5.390410555536 ], [ 8.266078870158, 5.347027052316, 8.654443467584999 ], [ 8.632021803954, 8.454303647517, 1.596749368869 ], [ 8.781910779534, 8.440054942430999, 5.016736722587999 ], [ 8.637244273061999, 8.368646929785, 8.912493068136 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_57200_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_408_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_2868829494369930988622688
2868829494369930988622688956793552842683131936300050708803064037406155971510535796100933318527791747237030699312550196460162097747184566106657670762459904
2025-04-16T19:03:57
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-98.370647
[ [ 0.21718103, 0.16389488, 0.0995387 ], [ -0.06334381, 0.03026473, 0.03528289 ], [ -0.17141624, -0.19318588, 0.03253167 ], [ -0.15948691, 0.09835463, 0.11361556 ], [ -0.16674014, 0.13497154, 0.10108434 ], [ 0.11009366, -0.08983578, 0.17601637 ], [ 0.00567692, -0.17454323, -0.21855276 ], [ 0.12508544, 0.29429299, 0.02550338 ], [ 0.28461899, 0.18361383, -0.04361474 ], [ 0.14296517, 0.06752938, 0.12631818 ], [ -0.01891079, -0.02343821, -0.0227518 ], [ 0.42237014, -0.18417327, -0.1989508 ], [ 0.3806374, -0.12968883, -0.04736292 ], [ 0.04260926, -0.27647466, 0.61912842 ], [ 0.0460598, -0.05856438, 0.36899039 ], [ -0.03731507, -0.10354102, 0.36671474 ], [ -0.2327935, 0.2298607, -0.17875203 ], [ 0.00859387, 0.18717983, -0.36534808 ], [ 0.13188766, -0.08282571, 0.27391772 ], [ -0.12874182, -0.03404204, -0.03688994 ], [ -0.02724613, 0.35899173, 0.50137101 ], [ 0.15657998, -0.16254826, -0.23194208 ], [ -0.01848591, 0.0938995, -0.12508457 ], [ 0.27010181, -0.17522835, -0.0055327 ], [ 0.08655444, 0.10674305, -0.3401598 ], [ -0.06321818, -0.17893071, 0.39178353 ], [ 0.04908726, -0.27815922, 0.10808446 ], [ 0.0312972, 0.03435976, -0.19413177 ], [ -0.23718653, 0.14062284, -0.15535246 ], [ -0.34813092, 0.39602932, -0.15958681 ], [ -0.12026229, -0.00280988, -0.04964198 ], [ -0.22325177, 0.01579476, -0.19981242 ], [ 0.08430144, 0.18153266, 0.16553871 ], [ 0.14749427, -0.02061279, 0.1872439 ], [ -0.09336462, -0.00821796, -0.14781104 ], [ 0.00222569, 0.12567177, -0.085484 ], [ 0.0656307, -0.20495229, -0.05604068 ], [ -0.39813355, -0.05074566, -0.20173233 ], [ 0.26048715, 0.19229889, -0.0805205 ], [ 0.11885933, -0.11434803, 0.36679847 ], [ -0.07656198, -0.24266643, -0.22588448 ], [ -0.10958672, 0.13606645, -0.04927529 ], [ -0.3177417, 0.0614974, -0.16124933 ], [ -0.19646512, 0.08081443, 0.01144994 ], [ -0.02510379, 0.25339063, -0.14073842 ], [ 0.22375684, 0.06946729, -0.06892274 ], [ 0.1481595, -0.14281572, -0.11747492 ], [ -0.30111649, -0.20592976, -0.26413892 ], [ -0.08707588, -0.24277602, -0.1456543 ], [ -0.24567367, -0.09644618, 0.00112764 ], [ -0.05032316, 0.00218855, 0.30853693 ], [ 0.29812804, 0.00635356, -0.13365026 ], [ 0.05723371, -0.16818478, 0.07146793 ] ]
[ [ 0.002448112248724183, 0.0004341743793843781, -0.00011630354455363178 ], [ 0, 0.0017624682780541545, -0.0012003890301680279 ], [ 0, 0, 0.0011028640332535304 ] ]
true
null
null
null
null
null
0.679392
0.302654
null
CO_7127469036189279698293727
7127469036189279698293727957983331866803596781112034127303298331625175165402211420129134050019683308712991349425151888377704348675056982389668147418900699
5153014129994464170335819909688640247506984954335829907442074704507155982083573111568105788218874639493851268268879374202524256590924106469623527226915945
[ [ 10.280451, 0, 0 ], [ 0, 10.280451, 0 ], [ 0, 0, 10.280451 ] ]
[ [ 10.064489565843, 9.968984176052999, 9.951435446196 ], [ 0.135013162983, 10.231598296848, 3.358962596583 ], [ 0.081174441096, 0.10012131228899998, 6.729624346403999 ], [ 10.151503303106999, 3.294504168813, 10.237005814074 ], [ 0.08230529070599998, 3.210029702946, 3.4029526464119995 ], [ 10.182149327538, 3.6042233160899997, 6.7871537502 ], [ 0.004101899949, 6.9136752606569996, 0.208415583123 ], [ 0.188605154046, 6.374989908708, 3.4167078898499996 ], [ 9.992937626883, 6.824554030938, 6.981413152296 ], [ 3.179764055202, 10.126419002667, 10.206143900172 ], [ 3.3377231848169995, 10.206657922722, 3.634149708951 ], [ 2.9862345651269995, 0.21226047179699997, 7.100614981641 ], [ 3.360042043938, 3.303221991261, 10.077946676202 ], [ 3.363198142395, 3.3425652772379997, 2.9392220627039998 ], [ 3.382587072981, 3.490171992696, 6.791995842621 ], [ 3.4466137218089994, 6.7907724689519995, 0.004071058595999999 ], [ 3.586181124585, 6.602557972044, 3.2317522959089997 ], [ 5.008553483592, 8.459042935428, 8.869685270171999 ], [ 6.729747711816, 10.26883409037, 10.018864924305 ], [ 6.568293228861, 10.00925270262, 3.8088042909899995 ], [ 6.945996998600999, 3.1409553526769995, 9.87910219296 ], [ 6.731988850134, 3.587795155392, 3.705269868969 ], [ 6.855662675664, 3.639731993844, 6.926340776288999 ], [ 6.660961214174999, 6.9027368607929995, 0.14356649821499998 ], [ 6.637285335522, 6.753670321293, 3.7225307461979997 ], [ 6.9158341553669995, 6.8939573556389995, 6.495816049310999 ], [ 1.5508779965069999, 1.684873394841, 1.4454108496979998 ], [ 1.6969940465699997, 1.8587055407999997, 5.238311282991 ], [ 1.627487917359, 1.759889845788, 8.680740861242999 ], [ 1.8487746251339998, 4.785837793128, 1.5662472707519999 ], [ 1.9945308594119997, 5.482533676947, 5.516551689306 ], [ 1.802420071575, 5.155471408833, 8.75143952277 ], [ 1.6957912338029997, 8.334145736228999, 1.6622564026409998 ], [ 1.5123365857079998, 8.393720949774, 4.991755226657999 ], [ 1.83721939821, 8.228123445066, 8.430494123000999 ], [ 5.162626602729, 1.421200387593, 1.754513169915 ], [ 4.9603690097549995, 1.915268582202, 5.236100986025999 ], [ 5.270591899131, 1.658000295927, 8.467246735325999 ], [ 5.116323451424999, 4.773624617339999, 1.473414798222 ], [ 4.826579220440999, 5.06394455358, 4.889536702365 ], [ 5.124445007715, 5.522339583219, 8.459330788056 ], [ 5.163664928279999, 8.509972289682, 1.8025639978889998 ], [ 4.644204019701, 8.133522734964, 5.85893182941 ], [ 6.749558140893, 10.089368257262999, 6.786094863747 ], [ 8.338628012865, 1.253649597195, 1.928242511364 ], [ 8.284059378957, 1.6280122203599998, 5.20016052933 ], [ 8.507463859638, 1.6695452423999997, 8.356752447978 ], [ 8.620199285304, 5.196140872988999, 1.9521754012919998 ], [ 8.693570864090999, 5.28487144557, 5.200499784212999 ], [ 8.667623005767, 5.347109295924, 8.780831332179 ], [ 8.465971959402, 8.508358258875, 1.615305582924 ], [ 8.566329722064, 8.541821126879999, 5.057272540881 ], [ 8.270735914461, 8.539518305856, 8.407496754114 ] ]
[ true, true, true ]
Li53
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
53
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_8_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_9555734675429808081630802
9555734675429808081630802714085462505292972505183566444887385929268787406559165760577619880707452719859376904008361089157610908317145174158820543385207177
2025-04-16T19:57:50
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-100.010217
[ [ -0.40090745, 0.4693416, 0.01434432 ], [ 0.0252081, 0.10498391, 0.0281378 ], [ 0.14821355, -0.0687392, -0.17871941 ], [ 0.33621214, 0.06545053, 0.54369688 ], [ 0.37634204, 0.32866164, 0.16793545 ], [ -0.18279797, -0.08207666, 0.12699664 ], [ -0.13251367, 0.25878747, -0.02555169 ], [ -0.04559329, 0.054357, 0.11796897 ], [ -0.03619219, -0.32365761, 0.44774643 ], [ -0.00177832, -0.16059414, 0.08276455 ], [ -0.03202732, 0.09734902, -0.14370356 ], [ 0.09703269, -0.11632475, -0.31749121 ], [ -0.03034943, 0.11821404, -0.46933897 ], [ 0.37626893, -0.27546222, -0.16772335 ], [ -0.17754371, -0.29019635, -0.31204164 ], [ -0.13376025, 0.11583225, -0.15738882 ], [ -0.18757606, -0.19163996, 0.17392927 ], [ -0.18464801, 0.43705595, 0.2539547 ], [ 0.02627685, 0.2012446, -0.14067207 ], [ -0.23053041, 0.12433013, -0.21445524 ], [ -0.15844891, -0.26682853, -0.18488744 ], [ -0.26802918, 0.28852581, 0.01574575 ], [ 0.39601564, 0.15512919, 0.09623793 ], [ 0.17874946, 0.03998001, -0.00355842 ], [ 0.09600226, -0.10491742, -0.24825073 ], [ 0.25162268, 0.35758434, -0.25072284 ], [ 0.12314397, -0.38266387, -0.17150539 ], [ -0.25713257, -0.25085811, 0.2385654 ], [ -0.00860133, -0.03183794, 0.22209299 ], [ -0.09477268, -0.13216748, 0.17618631 ], [ -0.15210544, -0.04942341, -0.09868608 ], [ -0.31302361, 0.27063609, -0.15629141 ], [ -0.02818338, -0.15764062, -0.22006559 ], [ 0.13434239, 0.04474924, 0.13349136 ], [ 0.35030501, 0.16219293, -0.07862212 ], [ -0.02268717, -0.58827777, -0.07288565 ], [ 0.07349011, -0.21159746, 0.03542267 ], [ -0.23998264, 0.16405403, 0.07626134 ], [ -0.0980009, 0.18844295, 0.41995138 ], [ 0.00080962, 0.12249864, -0.03420361 ], [ -0.03082827, -0.21200792, 0.02058957 ], [ 0.46564414, -0.01996332, 0.14448647 ], [ -0.07777455, 0.18439478, 0.37689812 ], [ 0.08753396, 0.30666927, 0.13011024 ], [ -0.43535742, 0.18117397, -0.09634923 ], [ -0.14069247, -0.27570045, -0.11567952 ], [ 0.26656432, 0.07947288, 0.03973133 ], [ -0.01018541, -0.28189611, -0.21555174 ], [ -0.03102388, -0.17862347, -0.01000502 ], [ 0.15002595, 0.04152708, 0.08707007 ], [ -0.32454299, 0.12919974, -0.31632026 ], [ 0.18569945, -0.18703474, -0.06022112 ], [ 0.02471048, 0.00455591, -0.00744811 ], [ 0.29737715, -0.25626545, 0.29802428 ] ]
[ [ 0.003764053146018794, 0.00004796581662864819, -0.00030514710653803097 ], [ 0, 0.0029417008766777783, 0.00016159866935938755 ], [ 0, 0, 0.00301731021863629 ] ]
true
null
null
null
null
null
0.642595
0.341514
null
CO_2465470272093691346637564
24654702720936913466375648516592984250801038331611374939708451554644035642221545465652491142179213230065230944598201808329150103734000103407146638994496
3494141307532018125356260696684181165770214808208295283453185263666376442085022471962053339342416235466534822440936629414679132123588784113594325025983866
[ [ 10.280451, 0, 0 ], [ 0, 10.280451, 0 ], [ 0, 0, 10.280451 ] ]
[ [ 0.401256282981, 10.176587603547, 10.187032541763 ], [ 10.062700767369, 10.176556762194, 3.4558455668069996 ], [ 10.242135759122998, 0.408668488152, 6.917540710232999 ], [ 10.21239441438, 3.2192821088459995, 9.965488822712999 ], [ 9.911711783531999, 2.9846102538689996, 3.4346267159429993 ], [ 0.348867104685, 3.438235154244, 6.494808565112999 ], [ 0.055586398557, 6.746093628905999, 0.148120738008 ], [ 10.069023244734, 6.800713665068999, 3.3631056183359997 ], [ 10.173873564483, 7.109692619874, 6.499763742494999 ], [ 3.541625649951, 0.134406616374, 10.140647146850998 ], [ 3.6240029038139996, 9.870538577277, 3.329375458605 ], [ 3.2118185014199994, 0.113413935432, 6.955742866148999 ], [ 3.6592237289399994, 3.4947056715869995, 0.5690640846539999 ], [ 3.3293137758989997, 3.7965808347509995, 3.676443484365 ], [ 3.7088474659169997, 3.7074801659339998, 6.836787767627999 ], [ 3.347510174169, 6.842431735227, 0.38333745688799997 ], [ 3.635938507425, 6.991683322845, 3.263765620323 ], [ 3.463319454684, 6.580146588863999, 6.643679776044 ], [ 6.8943685736789995, 0.048390082857, 0.007237437503999999 ], [ 6.872697382971, 9.993554453942998, 3.480189674775 ], [ 6.965632660010999, 0.19656222312, 7.136719925553 ], [ 6.8556421147619995, 3.1850379265649997, 10.216856130114 ], [ 6.245219775735, 3.204262369935, 3.3870590691659994 ], [ 6.5530678809300005, 3.679322010645, 7.0168601473439995 ], [ 7.078943790932999, 6.628115173229999, 0.034141377771 ], [ 6.804476310134999, 6.710512987995, 3.5506107641249995 ], [ 6.885661031681999, 6.939294144549, 7.137490959377999 ], [ 1.880582340528, 1.871751433119, 1.6027942740569998 ], [ 1.960780138779, 1.603174650744, 4.620569262852 ], [ 2.113126142148, 2.2302616008419998, 8.472880422473999 ], [ 1.5903138065429998, 5.034439659209999, 1.92511725426 ], [ 1.779062886903, 5.1789108371129995, 5.151544276551 ], [ 1.7695020674729998, 5.3313493645409995, 8.772781739046 ], [ 1.552214455137, 8.559092284559998, 1.7359980776639998 ], [ 1.5129020105129998, 8.531448151821, 5.052882788303999 ], [ 1.8358520982270001, 8.772010705221, 8.502570364961999 ], [ 5.0361770554289995, 1.5500555604269999, 1.799192009961 ], [ 5.150207817921, 1.345371781017, 5.188009036247999 ], [ 5.153805975771, 1.6141747333139997, 8.286536967647999 ], [ 5.316576356454, 5.153805975771, 1.785601253739 ], [ 5.270735825445, 5.3911301871060004, 5.14711340217 ], [ 4.668393920904, 5.296796768729999, 8.798236135722 ], [ 5.41975096269, 8.334423308406, 1.280265684834 ], [ 5.114647737912, 8.391171397926, 5.336386785530999 ], [ 5.398861086258, 8.404289253401998, 8.700438205359 ], [ 8.516048036223, 1.729716722103, 1.6767004362959999 ], [ 8.004945134307, 1.744942070034, 5.161660240334999 ], [ 8.537050997616, 2.113321470717, 8.426854843347 ], [ 8.532764049549, 4.93698098373, 1.737930802452 ], [ 8.331390575360999, 4.909665825423, 5.055751034133 ], [ 9.031293959892, 5.093017669008, 8.562659601057 ], [ 8.464758866183999, 8.627025504768, 1.629687933873 ], [ 8.344056090993, 8.666677204275, 5.309976306912 ], [ 8.552194101939, 8.84005701039, 8.4793159848 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_95200_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_408_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_9587206624519893261122989
9587206624519893261122989593237477396867784008232855272613735748621841347790693939081994120771308472586220548735604645599143034174705189958281374746811109
2025-04-16T17:29:14
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-96.478975
[ [ -0.04878149, 0.01578251, -0.18487933 ], [ 0.13047483, -0.42325906, -0.54623753 ], [ 0.15157026, -0.01121882, 0.95568788 ], [ 0.2989343, 0.07882854, -0.11753939 ], [ -0.61598028, 0.09523848, -0.25272932 ], [ -0.03112737, -0.30264515, 0.18373978 ], [ 0.18368477, -0.27473742, 0.12920748 ], [ 0.11444318, 0.22528677, 0.05384713 ], [ -0.23084943, -0.35749784, -0.32802824 ], [ 0.51454054, 0.06913525, 0.47619651 ], [ 0.22091126, -0.36155403, -0.64303921 ], [ 0.22730998, 0.21640405, 0.11776763 ], [ 0.39407763, -0.0143556, -0.06874538 ], [ 0.04250572, -0.53547293, 0.02238005 ], [ 0.17364831, 0.10304759, 0.41293672 ], [ 0.1027356, -0.46607171, 0.13995509 ], [ -0.36683297, 0.34265099, -0.46305554 ], [ 0.08651578, -0.2082947, 0.78700971 ], [ -0.4464376, 0.45317035, -0.18128769 ], [ -0.30010935, -0.04023933, 0.55836095 ], [ -0.14726032, 0.03844137, -0.40494103 ], [ -0.06067163, 0.18255384, 0.52728571 ], [ 0.0846462, -0.05203679, -0.31308895 ], [ -0.33798206, 0.30542851, 0.35440264 ], [ -0.44756812, -0.65159396, -0.42184387 ], [ -0.6746935, -0.38101297, -0.3495523 ], [ -0.01669669, -0.56814542, -0.45861979 ], [ 0.40642214, 0.43813361, 0.24395995 ], [ 0.46346195, -0.02842288, -0.31978256 ], [ -0.18292957, -0.35400446, -0.04386264 ], [ -0.18711971, 0.00037458, -0.22949957 ], [ 0.37286907, 0.17956857, 0.0682989 ], [ 0.54594551, 0.31717259, 0.62695084 ], [ 0.09691612, -0.18441345, 0.32174769 ], [ -0.42747973, 0.24620287, 0.3806624 ], [ -0.46528581, 0.08337524, 0.12142985 ], [ -0.12508679, 0.20648186, -0.45955071 ], [ 0.18506592, -0.01591516, -0.24714091 ], [ -0.22093922, -0.35001015, 0.07252 ], [ -0.13936394, -0.02910409, -0.17446416 ], [ -0.36153722, -0.23138619, -0.29895203 ], [ -0.01974459, 0.3362935, -0.70995501 ], [ 0.21619009, 0.29711149, 0.28273884 ], [ 0.25782671, 0.40063819, 0.37272987 ], [ -0.04655309, 0.13615252, 0.06080119 ], [ -0.01136372, 0.40652556, -0.3582849 ], [ 0.52047496, 0.51707403, 0.25709574 ], [ 0.13350471, -0.19826002, 0.21644334 ], [ 0.22616933, 0.2324861, -0.18577351 ], [ -0.07724831, -0.11748556, 0.2390783 ], [ 0.2452473, 0.36181989, -0.32030399 ], [ -0.03419363, -0.01781601, 0.19866158 ], [ -0.25121095, 0.07616526, -0.51517259 ], [ -0.12104507, -0.18659044, 0.41443438 ] ]
[ [ 0.015651593691011875, -0.0006023232753940333, 0.004375018227703252 ], [ 0, 0.015704224255523477, 0.0013482624025067786 ], [ 0, 0, 0.018447644008961938 ] ]
true
null
null
null
null
null
0.967698
0.51952
null
CO_2553473990054434000212799
255347399005443400021279910754004684322126569893888043263767985714981852600642625236396495812869989261993711229615157729637844627971562287869260877917552
3069472911490337267780676881181296687166193629734763009614287737133377997983365308606317652391301637959622555192766022825197880037757994955866925773241631
[ [ 9.925666, 0, 0 ], [ 0, 9.925666, 0 ], [ 0, 0, 9.925666 ] ]
[ [ 2.5674819498859995, 6.749264292345999, 4.738284658082 ], [ 7.212147726256, 2.148976168662, 7.8751921407220005 ], [ 7.2085744864959995, 4.307610010342, 5.708925461888 ], [ 4.794483778974, 8.491645478984, 4.376851456358 ], [ 4.552128792252, 5.09355402122, 0.673932870068 ], [ 5.4479002974199995, 0.41756284295400004, 1.9873764005159997 ], [ 9.267852411516, 7.952324491208, 0.029270789033999996 ], [ 6.488775113842, 5.823963930828, 3.804120676826 ], [ 2.085044953956, 1.421881431498, 7.017823037308 ], [ 0.8857068798439999, 9.294691412379999, 4.47910566749 ], [ 8.621413636267999, 6.09574851724, 8.196833347452 ], [ 4.117225810796, 6.443950806186001, 2.6971409248439997 ], [ 2.604732974384, 1.5323739454099998, 0.8024007651059999 ], [ 1.9444677463979998, 4.982346859356, 2.155417925896 ], [ 7.844353096459999, 1.740257094114, 1.6664796187359998 ], [ 5.988968202412, 0.54204062026, 5.970516389318 ], [ 6.885355098871999, 8.118976423348, 7.820491795395999 ], [ 3.48658869582, 1.427866608096, 4.271282072782 ], [ 9.43697583449, 9.413938363703998, 7.55139706447 ], [ 6.917663141702, 6.569490629754, 9.862558615572 ], [ 0.19367952065799998, 1.80384091051, 0.005081940992 ], [ 3.0444796808479997, 3.291311142936, 8.670029548336 ], [ 8.831887383798, 3.9691050970779997, 3.7916540403299996 ], [ 8.37284518263, 7.154231465146, 5.326330740252001 ], [ 3.103616798876, 5.2857843946420004, 6.942040577398 ], [ 8.408468397904, 9.809277640484, 4.245584523508 ], [ 2.76692828249, 9.715053293146, 2.7368634401759997 ], [ 8.101249183872, 3.5829768383459997, 9.56283327937 ], [ 5.238538224482, 6.520140218401999, 6.463216523892 ], [ 5.595177329528, 2.5075011502480002, 0.153609607016 ], [ 0.327219431022, 3.389346946018, 7.630623730482 ], [ 1.053530040572, 5.409805591312, 9.24019950604 ], [ 1.6659337071059999, 3.4067466385159997, 4.5144906667799996 ], [ 4.495522719054, 0.548661039482, 8.529601225768 ], [ 4.707981599784, 4.20679502078, 4.463730810856 ], [ 2.172807692728, 7.4917934401399995, 1.106235327032 ], [ 4.347550890326, 2.883068500356, 2.5267073139579996 ], [ 9.921536922944, 7.005554914132, 3.325078258668 ], [ 1.175982982014, 7.672778033984001, 6.840461311554 ], [ 9.260428013348, 5.295273331338, 1.49450752962 ], [ 0.815562198222, 2.102940929754, 2.8307503148699995 ], [ 5.783308402892, 4.516555205308, 8.527010626942 ], [ 1.7278897142779999, 9.258671170466, 9.022837346306 ], [ 9.228576551154, 1.7037405688999998, 5.557023069424 ], [ 7.368645702078, 9.849258223131999, 9.688899163236 ], [ 3.53060902453, 8.818775579012, 6.705224112304 ], [ 4.608794419446, 8.027878660799999, 0.39233179998199996 ], [ 6.672975623469999, 4.438658578539999, 1.783701734196 ], [ 4.519195432464, 2.629189815408, 6.680489352632 ], [ 0.016000173591999997, 9.65811967297, 1.740723600416 ], [ 7.0343194942, 7.831211514675999, 2.477555415926 ], [ 0.321323585418, 5.288156628816, 5.6683791162779995 ], [ 6.727149908498, 2.1879641847099998, 4.268155487992 ], [ 3.532663637392, 7.052890415285999, 8.432875610598 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_48600_of_100000_of_AIMD_NVT_simulation_for_shrunken_structure_at_680_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_9644474147701369151813788
9644474147701369151813788799164730701459936029837058417329748461927797194805300872011739668977663429686771494273086092044167064828650410643155911951578528
2025-04-16T18:34:37
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-93.47642
[ [ 0.63303568, -0.20744714, 0.55438429 ], [ -0.62712639, -0.03421108, 1.00772884 ], [ -0.06458033, 0.23044554, -0.26939081 ], [ 0.54693469, -0.31527203, 0.59138771 ], [ 0.22099703, -0.23095538, -0.1002894 ], [ -0.04547984, -0.07920058, -0.30855916 ], [ -0.47430054, -0.79182886, -0.03880063 ], [ -0.35391435, 0.09472687, 0.08717484 ], [ 0.17729593, 0.39541829, -0.18642256 ], [ 0.01946354, -0.21703604, 0.12759207 ], [ -0.33268281, -0.1776836, -0.09379286 ], [ -0.56318041, -0.12591677, 0.45373412 ], [ -0.18752433, -0.11836012, -0.30233158 ], [ 0.3057254, -0.08926819, -0.21052353 ], [ -0.53163899, -0.10184137, -0.30136915 ], [ -0.14155513, -0.26097249, 0.19550442 ], [ -0.01993061, 0.44011207, -0.34376596 ], [ 0.20624781, -0.11180293, 0.38841049 ], [ 0.13979853, 0.16727473, -0.08766329 ], [ 0.08236971, 0.05719118, -0.19564219 ], [ -0.06255421, -0.34830205, -0.4314213 ], [ 0.2282677, -0.08360131, -0.0447854 ], [ 0.10419892, -0.22768252, -0.09546536 ], [ 0.46466589, 0.32748357, 0.06786859 ], [ 0.18286569, 0.06387017, -0.00615241 ], [ -0.10634659, -0.01259396, 0.12854379 ], [ 0.6528048, 0.22323316, -0.06281724 ], [ 0.33385178, 0.49083687, -0.16462229 ], [ -0.44324149, 0.23810274, 0.50220034 ], [ -0.1083265, -0.18140041, 0.17144663 ], [ 0.47663105, 0.22356403, -0.24727223 ], [ -0.40712779, -0.6398147, -0.29767942 ], [ -0.16632168, 0.3667545, -0.00361372 ], [ -0.70963037, 0.30608041, -0.14903203 ], [ 0.07009116, -0.23709303, 0.25194922 ], [ -0.18252909, 0.12451875, -0.08741516 ], [ 0.40915945, -0.2055852, 0.73601906 ], [ -0.25305613, 0.14290949, -0.30496572 ], [ 0.02341966, 0.32473378, 0.04771988 ], [ -0.25504198, -0.26903022, 0.04694831 ], [ -0.27456399, -0.11611054, 0.14194234 ], [ -0.04735301, -0.14108987, -0.20755191 ], [ 0.04295613, 0.45716123, -0.15847528 ], [ 0.15068237, 0.01495688, -0.88893266 ], [ -0.52117687, -0.24502948, -0.26840479 ], [ 0.1590189, 0.04272689, 0.37297088 ], [ 0.19355574, 0.42721613, 0.51089395 ], [ 0.42783616, -0.40016082, 0.15930333 ], [ -0.29122965, 0.09545714, -0.02624567 ], [ 0.23184888, -0.22587246, -0.41482705 ], [ -0.25722919, 0.16800808, 0.09707667 ], [ 0.10663347, 0.56440376, -0.09727929 ], [ 0.47678562, -0.27570706, -0.02188358 ], [ 0.36050058, 0.48368394, -0.22340612 ] ]
[ [ -0.0022463462225549907, -0.002647288791345719, -0.0024234968165127778 ], [ 0, 0.0019819830340642554, -0.0013798774749915514 ], [ 0, 0, 0.003218507749429769 ] ]
true
null
null
null
null
null
1.187424
0.499976
null
CO_2345847672461992912351665
2345847672461992912351665122736995976294005111960475121768936641910512090670662537265986678685085285753016768296128210654060665291849944439251856222658673
4826147059830184363348238813820951306328971944885451194224648372479146736079760248944171156645049704244183619702415999027515854860529167847854346468961851
[ [ 10.612305, 0, 0 ], [ 0, 10.612305, 0 ], [ 0, 0, 10.612305 ] ]
[ [ 0.10883980008, 4.940134100549999, 8.559131739345 ], [ 5.0758018076699996, 9.597291088275, 10.388969041274999 ], [ 0.167854828185, 10.334145873645, 5.765760817245 ], [ 3.3246547473149994, 4.604053013504999, 7.85212936794 ], [ 6.140396408355, 10.486432450394998, 2.298593426085 ], [ 1.63516517901, 7.714562058224999, 5.0549380160399995 ], [ 7.27503222204, 8.864925307919998, 4.917052337175 ], [ 7.3887855193349985, 6.232765911075, 2.752906203135 ], [ 9.73744780041, 9.865973426264999, 8.54233246053 ], [ 1.4451094087649998, 9.514971438389999, 2.69102585268 ], [ 7.533102255029999, 2.0285421007499997, 0.12535254665999998 ], [ 7.9317110431349995, 8.283890996864999, 1.008222036525 ], [ 10.42803293598, 0.33036105465, 1.120415324985 ], [ 4.139531199045, 7.745125496624999, 8.832568389975 ], [ 2.338898960475, 4.53088117053, 5.6271428893349995 ], [ 3.9201536300849993, 1.5970988409749998, 6.72281031906 ], [ 1.0411732435499998, 2.0256024922649996, 6.993668179575 ], [ 8.9083933092, 2.355581503935, 2.462638436775 ], [ 6.439822593929999, 6.552015882389999, 7.171381839104999 ], [ 4.218316951365, 7.418298339539999, 5.96335132404 ], [ 8.964277707329998, 7.286015957715, 9.633595783679999 ], [ 3.749231845755, 5.83500610737, 3.6395324489699994 ], [ 2.3731767056249997, 9.67330702899, 7.496553476609999 ], [ 6.948258126479999, 4.339106206875, 4.455353395845 ], [ 4.7332896637949995, 1.9812536696699998, 9.559214137935 ], [ 10.02707882847, 2.2049716713749996, 9.35621135559 ], [ 9.86029584309, 6.973324390889999, 2.03024006955 ], [ 7.590132782099999, 0.07798982944499999, 6.606128025584999 ], [ 2.5993885990049996, 6.529019017454999, 10.508336247915 ], [ 6.769737931769999, 5.1126901798499995, 9.49257947484 ], [ 8.928758322495, 9.822993591014999, 3.409383390435 ], [ 4.229099053245, 3.37490401149, 3.5057537321399996 ], [ 9.75266584578, 5.820074594235, 4.64358384963 ], [ 2.061387184725, 6.730026686459999, 7.702846073504999 ], [ 6.6157215493049994, 1.7178244226549997, 4.10188935321 ], [ 3.6313397495099995, 0.7602761425049999, 1.6589367422099996 ], [ 1.9362999456899999, 1.14046196913, 9.020682108405 ], [ 7.77007502568, 2.590283241315, 7.98043213539 ], [ 0.9001675470149999, 8.45357114151, 10.15480853145 ], [ 9.916891265655, 3.254486186655, 5.24657501973 ], [ 9.961993561905, 7.887935285009999, 6.6210064771949995 ], [ 4.2396901336349995, 10.286539073415, 4.88756074158 ], [ 8.002696751279998, 10.214725605479998, 10.430229683115 ], [ 6.082262201564999, 10.06912478088, 8.51285147724 ], [ 8.899616932965, 5.312212126154999, 7.1813467934999995 ], [ 1.3091021078849998, 1.7199362713499997, 3.500627988825 ], [ 5.17706442198, 3.5290159046999996, 5.928744597435 ], [ 3.142887187275, 4.250111417145, 10.608792327045 ], [ 6.12582571359, 3.73718687958, 1.63079290935 ], [ 1.0385095549949999, 4.929532407855, 3.0383029214999997 ], [ 1.43699099544, 2.516230577025, 0.8581215946049999 ], [ 3.8452625937, 8.099067092984999, 2.6500411307699996 ], [ 5.169837442275, 6.842952223964999, 0.7234302195449999 ], [ 8.85110808681, 4.3558418118599995, 0.8259238612349998 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_28400_of_100000_of_AIMD_NVT_simulation_for_expanded_structure_at_907_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_3784348017871226524950727
3784348017871226524950727455876226229305210101528423712522884549219725348334835895302461271714207460225608569740588175189241409646715009699916518717068169
2025-04-16T16:30:40
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-21.410502
[ [ 0, 0, -0.00808912 ], [ 0, 0, -0.0143953 ], [ 0, 0, 0.00116484 ], [ 0, 0, -0.01540804 ], [ 0, 0, 0.00345235 ], [ 0, 0, 0.00360479 ], [ 0, 0, -0.00345235 ], [ 0, 0, 0.01540804 ], [ 0, 0, -0.00360479 ], [ 0, 0, 0.0143953 ], [ 0, 0, 0.00808912 ], [ 0, 0, -0.00116484 ] ]
[ [ -0.001985411338989375, 0, 0 ], [ 0, -0.001985412038038397, 0 ], [ 0, 0, 0.0003519727492455993 ] ]
true
null
null
null
null
null
0.015408
0.007686
null
CO_1182848174957958783809437
11828481749579587838094370630911409462594012577198332362925219575568678308022115165549295931793853911959545796868971009107828443334451658571337768068365204
10751825045936635692356362043993937534923012383343423254510944533580895002310977281651300733866906697668352566134730839625049823872722842707878343508633279
[ [ 4.8442, 0, 0 ], [ 2.4221, 4.195201, 0 ], [ 0, 0, 23.953719 ] ]
[ [ 4.8442024221, 2.796802065067, 1.871911278693 ], [ 0, 0, 23.897068454565 ], [ 2.4220975779, 1.398398934933, 4.028680183734 ], [ 4.8442024221, 2.796802065067, 4.934442160281 ], [ 0, 0, 2.960751529557 ], [ 2.4220975779, 1.398398934933, 1.15840185084 ], [ 4.8442024221, 2.796802065067, 8.01802836087 ], [ 0, 0, 6.044337730146 ], [ 2.4220975779, 1.398398934933, 9.820401993306 ], [ 4.8442024221, 2.796802065067, 11.035430435862 ], [ 0, 0, 9.106868611734 ], [ 2.4220975779, 1.398398934933, 6.950123660412 ] ]
[ true, true, true ]
Li12
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
12
1
3
[ 1, 1, 1 ]
[ "test_Li_surface_mp_Li_mp-135__1_1_1_" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_3220474972404769445344258
3220474972404769445344258047341035975147902371889771219441283960740329912899775171372329756868012064229052143549888189491705080662801043638583188193292295
2025-04-16T15:43:48
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-95.979965
[ [ -0.0577286, 0.08154488, 0.31676128 ], [ -0.16394563, 0.03751087, 0.26546618 ], [ 0.20396537, 0.44313156, 0.12019072 ], [ -0.10824132, 0.18821252, -0.2300332 ], [ 0.19408408, -0.2550908, 0.40394377 ], [ -0.22063766, -0.12927996, 0.07572625 ], [ 0.0425634, 0.18341471, -0.03844959 ], [ -0.24294601, 0.56043968, 0.00003638 ], [ -0.00157499, 0.27074848, 0.30825917 ], [ -0.13122994, -0.25688664, 0.12888997 ], [ -0.45007147, -0.09617485, 0.02142571 ], [ 0.56384371, 0.02680622, 0.16854007 ], [ -0.60787386, 0.01795279, 0.02529431 ], [ -0.10971636, -0.03601603, -0.29376041 ], [ 0.27116338, -0.06662523, -0.0478752 ], [ -0.13972345, 0.16268943, -0.08211103 ], [ 0.15700305, -0.00102933, 0.3227323 ], [ 0.38078455, 0.27579326, 0.30833851 ], [ -0.005375, -0.00806957, -0.16426506 ], [ -0.67260219, -0.03240461, 0.02729763 ], [ 0.28630513, 0.2063584, -0.3327424 ], [ 0.51789372, 0.28400483, 1.02916909 ], [ 0.09576999, 0.11955891, 0.19966534 ], [ -0.00621981, -0.01088735, 0.21652491 ], [ -0.16723196, 0.25882638, -0.13184088 ], [ -0.08982525, 0.05752735, 0.1398408 ], [ -0.00068786, 0.07465394, 0.38796064 ], [ 0.22738954, -0.32934992, 0.25699552 ], [ 0.02199775, -0.62355552, -0.52733838 ], [ 0.16203954, -0.29709935, 0.01859891 ], [ -0.2204298, -0.16796398, -0.08515314 ], [ 0.24305595, 0.0686002, -0.02665995 ], [ -0.36621676, -0.34591874, 0.14535546 ], [ -0.12615093, 0.07182718, -0.01272652 ], [ 0.27898767, 0.000015, -0.23104897 ], [ -0.02492687, 0.65252811, -0.84192858 ], [ 0.07503727, 0.08920722, -0.60267403 ], [ 0.38741555, -0.10537953, 0.16367463 ], [ -0.15510264, 0.22406497, 0.28928256 ], [ -0.51458491, 0.39903474, -0.22833486 ], [ 0.07808555, -0.34591612, 0.40470354 ], [ -0.28802742, -0.20694531, -0.47514878 ], [ 0.4438884, -0.05950572, -0.10236607 ], [ 0.3125552, -0.30921421, -0.13785958 ], [ 0.16255547, -0.03195683, -0.23606484 ], [ -0.13911748, 0.11200285, -0.13620625 ], [ 0.30164069, -0.21240397, -0.09267615 ], [ -0.35962491, 0.16833023, -0.10412824 ], [ -0.11465755, -0.19510128, -0.55415146 ], [ -0.10632873, 0.01756439, 0.27626738 ], [ -0.45823764, 0.16161466, -0.0443391 ], [ 0.30919786, -0.29394477, -0.84301952 ], [ 0.63121781, -0.96874995, 0.08073914 ], [ -0.29940364, 0.1715058, 0.50122203 ] ]
[ [ 0.006621999492604256, -0.00024848172469350767, -0.003296719451169263 ], [ 0, 0.005310296105651425, -0.00005596746253557616 ], [ 0, 0, 0.00703439758368992 ] ]
true
null
null
null
null
null
1.186618
0.461635
null
CO_1431520697522341750605275
1431520697522341750605275465731522263480340028231678843596106479285586735206892242038977770907877008248632604896665309803924271851623435728951817438468025
7733570507520064293381554420451820128243223763291069595676438075645757057807950957305617107693564437933159319458288465735143134037638615295585474215348799
[ [ 10.280451, 0, 0 ], [ 0, 10.280451, 0 ], [ 0, 0, 10.280451 ] ]
[ [ 9.310151193267, 0.385352425284, 2.989483187643 ], [ 6.7666339700039995, 1.65124603962, 8.097160779776999 ], [ 9.949841976291, 5.8300643230019995, 2.607903687876 ], [ 5.11226267328, 7.793959438433999, 1.4934925190249997 ], [ 3.7805022093869995, 5.724268201760999, 0.774549739242 ], [ 10.089769194852, 9.462229904909998, 10.208785976079 ], [ 2.0279320447109996, 2.0595752728889996, 6.877251622764 ], [ 5.096728911819, 0.6864154328189999, 5.368749645279 ], [ 9.59906270772, 2.05855750824, 6.830712021087 ], [ 1.136688906168, 8.678910940965, 7.650793877807999 ], [ 1.5086459037989999, 1.038973219413, 9.060644647497 ], [ 5.135517053441999, 5.777459255234999, 8.796005277854999 ], [ 2.3586438729299997, 4.315949219270999, 9.290299642386 ], [ 5.823885771951, 10.243307730537, 0.39471791614499996 ], [ 2.957264254209, 4.6409553971849995, 6.061004374266 ], [ 3.4244593499039997, 9.766315365038999, 2.9134181306939997 ], [ 0.968839982691, 8.752128312986999, 2.2002221230199996 ], [ 0.5224628002709999, 1.5735155496089999, 1.248550493499 ], [ 6.144101259698999, 3.260146901571, 5.950695135036 ], [ 0.313934132187, 2.9781849719939997, 4.356639244329 ], [ 0.032424542454, 4.69271746797, 7.013303111297999 ], [ 7.265009673582, 2.2513982080979997, 2.694033306354 ], [ 3.402654513333, 1.957068895968, 0.46604368518299993 ], [ 8.180483835132, 4.543229429979, 4.320472617710999 ], [ 9.370764732363, 7.963977537072, 4.291173332361 ], [ 7.749465646506, 5.895519954519, 0.671806911948 ], [ 3.151492814952, 8.709813976670999, 9.740470311225 ], [ 5.9098303423109995, 9.115172159600998, 7.238424427296 ], [ 3.4611297186209997, 7.1212786881509995, 3.8679066037889998 ], [ 8.662585584777, 10.037595906027, 8.062926877947 ], [ 1.499650509174, 6.782373340484999, 0.595217551998 ], [ 7.871278710404999, 8.609281446341999, 1.7696973960419997 ], [ 5.070709090338, 1.5767950134779998, 2.5430032007129997 ], [ 1.18759769952, 6.438481974083999, 5.133615170006999 ], [ 3.8265277885139994, 0.35255778659399994, 8.109024420230998 ], [ 2.0917942063229997, 4.160786372327999, 2.868975741021 ], [ 0.7746114219479999, 10.110761875794, 5.6659574836890005 ], [ 6.3175838703239995, 6.248900177193, 3.1042027403519996 ], [ 4.890975965505, 4.052779954122, 3.4535324653319996 ], [ 7.36614875052, 7.708498049270999, 9.31881761346 ], [ 9.127539542154, 3.917149964079, 1.336211899176 ], [ 8.008512450804, 0.6632946985199999, 5.569907229996001 ], [ 4.248118803573, 3.137747851965, 8.255006824431 ], [ 9.946726999637999, 3.4754915086679996, 9.407722953708 ], [ 6.236203820208, 8.808393221309998, 4.309904314083 ], [ 5.680401517344, 6.118523497611, 6.070554913244999 ], [ 9.759180732045, 6.71056439025, 9.12523672113 ], [ 3.0789333917939996, 6.704046584316, 7.842256997231999 ], [ 5.999002974285, 3.9778663076849994, 1.046683557663 ], [ 8.407887411252, 7.0074638151299995, 6.455773692666 ], [ 7.825140046317, 4.428252865995, 8.244685251627 ], [ 7.915022029409999, 1.596276468123, 0.5647565756849999 ], [ 2.7537832875659998, 2.4873037171949997, 4.412852750397 ], [ 3.615747701661, 8.673328656072, 5.690692248794999 ] ]
[ true, true, true ]
Li54
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
54
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_61300_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_907_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}
PO_3498623841255492780410454
3498623841255492780410454767207211418746601422327880949235903988432722079431887407762881932520012238854553339628729954616302883402506198725003076278694185
2025-04-16T18:47:35
DS_jf20mvwao5xi_0
1
VASP
DFT-PBE
-98.154865
[ [ 0.07192432, -0.16218966, -0.08728831 ], [ 0.0998725, -0.18557038, -0.39586773 ], [ -0.02887968, 0.31933058, 0.0982189 ], [ -0.0695208, -0.1825957, 0.09903985 ], [ -0.13229398, -0.36972557, 0.04776604 ], [ -0.48580871, 0.12055164, 0.0077637 ], [ 0.0371398, 0.28363727, 0.29774039 ], [ -0.08814847, 0.00906615, -0.13663736 ], [ 0.2643773, 0.15437151, -0.02401055 ], [ 0.00786101, -0.17336965, 0.21336624 ], [ 0.08212844, -0.39595796, 0.00021905 ], [ 0.06679651, 0.15027358, -0.04143815 ], [ 0.03167912, -0.08288503, 0.0305045 ], [ 0.2079027, 0.19722042, 0.29277067 ], [ -0.32410822, -0.31151191, 0.35563223 ], [ 0.07827848, -0.28496286, -0.1011929 ], [ 0.07284696, 0.07023039, -0.0894487 ], [ 0.09796711, 0.49003494, -0.02850193 ], [ -0.1939331, -0.24608751, -0.00114659 ], [ -0.25385934, 0.22478786, -0.14068922 ], [ 0.07252713, 0.02169958, -0.24754652 ], [ -0.06493634, -0.05016569, 0.3974962 ], [ -0.09345338, 0.0846809, 0.17636617 ], [ 0.11182128, 0.03324299, -0.23733887 ], [ -0.04333546, -0.17046532, -0.02365051 ], [ -0.11771698, -0.07766858, -0.19633396 ], [ -0.23568607, 0.01481935, -0.16017783 ], [ 0.34706544, 0.02558091, -0.0105952 ], [ -0.16411818, -0.09990681, -0.14854119 ], [ -0.03049972, 0.05216731, -0.11229359 ], [ 0.05530512, -0.01048755, 0.32672649 ], [ 0.35043207, 0.20786373, 0.04388297 ], [ -0.19473924, 0.10335231, 0.04653447 ], [ 0.10727931, 0.16345013, 0.21418854 ], [ -0.19430622, -0.17044505, -0.11450697 ], [ -0.31277276, 0.02598556, 0.25855118 ], [ 0.14209006, -0.23107205, -0.27465988 ], [ 0.1754778, 0.34649596, -0.3293343 ], [ -0.03317291, 0.11571022, 0.02485093 ], [ 0.20933223, 0.14866319, -0.05019212 ], [ 0.11080386, -0.10539499, -0.04193496 ], [ 0.20097295, 0.05659114, 0.13334806 ], [ -0.03545866, 0.02623519, 0.13980244 ], [ -0.23714241, -0.30745439, -0.03325615 ], [ 0.19725359, 0.03090212, 0.05724846 ], [ -0.25499741, 0.30573488, 0.0353427 ], [ 0.36421055, 0.19483723, 0.1514259 ], [ 0.03356204, -0.08362096, -0.15680252 ], [ 0.05326842, -0.17993602, -0.21393419 ], [ -0.221585, -0.04424924, 0.0127338 ], [ 0.18194242, 0.09370665, -0.28747748 ], [ -0.09854352, -0.17132753, 0.14695282 ], [ 0.0768981, 0.02582673, 0.07632495 ] ]
[ [ 0.002848483388629909, 0.0004875623260623727, 0.0014983622085318598 ], [ 0, 0.002369744072350903, 0.00041020429425055313 ], [ 0, 0, 0.0013503236983446563 ] ]
true
null
null
null
null
null
0.573202
0.29662
null
CO_3239718288543596438420015
3239718288543596438420015093366594814642569543714543603246431564693664401549544925582901431050378202300417011273437200362864972603650127092643461301144060
9772322860088969530647290038159107839804560927414126949710175868158371177505027696514441955349972545925715203220740231199618548782065937889786242684113515
[ [ 10.280451, 0, 0 ], [ 0, 10.280451, 0 ], [ 0, 0, 10.280451 ] ]
[ [ 10.250524607138999, 0.039415249134, 10.147843462551 ], [ 10.273213562495998, 0.088668889875, 3.6971380322279996 ], [ 0.16560778515899996, 9.733489884995999, 7.0081834466999995 ], [ 10.150660306125, 3.4908916242659997, 10.159172519553 ], [ 10.257700361937, 3.6835781173589996, 3.5334629718569994 ], [ 0.258172965963, 3.341444708079, 6.789764984753999 ], [ 10.182817556853, 6.675538893693, 9.971184192567 ], [ 10.208117746764, 6.691905371685, 3.6563349222089996 ], [ 10.016973321320998, 6.550220196002999, 6.7647320865689995 ], [ 2.975943833676, 10.219343999256, 10.201918634811 ], [ 3.2730488675759997, 0.315332273523, 3.479274714636 ], [ 3.320030528646, 10.176844614821999, 6.832798952639999 ], [ 3.5111029909319997, 3.6238384165979993, 10.158565972944 ], [ 3.2498458896689995, 3.152716188621, 3.0922774171919998 ], [ 3.5636669368949994, 3.5185768788089997, 6.497584286882999 ], [ 3.1954109016239998, 6.9025312517729995, 0.331822116927 ], [ 3.3944198720819996, 6.749907676226999, 3.237848603352 ], [ 5.047865928216, 8.243420756153998, 8.823711093299998 ], [ 7.2517376113409995, 10.174973572739999, 0.184379888685 ], [ 6.9802411808819995, 10.115182469724, 3.641212378788 ], [ 6.751490865680999, 3.4463875518869997, 0.063605150337 ], [ 6.928252940175, 3.316617418914, 3.1412534857559997 ], [ 6.677389374872999, 3.3240501849869997, 6.862694504148 ], [ 6.517929299412, 6.704899861748999, 0.408493720485 ], [ 6.722880370547999, 7.058639900207999, 3.518463793848 ], [ 6.814643676173999, 6.9398698498049995, 6.935839913013 ], [ 1.594693278669, 1.737108366372, 1.670069545401 ], [ 1.50361876326, 1.6370076149849997, 5.238722501030999 ], [ 1.9757895972389998, 1.9220948016659998, 8.575448482100999 ], [ 1.5474443258729997, 5.090355032199, 1.7007772525379998 ], [ 1.892805796767, 5.116395414582, 4.865655214692 ], [ 1.4732297501039997, 4.98725238912, 8.417602437447 ], [ 1.5370096681079999, 8.517209727186, 1.850368095039 ], [ 1.724483972544, 8.260064806323, 4.958549369928 ], [ 2.137059032076, 8.156016361751998, 8.397504155741998 ], [ 5.372203876814999, 1.507679541405, 1.4741961124979999 ], [ 5.088987732216, 1.8025125956339998, 5.18833801068 ], [ 5.063625859599, 0.9692306398289999, 8.943899845940999 ], [ 5.041296720027, 4.926299595141, 1.8979357418159999 ], [ 5.035992007310999, 5.060356676181, 4.920583664384999 ], [ 4.420532247293999, 5.661403243895999, 8.123386210278 ], [ 4.8046407380069995, 8.790001494471, 1.6615367710709998 ], [ 4.8811581348, 8.420984705826, 5.161783605747 ], [ 6.852671064422999, 10.260044304765, 6.778795743536999 ], [ 8.615994580845, 1.6843799331929998, 1.7355971400749999 ], [ 8.765030278992, 1.520283374331, 5.309287516695 ], [ 8.294123940486, 1.520540385606, 8.400649973748 ], [ 8.505993755145, 5.295696760473, 1.8678140203859996 ], [ 8.221194421092, 5.139495587979, 5.272514343468 ], [ 8.464604659418999, 5.05921554612, 8.504945149143 ], [ 8.615511399648, 8.431152071865, 2.0324451626999998 ], [ 8.701558774518, 8.58335414892, 5.165525689911 ], [ 8.348713135296, 8.377961018391, 8.605241229099 ] ]
[ true, true, true ]
Li53
Li
A
[ "Li" ]
[ 1 ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3 ]
53
1
3
[ 1, 1, 1 ]
[ "test_Snapshot_16_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K" ]
null
data/MD/3085/MD_3675108599051427861473085.json
null
null
null
{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "3x3x3", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3675108599051427861473085714243225308802435611563687933878560098495337117258463412585021990865015101366300445184453674582578239621276593682205519717051581", "id": "MD_3675108599051427861473085"}