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_1005373654445322108395263
10053736544453221083952633050452446593424527765085517359235117457702615332649267359309779281992487531021202778308482442821123824890451465677835304584728209
2025-04-16T20:42:26
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-919.696106
[ [ -1.7702380418777466, -1.170490026473999, 2.633302927017212 ], [ -2.4324309825897217, 2.349234104156494, -2.7282509803771973 ], [ 1.020980954170227, -0.019314000383019447, 0.8317769765853882 ], [ -0.5858349800109863, 0.5981469750404358, 1.8379820585250854...
[ [ -43.26369094848633, -3.224579334259033, -9.329087257385254 ], [ -3.224579334259033, -26.893394470214844, 10.445761680603027 ], [ -9.329087257385254, 10.445761680603027, -23.949996948242188 ] ]
true
null
null
null
null
null
6.108893
2.677283
null
CO_1318983377403763423840969
13189833774037634238409699446249771704387155580953988139970261410180243877684544737112747791880538998714643272690735981258476627438577310487148834008411619
3506477897653492341186546102863618661478531582154302607733958235478149399388177244904908235240949387464395795813646006795991141500672945379877464041443578
[ [ 10.774171829223633, 0, 0 ], [ 0, 10.96168041229248, 0 ], [ -1.8418689966201782, 0, 10.95582103729248 ] ]
[ [ 10.30016040802002, 3.8888800144195557, 1.677150011062622 ], [ 0.22551000118255615, 1.960279941558838, 6.969759941101074 ], [ 0.793429970741272, 8.099550247192383, 1.6125799417495728 ], [ -0.04259999841451645, 7.7953901290893555, 7.8369598388671875 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.000_set.000_2511" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005385227851631494279062
10053852278516314942790629404411046326167006299930100435582699838876581452471262488782591595747243958422506704939641683711565234994351244838560705243353666
2025-04-16T17:27:48
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-935.398132
[ [ -2.440458059310913, 0.5408830046653748, -1.1337529420852661 ], [ -1.2311660051345825, 2.490077018737793, 0.2986319959163666 ], [ 4.427280902862549, 0.0518219992518425, -0.8643959760665894 ], [ 6.78494119644165, 3.9297280311584473, -1.9859819412231445 ]...
[ [ 217.2909393310547, 8.105289459228516, 2.435703754425049 ], [ 8.105289459228516, 185.86924743652344, -9.486388206481934 ], [ 2.435703754425049, -9.486388206481934, 241.3706512451172 ] ]
true
null
null
null
null
null
8.088406
3.19977
null
CO_9802910042644677465664973
9802910042644677465664973962072692637698971131408861536573206720382498928366165875364409480463947757111297228227158386163564674738302268396871375971347982
9361702140355145006452137801650082185824520483182151488630906986173152285508195519644161181538781820867808334610139990587101526592686019583403734817991037
[ [ 9.471892356872559, 0, 0 ], [ -0.11258433759212494, 9.766236305236816, 0 ], [ 0.01429736241698265, -0.015545772388577461, 10.324506759643555 ] ]
[ [ 2.529829978942871, 4.969279766082764, 2.690229892730713 ], [ 2.753659963607788, 4.800370216369629, 7.710849761962891 ], [ 2.3354299068450928, 0.12536999583244324, 2.6687300205230713 ], [ 2.2306599617004395, 9.633190155029297, 7.983109951019287 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.005_set.000_2735" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005389055568076509935417
10053890555680765099354176144462796164055806613869367383974814588016249848355996006690172650530396285433567658398299298046673952290627199100294450296256440
2025-04-16T22:03:29
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-919.231384
[ [ 0.3733859956264496, -1.566923975944519, -3.0946168899536133 ], [ 3.261723041534424, -1.8491450548171997, 0.8597760200500488 ], [ 3.6955740451812744, -1.9939119815826416, 0.165243998169899 ], [ 0.878803014755249, -0.720441997051239, 1.6031299829483032 ]...
[ [ -43.37361145019531, 29.460546493530273, 25.1796817779541 ], [ 29.460546493530273, -63.70188903808594, 5.878552436828613 ], [ 25.1796817779541, 5.878552436828613, -34.956180572509766 ] ]
true
null
null
null
null
null
8.362118
2.946338
null
CO_7139220036967137647822810
7139220036967137647822810199039418342772152407179777597891929415482659990841827186708736458785558495400336243270332330630446095034719430303531394431060721
5886796022360369680843549352894973588202023805890990503573527535650688334285150475859085594425706762271879614923347034686206872035911222398638942164510009
[ [ 10.074972152709961, 0, 0 ], [ -0.024762166664004326, 11.899421691894531, 0 ], [ -0.3735944926738739, 0.06461311876773834, 10.907807350158691 ] ]
[ [ 0.16825999319553375, 0.5891900062561035, 0.16322000324726105 ], [ 9.632820129394531, 0.23177999258041382, 5.345160007476807 ], [ 9.960869789123535, 6.697609901428223, 0.14595000445842743 ], [ -0.17184999585151672, 6.392539978027344, 5.234940052032471 ]...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_3682" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005378765036424730395860
10053787650364247303958609327064197994805007317584638159893155286383937652109145402841652485851584931058228577216799331293504496135403502129266075513951718
2025-04-16T17:05:19
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-930.053223
[ [ 3.2013518810272217, 0.5583429932594299, -2.255518913269043 ], [ -2.3167080879211426, 2.678415060043335, -0.4149329960346222 ], [ 2.0203731060028076, -1.232192039489746, -3.8655340671539307 ], [ 0.1105709969997406, 2.128796100616455, 2.03546404838562 ],...
[ [ 43.04314041137695, 8.95190143585205, -12.559014320373535 ], [ 8.95190143585205, 0.9363220930099487, -22.603422164916992 ], [ -12.559014320373535, -22.603422164916992, 49.272789001464844 ] ]
true
null
null
null
null
null
7.680227
3.246161
null
CO_1087018587223673869844879
10870185872236738698448791305347683692802492003806871185780713438769522631306363390480578980948416751865298315011536831291566646607547330118703506946502138
4638576523130852061965972500722793363547313322717808668740261256028730484119490466934493570491063433650951115472926409430999867045758121846677527011625758
[ [ 10.280425071716309, 0, 0 ], [ 0.00035411599674262106, 10.692143440246582, 0 ], [ 0.00016163800319191068, 0.00032377400202676654, 10.317756652832031 ] ]
[ [ 2.2886500358581543, 2.2909998893737793, 5.196730136871338 ], [ 2.4707601070404053, 2.1955199241638184, 10.148460388183594 ], [ 2.8136699199676514, 8.047220230102539, 5.261509895324707 ], [ 2.654409885406494, 7.704870223999023, 10.021639823913574 ], [...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.001_set.000_530" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005365523848803163860886
10053655238488031638608864747921595182325808654625562738593967081317674831535048884793785797748292930265441003316482099045747549268004230298913191130374292
2025-04-16T16:28:43
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-928.575623
[ [ -1.12778902053833, 0.9036139845848083, 3.4736530780792236 ], [ -1.4838119745254517, 1.9108999967575073, -0.01750599965453148 ], [ 0.046939000487327576, -6.578175067901611, -3.1791279315948486 ], [ 1.117792010307312, 1.5405739545822144, 0.2174019962549209...
[ [ 213.4971923828125, 11.500223159790039, 13.742833137512207 ], [ 11.500223159790039, 246.56460571289062, 28.700197219848633 ], [ 13.742833137512207, 28.700197219848633, 258.7138671875 ] ]
true
null
null
null
null
null
7.981032
3.388378
null
CO_9555772929706543128212941
95557729297065431282129419188369898896839964571538011183505075514037011824985097040466503436584482917158677777283618754478256005304467465360748686894367
11463248553779006129866726630403143369805997138238005021269165013207450270108502960901224115570545716998486624263030209091230557584649274053263808964446494
[ [ 9.961112976074219, 0, 0 ], [ -0.25117090344429016, 9.582796096801758, 0 ], [ -0.012572712264955044, -0.30271774530410767, 9.978062629699707 ] ]
[ [ 2.6634600162506104, 4.5548601150512695, 2.3989500999450684 ], [ 2.4504799842834473, 4.280290126800537, 7.411009788513184 ], [ 2.4857800006866455, 0.15851999819278717, 2.710239887237549 ], [ 2.375420093536377, 9.140509605407715, 7.409440040588379 ], [...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.005_set.000_2957" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005487900450003206201725
10054879004500032062017257568409186945234901214055514007193151631226416635315822388904759302571813688195676557016209366071419372540766714340855466793129298
2025-04-16T21:37:17
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-935.170837
[ [ -2.06558895111084, 0.6933900117874146, -2.085624933242798 ], [ -3.8180229663848877, 1.1430859565734863, 0.2990359961986542 ], [ -0.15559600293636322, -2.4566359519958496, -1.880547046661377 ], [ -1.4690430164337158, 2.132183074951172, -1.771116018295288 ...
[ [ -45.44014358520508, -10.781218528747559, -6.030231952667236 ], [ -10.781218528747559, -62.67375946044922, -7.381845474243164 ], [ -6.030231952667236, -7.381845474243164, -49.330955505371094 ] ]
true
null
null
null
null
null
12.17271
2.721781
null
CO_7663840372172686699958201
7663840372172686699958201134287800763678583263027627096998352856196366066320731565667064059943822731564175521846881151196574994490286858939635160115458177
5536032658860129663700175317844209097035361338176416213473273084512987140440067596097356871685600626120894953785293883303910008056434187584724097516341949
[ [ 10.709722518920898, 0, 0 ], [ 0.05772962421178818, 10.421832084655762, 0 ], [ 1.3071410655975342, 0.13617445528507233, 11.248623847961426 ] ]
[ [ 1.5381200313568115, 0.3008800148963928, 10.994850158691406 ], [ 11.217700004577637, 10.251609802246094, 5.509890079498291 ], [ 11.768199920654297, 5.4105000495910645, 10.89745044708252 ], [ 0.7011200189590454, 5.0225300788879395, 5.094629764556885 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_3297" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005404418363898878390253
10054044183638988783902535649780546063164286215959678434863173463086749962414994163263332949966367840531697238271571844338469792147787586013616030783303724
2025-04-17T17:45:49
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-957.848022
[ [ -0.5985850095748901, 1.0836210250854492, -0.04496899992227554 ], [ -1.8763400316238403, 1.4352819919586182, 1.3902369737625122 ], [ -2.0251779556274414, -0.6689680218696594, -1.0309139490127563 ], [ 0.09987299889326096, 0.22637400031089783, 1.24593400955...
[ [ 1.875830054283142, 7.632822036743164, 7.784262180328369 ], [ 7.632822036743164, -2.785186767578125, 6.629317760467529 ], [ 7.784262180328369, 6.629317760467529, -19.38957405090332 ] ]
true
null
null
null
null
null
6.541605
2.094478
null
CO_5420324103724645337387666
5420324103724645337387666757273525182404477682936962521305358862429750345486695086155304438433399740206277410488230064131840588909819790888521466832052717
8164588256220216515564572370250662426092482020105186451566223435396387607050243911262499386583252899161267065648376197795664487193434796936020155668885559
[ [ 9.849705696105957, 0, 0 ], [ 0.00038561099790968, 11.643105506896973, 0 ], [ 0.00016683399735484272, 0.0003341819974593818, 10.649436950683594 ] ]
[ [ 2.3076999187469482, 3.050719976425171, 5.363890171051025 ], [ 2.401020050048828, 3.0736100673675537, 0.09820999950170517 ], [ 2.552949905395508, 8.942099571228027, 5.3613600730896 ], [ 2.3597300052642822, 9.029950141906738, 10.624309539794922 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.005_set.000_355" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005478588623760746658948
10054785886237607466589482781468286677797867791985293278399932940643509933059600502160158917828982829641595998003251953740158240995769589182157704826906496
2025-04-16T16:20:59
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-944.672791
[ [ 2.6158289909362793, 1.557865023612976, -0.2659519910812378 ], [ 5.675376892089844, -3.090096950531006, 0.5392410159111023 ], [ 3.0665159225463867, -0.4351919889450073, 5.607715129852295 ], [ -2.065311908721924, -1.8086680173873901, 3.849571943283081 ],...
[ [ 79.08106994628906, 2.898792028427124, 27.159103393554688 ], [ 2.898792028427124, 46.41848373413086, -19.299123764038086 ], [ 27.159103393554688, -19.299123764038086, 83.46791076660156 ] ]
true
null
null
null
null
null
7.849352
3.155694
null
CO_1250133895751646213233232
12501338957516462132332325904578186030080270897049909233913353870813862983250786975237899520640802072810784713471444083988575868843423936324595934062686478
2947339979528488742683781224880743007353998083134100283991779288171773537290714831302265946195205372437855854130211101305854955526715056193482144827747639
[ [ 10.19968318939209, 0, 0 ], [ 0.0030261659994721413, 10.627253532409668, 0 ], [ -1.8797506093978882, 0.2918180823326111, 10.373329162597656 ] ]
[ [ 1.1531100273132324, 2.8997199535369873, 1.0454299449920654 ], [ 0.25516000390052795, 2.987370014190674, 6.398409843444824 ], [ 0.9543399810791016, 8.190710067749023, 1.1366900205612183 ], [ 0.27136000990867615, 8.4827299118042, 6.205979824066162 ], [...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.005_set.000_1114" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005761826629479488231743
10057618266294794882317434460746288036321225544368554574899304079226706749243751732394199223304071811682646513410884044802533502799067653939074548085896791
2025-04-16T19:01:02
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-932.216492
[ [ 0.1767439991235733, -0.6429330110549927, -3.2148420810699463 ], [ 4.047360897064209, 1.691298007965088, 2.885962963104248 ], [ 3.989933967590332, -1.0821620225906372, 1.4647380113601685 ], [ 0.3534899950027466, -3.490792989730835, 4.1539812088012695 ],...
[ [ 131.19158935546875, 8.431283950805664, 1.0791696310043335 ], [ 8.431283950805664, 139.35121154785156, -12.242897033691406 ], [ 1.0791696310043335, -12.242897033691406, 141.6502227783203 ] ]
true
null
null
null
null
null
9.565164
3.686798
null
CO_3903747949703666371825471
3903747949703666371825471706833298071468552205697959194588805235403635710066165186890076300198281290326803206049067858232288236117115562458084394561647657
5594221744847073274633891500987092653622370590871451618611072475635974042133732613885582738453067215120377874239388217199173298220093819167060022547015098
[ [ 10.253493309020996, 0, 0 ], [ -0.13978299498558044, 10.122634887695312, 0 ], [ -0.3716515004634857, 0.10465177893638611, 10.140034675598145 ] ]
[ [ 2.555999994277954, 5.304369926452637, 2.1602001190185547 ], [ 1.810770034790039, 4.787479877471924, 7.264150142669678 ], [ 2.567349910736084, 9.959329605102539, 2.279819965362549 ], [ 2.422369956970215, 0.30559998750686646, 7.462609767913818 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.002_set.000_1012" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005772740622950921029596
10057727406229509210295966573151302401108420981015584356914542622172748806479251794585549766474674346934950567056690351791112107145302291073435033941699595
2025-04-16T18:54:19
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-928.223511
[ [ 0.7200959920883179, 1.934499979019165, 1.666409969329834 ], [ 3.3831961154937744, -1.1403700113296509, -4.521254062652588 ], [ 1.9617929458618164, -2.6305179595947266, 1.199167013168335 ], [ 1.3078299760818481, 3.7749829292297363, 1.6223989725112915 ],...
[ [ 239.02114868164062, -17.042675018310547, 5.577773094177246 ], [ -17.042675018310547, 237.50494384765625, 14.167936325073242 ], [ 5.577773094177246, 14.167936325073242, 231.31272888183594 ] ]
true
null
null
null
null
null
8.990051
3.597721
null
CO_1319897684362117786817572
13198976843621177868175723171421093617330562277923839039814321937626739782760375224442986321027792662139667541157494924182066371287756434242990508645568875
2156027939747671809186542325706878864074637291822650315411608636042254664258781517184111364481723806280093141417923104696664790188305523410926140253527086
[ [ 9.583587646484375, 0, 0 ], [ 0.15535908937454224, 9.48405933380127, 0 ], [ -0.06970400363206863, -0.07411452382802963, 10.338475227355957 ] ]
[ [ 2.724090099334717, 4.7231597900390625, 2.467590093612671 ], [ 2.5916500091552734, 4.874129772186279, 7.902130126953125 ], [ 2.3910200595855713, 0.020759999752044678, 2.468169927597046 ], [ 2.6615700721740723, 9.321880340576172, 7.6177802085876465 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.005_set.000_3262" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005701147320021253263875
10057011473200212532638758788779440501632295238242772417168831308130942639379013795783877020696673436887052936900703776887763979497371365883713106542860676
2025-04-16T16:41:55
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-926.332642
[ [ 1.3587559461593628, 0.3313030004501343, 2.4104580879211426 ], [ 2.1192049980163574, 1.2895859479904175, -3.488852024078369 ], [ -1.0941699743270874, -2.573683023452759, 0.8829060196876526 ], [ 1.0110019445419312, -1.7862290143966675, -2.420738935470581 ...
[ [ 199.67503356933594, -0.059986311942338943, -10.502192497253418 ], [ -0.059986311942338943, 258.8243713378906, -25.36736297607422 ], [ -10.502192497253418, -25.36736297607422, 193.3511505126953 ] ]
true
null
null
null
null
null
12.543431
3.931098
null
CO_2551181874157242413839878
2551181874157242413839878927068699054637781170650050116555027608130581826272481180933040718915440977787403390012955547860683876795085913787252291128491473
2815574358234439992365550150155280055337794263679968132352073865629898069228995577729358553012994298785138350700294165989074758993609203644341377252199604
[ [ 9.838845252990723, 0, 0 ], [ -0.06985761970281601, 10.035200119018555, 0 ], [ 0.15642058849334717, 0.17772628366947174, 9.808568000793457 ] ]
[ [ 2.2755401134490967, 2.6628599166870117, 4.498600006103516 ], [ 2.510499954223633, 2.7847700119018555, 9.74392032623291 ], [ 2.3005099296569824, 7.618249893188477, 4.742690086364746 ], [ 2.540179967880249, 7.8483099937438965, 9.755510330200195 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.006_set.000_2161" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005738626459100139862737
10057386264591001398627377701410479946874461306063661122021562903300779195211848892818275902302425443221896459657717410720086641897320463081655566269121141
2025-04-16T17:06:11
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-941.846191
[ [ -0.8920279741287231, 1.3746269941329956, 2.48452091217041 ], [ -0.8073099851608276, 0.20808300375938416, -1.3444440364837646 ], [ 2.705954074859619, -2.800446033477783, 1.4324740171432495 ], [ 0.784958004951477, -0.01863200031220913, 0.4959079921245575 ...
[ [ 230.34153747558594, 1.575730800628662, 1.4243721961975098 ], [ 1.575730800628662, 204.77186584472656, -3.0777831077575684 ], [ 1.4243721961975098, -3.0777831077575684, 256.9547424316406 ] ]
true
null
null
null
null
null
7.577495
2.754109
null
CO_4996603116479254681436639
499660311647925468143663952687717246037088311491175118933062825923585872182818334233710185229259346960339651249919894397406026165645368610281338237907954
11575827220932012325509446724723307879167866441476186260859540260986977761115163783068966456135530540025520417752700257337404483400973009499549343422836581
[ [ 9.636805534362793, 0, 0 ], [ -0.00010217299859505147, 9.73011302947998, 0 ], [ -0.00005287300155032426, -9.999999717180685e-10, 10.069794654846191 ] ]
[ [ 2.608750104904175, 4.8000898361206055, 2.494879961013794 ], [ 2.7117300033569336, 4.851379871368408, 7.572299957275391 ], [ 2.661060094833374, 0.19102999567985535, 2.4943900108337402 ], [ 2.486370086669922, 0.12919999659061432, 7.571400165557861 ], [...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.001_set.000_2062" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005571044197596174233508
10055710441975961742335083811826909202882237908369546448626824452176640952084323253016628840581019126864759550190357595460175667629526077519296915245145634
2025-04-16T21:21:56
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-924.082703
[ [ -2.0065131187438965, -3.734952926635742, -1.4205670356750488 ], [ 0.32207798957824707, 1.7786200046539307, -1.4648449420928955 ], [ -0.03993900120258331, -1.2912260293960571, 1.0989489555358887 ], [ 1.6254030466079712, -4.5017499923706055, -0.62001097202...
[ [ -57.78645324707031, -12.852822303771973, 3.461094856262207 ], [ -12.852822303771973, 26.898496627807617, 33.8007698059082 ], [ 3.461094856262207, 33.8007698059082, 10.966604232788086 ] ]
true
null
null
null
null
null
12.287303
2.998828
null
CO_1264770882335797555807019
12647708823357975558070190815485334741760641252626165969993117155945277322296184338775874468962368003764603557277765056520817162553802416363040672938240592
5051787736149927112728849322655721994117823473488764473269003863581866579642402251672408981016148533517494709900930154068525998215043807839900055336970179
[ [ 10.930185317993164, 0, 0 ], [ 0.5548853278160095, 10.257725715637207, 0 ], [ -0.205802321434021, -0.854293704032898, 10.788778305053711 ] ]
[ [ 1.5501899719238281, 2.7241299152374268, 1.3472299575805664 ], [ 1.25, 1.7542099952697754, 7.002860069274902 ], [ 2.022749900817871, 7.855440139770508, 1.5270400047302246 ], [ 1.2713799476623535, 7.460319995880127, 6.103020191192627 ], [ 7.4564800...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.000_set.000_952" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005701090398518737212079
10057010903985187372120791794235267188623839674949843778588395691990304048670234464384143633273000094543441613202045678823379026256531336187099125439371040
2025-04-16T16:09:45
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-926.987671
[ [ -0.9929869771003723, -1.0490659475326538, 1.3413900136947632 ], [ 1.7869939804077148, -0.11953599750995636, -6.825477123260498 ], [ 0.4380429983139038, 1.4678250551223755, 2.3452980518341064 ], [ -2.3426730632781982, -2.84152889251709, -3.129893064498901...
[ [ -14.020296096801758, 2.114718198776245, -19.123889923095703 ], [ 2.114718198776245, -39.34284591674805, -2.8110671043395996 ], [ -19.123889923095703, -2.8110671043395996, -16.799142837524414 ] ]
true
null
null
null
null
null
7.362364
2.918611
null
CO_5262921970389362090259982
5262921970389362090259982796033644671601330120880400674062572873277760934892788016001124357722136348052103645805666831075613849294918430963989664752983075
6327028356717704449364661194145323357775823000139563446091912736279054667558788718996479568869495622662641865293828445993065630845008029279135010592780401
[ [ 10.48755168914795, 0, 0 ], [ 0.29331251978874207, 10.731719017028809, 0 ], [ 0.38276979327201843, -0.05720583349466324, 10.592462539672852 ] ]
[ [ 0.08431000262498856, 0.22186000645160675, 0.3037799894809723 ], [ 10.30344009399414, 0.06604000180959702, 5.2651801109313965 ], [ 0.7692199945449829, 4.882180213928223, 10.396650314331055 ], [ 0.6455399990081787, 5.310699939727783, 5.13985013961792 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.003_set.000_1099" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005645119647168541723844
10056451196471685417238446053294719136035984383043899101233040490769091963937532891648250096785795302265399486791522748901339796096054733210086851462879242
2025-04-16T17:39:34
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-922.544556
[ [ 2.1210529804229736, -1.0074080228805542, -0.6924260258674622 ], [ -1.1999479532241821, -1.0388599634170532, 1.1162769794464111 ], [ 3.1649420261383057, 2.0548529624938965, -4.55698299407959 ], [ 1.106781005859375, -2.645236015319824, -3.0285251140594482 ...
[ [ 134.48892211914062, -0.9314023852348328, 2.156019449234009 ], [ -0.9314023852348328, 184.14332580566406, -19.67582130432129 ], [ 2.156019449234009, -19.67582130432129, 120.38011169433594 ] ]
true
null
null
null
null
null
10.514993
3.914457
null
CO_5015060112093589452675235
5015060112093589452675235241561826256114450370805578318919227916523077949574786818429468941655354348356128708967408484155379565666770169848909011002347744
6772144943971290212331553727688405116352237242999878323510786529247838821104353259047457328430681814202251264900012511136294697620326754637756185480107678
[ [ 10.120893478393555, 0, 0 ], [ 0, 10.120893478393555, 0 ], [ 0, 0, 10.28539752960205 ] ]
[ [ 9.875690460205078, 0.11807999759912491, 0.2160400003194809 ], [ 9.901379585266113, 0.20241999626159668, 5.095709800720215 ], [ 0.06864999979734421, 5.257299900054932, 10.153380393981934 ], [ 9.93043041229248, 5.225949764251709, 5.170599937438965 ], [...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.003_set.000_2283" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004096209590463774449089
10040962095904637744490894020345718779362521360810104228200414261042158629726895235455182195696855050681497995572868643413663893040082559224195815338887189
2025-04-16T21:52:07
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-933.400085
[ [ -0.9336180090904236, 1.1763999462127686, 0.3272019922733307 ], [ 0.5719509720802307, 1.2293519973754883, 0.14631299674510956 ], [ 2.797729969024658, -1.464627981185913, -2.4071269035339355 ], [ 0.9823219776153564, 1.7126309871673584, 0.25607699155807495 ...
[ [ -17.029476165771484, 11.228833198547363, -11.274653434753418 ], [ 11.228833198547363, 27.096044540405273, 2.2630233764648438 ], [ -11.274653434753418, 2.2630233764648438, -20.582530975341797 ] ]
true
null
null
null
null
null
9.369226
3.154246
null
CO_2354150477535426045896527
2354150477535426045896527209194023455011106756159376476179905607206485665863505434937359090683730053650086589552503950817319119182111097951087550964338250
11031809264974816870690931259815968744303001904166336521076118134407518076301823771874383416269032246325360867546748356594656799969195839611259838823385890
[ [ 9.959080696105957, 0, 0 ], [ 0.01137655507773161, 11.499847412109375, 0 ], [ 0.06041239947080612, -4.169179439544678, 10.989119529724121 ] ]
[ [ 1.6999399662017822, 2.35725998878479, 1.1744099855422974 ], [ 1.5383299589157104, -0.07196000218391418, 7.168580055236816 ], [ 0.9036999940872192, 7.893899917602539, 1.8182499408721924 ], [ 1.3261100053787231, 5.859990119934082, 6.630350112915039 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.000_set.000_914" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004053200505264682989301
1004053200505264682989301751934101503451478172997680949264545391561562729910224194991284407114986880554099891038470233900417750474558497160953247550413002
2025-04-16T16:29:35
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-918.188171
[ [ -2.104720115661621, 4.898194789886475, 2.6193509101867676 ], [ 0.10919199883937836, -2.0162789821624756, -0.6354259848594666 ], [ -1.6317169666290283, -0.26843199133872986, -2.7397871017456055 ], [ -1.9746500253677368, 4.379385948181152, 0.99192398786544...
[ [ 211.86642456054688, 3.424797296524048, 11.136246681213379 ], [ 3.424797296524048, 200.49594116210938, 28.39503288269043 ], [ 11.136246681213379, 28.39503288269043, 221.16433715820312 ] ]
true
null
null
null
null
null
11.145444
4.135235
null
CO_2808716545472191051680692
2808716545472191051680692485590260751207202505536839680203921444444894997977483719986196519005892791118136053659650339675017033359803665619726405468919470
3276445134124856362028293724142598007013482799303589617376713170946180136469303663050415330656116957299104507057311828945635718813132803531149416518835907
[ [ 9.710779190063477, 0, 0 ], [ -0.2965082824230194, 10.086308479309082, 0 ], [ -0.16330435872077942, -0.3024120032787323, 10.091570854187012 ] ]
[ [ 2.6621899604797363, 4.93612003326416, 2.3992199897766113 ], [ 2.461090087890625, 4.910600185394287, 7.595330238342285 ], [ 2.3742599487304688, 9.763609886169434, 2.445420026779175 ], [ 2.203429937362671, 9.752050399780273, 7.475069999694824 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.005_set.000_2418" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004096591636649078412950
10040965916366490784129507790975185903158519970191244002651509461995422770662065525351110202472188196841380909811633654034201653997809331385968388122104289
2025-04-17T18:37:27
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-951.559082
[ [ -0.6334030032157898, 2.742358922958374, 0.16615000367164612 ], [ -1.933087944984436, 1.8881219625473022, 0.20910300314426422 ], [ -1.5720959901809692, -3.8576040267944336, -2.352051019668579 ], [ -4.991479873657227, -0.27448800206184387, 2.16606307029724...
[ [ 110.76029205322266, 2.0773255825042725, -6.433250427246094 ], [ 2.0773255825042725, 151.53555297851562, -8.768121719360352 ], [ -6.433250427246094, -8.768121719360352, 106.65398406982422 ] ]
true
null
null
null
null
null
6.416244
2.570198
null
CO_1179865420861829915796573
11798654208618299157965730590413568090434291463316770929943276721703015394130429518771292612921680832484294432521391115777106753256694096408511080602515025
13065867715219294217817302916829032304055791737829880849224923885842031378178400862619189374705070424032377257384217803487211506964853536790761219834964452
[ [ 9.848068237304688, 0, 0 ], [ 0.014411605894565582, 10.291686058044434, 0 ], [ -0.06545501947402954, 0.10829275846481323, 9.968052864074707 ] ]
[ [ 1.4092600345611572, 2.591399908065796, 1.236799955368042 ], [ 1.3568600416183472, 2.6370201110839844, 6.334060192108154 ], [ 1.3071500062942505, 8.042869567871094, 1.4578800201416016 ], [ 1.5524200201034546, 7.9773101806640625, 6.1485700607299805 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.000_set.000_1077" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004238369381464807528388
10042383693814648075283887335462233930446972299570689923285234647646496163908953330118544385070488400336704000466123547550615413467547576988003441499157006
2025-04-16T17:17:21
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-911.203064
[ [ -0.1773419976234436, 0.7597730159759521, 0.26091399788856506 ], [ -6.42346715927124, 3.744813919067383, 3.4568920135498047 ], [ -1.900583028793335, -0.20541200041770935, 5.04954195022583 ], [ -4.4901580810546875, -2.5392420291900635, -1.4387270212173462 ...
[ [ -1.1703962087631226, -10.038276672363281, 5.3715105056762695 ], [ -10.038276672363281, 2.1498053073883057, 14.73405933380127 ], [ 5.3715105056762695, 14.73405933380127, -21.79653549194336 ] ]
true
null
null
null
null
null
8.900503
3.09977
null
CO_1321638375090985977858502
13216383750909859778585025646450403199522188195074558160883987611084759643020050111452058330600381802581807270534144267170981902007136192027453723545369924
13095914674574762853206614711786887239534396517530530939081838613713054223746700283027009542429032621287080536104044891349514874520802735770892258877590140
[ [ 10.838417053222656, 0, 0 ], [ 0.2177560031414032, 11.430054664611816, 0 ], [ -1.992889642715454, 0.002184458076953888, 11.455426216125488 ] ]
[ [ 9.823010444641113, 6.114779949188232, 6.002140045166016 ], [ 1.6942299604415894, 0.710129976272583, 8.039420127868652 ], [ 3.8666601181030273, 1.2892400026321411, 10.436790466308594 ], [ 5.205739974975586, 7.857409954071045, 7.6963300704956055 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.000_set.000_2376" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004206195144284469595946
10042061951442844695959465098624792812248227971572086787491623413153532068347797887190419760244155363541803126247786553428910613011174725270560423544852604
2025-04-16T17:55:53
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-941.618469
[ [ 0.2452089935541153, 1.3608930110931396, -3.71470308303833 ], [ -2.2548089027404785, 1.3993489742279053, 1.350829005241394 ], [ 0.3158099949359894, 0.17150799930095673, -2.242856979370117 ], [ 1.530264973640442, -0.3577510118484497, 0.376334011554718 ],...
[ [ 42.74024200439453, -1.945318579673767, -17.891075134277344 ], [ -1.945318579673767, 47.885894775390625, 8.397215843200684 ], [ -17.891075134277344, 8.397215843200684, 38.46792221069336 ] ]
true
null
null
null
null
null
7.063234
2.838876
null
CO_9197656459019701812337649
9197656459019701812337649103095696267682127785377599157948282705623887058405232211929061782839785972638090302355873043012313208353493899113020892025636630
6372029950743616235441239644174991882273169122279870272394470915224442800102762979889227918462316679963300488553267811873642304153863204642109460844435988
[ [ 10.305912017822266, 0, 0 ], [ 0.3065889775753021, 10.389185905456543, 0 ], [ 0.30268800258636475, 0.21203824877738953, 10.356229782104492 ] ]
[ [ 2.6553099155426025, 2.3388800621032715, 5.202459812164307 ], [ 3.0966999530792236, 2.908679962158203, 10.34158992767334 ], [ 2.8155500888824463, 7.70373010635376, 5.13778018951416 ], [ 2.5492401123046875, 7.330580234527588, 0.07453999668359756 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.006_set.000_580" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004425235069421833599792
1004425235069421833599792946924056113179303314080934898939934765527052931277428380272571513526576096704321336939705341071582257460054270702921889093467982
2025-04-16T20:22:27
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-927.234375
[ [ 3.479996919631958, -2.7987101078033447, 3.5171680450439453 ], [ -1.7809230089187622, 1.739670991897583, -3.8247690200805664 ], [ -0.5879690051078796, 1.1861690282821655, 0.19094200432300568 ], [ -2.658339023590088, 3.8861119747161865, 3.562314987182617 ...
[ [ 226.35743713378906, -18.422950744628906, -14.002716064453125 ], [ -18.422950744628906, 202.7959747314453, 3.5473830699920654 ], [ -14.002716064453125, 3.5473830699920654, 257.3581237792969 ] ]
true
null
null
null
null
null
9.883389
3.372757
null
CO_6327565186335413081028020
6327565186335413081028020444970357333260531205207926649370068421452356239063633080267204381550509056168972735470514974742622310941608911255658923874692576
3834249738967893597790904186169920324771303297413529896729907186191369031424743684030124916257309494162676720122111036658524643624721018813847404214476121
[ [ 9.812392234802246, 0, 0 ], [ 0.2686074674129486, 9.987408638000488, 0 ], [ 0.02325836755335331, -0.11021773517131805, 9.825968742370605 ] ]
[ [ 2.5287299156188965, 4.8850998878479, 1.939560055732727 ], [ 2.871490001678467, 4.7237701416015625, 7.284279823303223 ], [ 2.5372400283813477, 0.04854999855160713, 2.393199920654297 ], [ 3.175179958343506, 9.879599571228027, 7.27170991897583 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.005_set.000_2005" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004483577814743674966886
10044835778147436749668867669201973579346128312423878191345310016145102125052472829674803471780500420759412215623154050679357980103791882310828333283772974
2025-04-16T16:23:19
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-937.051514
[ [ -0.44561898708343506, 2.464334011077881, -1.4307529926300049 ], [ 0.3321329951286316, -1.2418489456176758, 1.00662100315094 ], [ -3.0083250999450684, 2.986021041870117, 1.1788729429244995 ], [ -1.160207986831665, 2.3969850540161133, 0.6414080262184143 ...
[ [ -51.341976165771484, -11.759265899658203, 14.372502326965332 ], [ -11.759265899658203, -54.03522491455078, 7.6406402587890625 ], [ 14.372502326965332, 7.6406402587890625, -23.150989532470703 ] ]
true
null
null
null
null
null
7.254152
2.560277
null
CO_5185050433806485807545363
5185050433806485807545363921304552789395832889677279906920721522936528984654976560702058847905631114889901843996751954653044283961429382866643786816092027
1271720483698702032803885234267417323110112480407052780926427788280763266814852329747258786300477899068734083009513637429725859090624323090218202362506223
[ [ 10.632508277893066, 0, 0 ], [ 0.21491330862045288, 10.652841567993164, 0 ], [ 0.049018751829862595, -0.32570868730545044, 10.62401294708252 ] ]
[ [ 1.2606899738311768, 2.570849895477295, 1.4131799936294556 ], [ 1.3000500202178955, 2.658900022506714, 6.600490093231201 ], [ 1.5628900527954102, 7.725279808044434, 1.2856600284576416 ], [ 1.623039960861206, 7.858799934387207, 6.476459980010986 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.000_set.000_713" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004387523601060488438317
10043875236010604884383179731137455316136761857845096850604077538886543829959507571484055331277204594739602773457830510622977715020113319819065440845865073
2025-04-16T18:36:02
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-960.280273
[ [ 0.4709610044956207, 0.416375994682312, 1.3031100034713745 ], [ -0.7208380103111267, -1.4796570539474487, 2.814965009689331 ], [ -1.0711519718170166, -0.9070910215377808, -0.9467489719390869 ], [ -0.6906440258026123, 0.006198999937623739, -1.4415669441223...
[ [ 53.889957427978516, -10.849751472473145, 27.686527252197266 ], [ -10.849751472473145, -32.598846435546875, -4.945626258850098 ], [ 27.686527252197266, -4.945626258850098, 2.685452699661255 ] ]
true
null
null
null
null
null
6.477486
2.028349
null
CO_5785415190601341206505643
5785415190601341206505643482579956875319497784627106027622344576578345048092721221400477795940688452672267082505230145193487378564942504151783509769841091
13088234527622944858157961340077442137620076700137778216647324784982234094480308208860640399487186143738700604721752719303360189078731409696293893894240428
[ [ 10.053445816040039, 0, 0 ], [ 0.1020016297698021, 10.628071784973145, 0 ], [ -2.0525693893432617, 0.15778902173042297, 10.616975784301758 ] ]
[ [ 1.2798099517822266, 2.897830009460449, 1.0442500114440918 ], [ 0.22214999794960022, 3.0950798988342285, 6.300950050354004 ], [ 1.308769941329956, 8.269120216369629, 1.1164699792861938 ], [ 0.2910900115966797, 8.134880065917969, 6.376239776611328 ], [...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.004_set.000_143" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004346372554385246612314
10043463725543852466123143698298171046382098137124586864210636198957272618044053016083894864565090481312343175199822232611223876147186598297338846342059904
2025-04-16T20:48:22
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-925.579163
[ [ 3.5442800521850586, 0.36705899238586426, -0.8106120228767395 ], [ 1.8673880100250244, -2.202025890350342, 0.1425890028476715 ], [ 2.5441479682922363, 0.36253198981285095, -1.8338929414749146 ], [ 2.955518960952759, -4.385876178741455, 3.4144160747528076 ...
[ [ 212.644287109375, 17.69961166381836, 15.154170989990234 ], [ 17.69961166381836, 243.4578857421875, -7.056143283843994 ], [ 15.154170989990234, -7.056143283843994, 230.899658203125 ] ]
true
null
null
null
null
null
9.509152
3.664444
null
CO_1120873831748571558909040
1120873831748571558909040326967476131848627258599447877063783595758944359177146218087306174549598341486890091244361124770246172057483862334086013944245028
9734511552526863132437212617991602221275020879944845129343976454991502121914848354812094148508788683941942509906699618041713621856471741675614064225635946
[ [ 9.784004211425781, 0, 0 ], [ -0.26515981554985046, 10.234529495239258, 0 ], [ -0.03147293999791145, 0.1279711127281189, 9.501657485961914 ] ]
[ [ 1.937749981880188, 2.4124300479888916, 4.553989887237549 ], [ 2.2707200050354004, 2.8714699745178223, 9.43157958984375 ], [ 2.1213300228118896, 7.763319969177246, 4.599180221557617 ], [ 1.921280026435852, 7.8459601402282715, 9.224470138549805 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.006_set.000_2831" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004322274477399300065483
1004322274477399300065483081646709936337025642784909991024552591311024256678062140206135085248078833961460844485542400160708903578991164276475552261585109
2025-04-16T21:44:51
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-908.334167
[ [ 2.632615089416504, 2.164499044418335, -5.081377029418945 ], [ -0.17258299887180328, -0.5944169759750366, 3.079606056213379 ], [ -4.480426788330078, -4.588813781738281, 4.0473737716674805 ], [ 0.124208003282547, -2.369550943374634, -0.9170460104942322 ]...
[ [ -30.70414161682129, -3.4546401500701904, -15.759576797485352 ], [ -3.4546401500701904, -50.5747184753418, 15.500713348388672 ], [ -15.759576797485352, 15.500713348388672, -38.13313293457031 ] ]
true
null
null
null
null
null
7.790245
3.045135
null
CO_1082844086789216932604179
10828440867892169326041790141570528830568616033708826674660295202398971623489363146880404629400303156218370897281104964624731167501725645221890436382341159
9586925037514324164032071728818241824260886311413396746165369399179173620386265272451408874407129862886140705972583071783935233879585713763078373660971449
[ [ 10.75345230102539, 0, 0 ], [ -0.00011401200026739389, 10.857571601867676, 0 ], [ -0.00005900000178371556, -9.999999717180685e-10, 11.236613273620605 ] ]
[ [ 2.4808900356292725, 4.503049850463867, 1.9293700456619263 ], [ 2.3800599575042725, 5.002389907836914, 7.576550006866455 ], [ 2.9722900390625, 10.524820327758789, 2.4047598838806152 ], [ 2.6853299140930176, 10.811320304870605, 8.406590461730957 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.005_set.000_1802" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004518604460129269892272
10045186044601292698922721112289753189705937266216357426891967809213331807962464527341653385836951717967995396048322137206960502853257871880054773115183914
2025-04-16T16:09:45
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-929.941833
[ [ 0.9553459882736206, 0.4849820137023926, -0.19395500421524048 ], [ -0.9385660290718079, -0.2581329941749573, 1.990291953086853 ], [ 1.228698968887329, 1.7979320287704468, 0.6141200065612793 ], [ -4.801583766937256, 7.3198699951171875, -3.667834997177124 ...
[ [ -11.722538948059082, -30.9146785736084, -30.582008361816406 ], [ -30.9146785736084, -27.576387405395508, 0.5967321395874023 ], [ -30.582008361816406, 0.5967321395874023, -39.95946502685547 ] ]
true
null
null
null
null
null
13.147395
3.053377
null
CO_7840755767192148794656632
7840755767192148794656632760354108898059120009139184638309271577985054596303932309495205077006928925610551075337364187716632026034457417765180925520591843
952520330538761281764377996705755237132821573946187550609238585715049170704228308634985420489044287364006205406638146981811432718467314853654199845645694
[ [ 9.962886810302734, 0, 0 ], [ 0.447640597820282, 10.746538162231445, 0 ], [ 0.5459732413291931, 0.4543696939945221, 11.875998497009277 ] ]
[ [ 10.24977970123291, 10.366490364074707, 0.729390025138855 ], [ 0.8752899765968323, 10.978130340576172, 6.305490016937256 ], [ 10.184379577636719, 5.706920146942139, 0.7670300006866455 ], [ 0.6030899882316589, 5.21688985824585, 6.3975701332092285 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.003_set.000_1345" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004597767132139737194720
10045977671321397371947209155107953164525628843450142150869623799518352710450479368247969919307987457398028211637630684486973962361846821268584287325883274
2025-04-16T18:59:53
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-938.634338
[ [ -2.0370450019836426, 0.3879309892654419, 3.7814829349517822 ], [ 1.4649150371551514, 0.9341430068016052, -2.3041210174560547 ], [ -0.10368800163269043, 3.4336659908294678, 1.2459169626235962 ], [ -6.294210910797119, 0.814972996711731, -1.9857239723205566...
[ [ 97.60940551757812, 2.47525954246521, 3.7365047931671143 ], [ 2.47525954246521, 101.86212921142578, -2.2059197425842285 ], [ 3.7365047931671143, -2.2059197425842285, 106.07047271728516 ] ]
true
null
null
null
null
null
9.05716
3.250189
null
CO_7995312178415285981022004
7995312178415285981022004283523862659208423038244137567318724867779200965494663341137030658352213203979034559650949091569373955780190828210401981891828865
1485456569176168297468312614044716393985523300268045639331725236871252606559486173599823041803776530076724475815438858016478236229757362444575240058519500
[ [ 10.039556503295898, 0, 0 ], [ -0.11555565148591995, 10.523486137390137, 0 ], [ 0.1789683699607849, -0.021278588101267815, 9.871136665344238 ] ]
[ [ 2.2954399585723877, 2.6756999492645264, 4.6516900062561035 ], [ 2.36299991607666, 2.521480083465576, 9.816869735717773 ], [ 2.3336799144744873, 7.716770172119141, 4.945819854736328 ], [ 2.6120800971984863, 7.761499881744385, 0.2693699896335602 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.006_set.000_1124" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004748787837073625766071
10047487878370736257660713522454361055539124777551486055957552471925191485134120297912568887137115419933581766061610232351371633969423760784174373498370278
2025-04-16T16:49:28
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-911.380066
[ [ -2.130218029022217, 0.749396026134491, 2.4982519149780273 ], [ 0.9161480069160461, -2.24295711517334, -3.3643999099731445 ], [ -3.8588180541992188, 0.49717700481414795, -0.049254998564720154 ], [ 0.9162960052490234, 1.2355409860610962, 3.122178077697754 ...
[ [ -26.10243034362793, 22.577735900878906, 3.089869976043701 ], [ 22.577735900878906, -24.25712776184082, 4.385987281799316 ], [ 3.089869976043701, 4.385987281799316, -37.53982925415039 ] ]
true
null
null
null
null
null
7.524759
2.818637
null
CO_6599400526380694478008235
6599400526380694478008235199849812798239841653902260122284348858086420370443054495193744408811396621591811685522532224134416938057159549755636563531435462
2135608478935072928048612328286532577058885626259174635602681694917318220886215899359834456661504486949558220211202084233672161840410847601864974837626394
[ [ 11.012495040893555, 0, 0 ], [ -0.1839248538017273, 11.113337516784668, 0 ], [ -1.785001277923584, -0.19622798264026642, 11.210127830505371 ] ]
[ [ 1.8483099937438965, 1.9917099475860596, 0.672730028629303 ], [ 0.058970000594854355, 0.7890099883079529, 6.973430156707764 ], [ -1.320389986038208, 3.2961599826812744, 9.063819885253906 ], [ 1.584130048751831, 7.661109924316406, 4.167600154876709 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.004_set.000_3792" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004780117312237068472649
10047801173122370684726492716702710217189522437491901553294265795654658765417723101020577224547648402351351304556031574737617329717580315789015185772613575
2025-04-16T16:04:01
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-937.252136
[ [ 0.9464769959449768, 0.6850060224533081, -0.5587869882583618 ], [ -1.0784209966659546, -4.1879801750183105, 3.3158440589904785 ], [ -1.5138139724731445, 1.9068939685821533, 1.3478809595108032 ], [ 0.28606799244880676, 4.097096920013428, -0.332533985376358...
[ [ -32.61945343017578, -1.0560901165008545, 1.095400333404541 ], [ -1.0560901165008545, -52.0906982421875, 18.227325439453125 ], [ 1.095400333404541, 18.227325439453125, -8.026837348937988 ] ]
true
null
null
null
null
null
6.130654
2.648322
null
CO_5428585605143520466830928
542858560514352046683092828760376667400322479967069156252126496197970737788177896065575170763488757315020001892015739780828950642569169514267876700560291
12521112064058942171991236134845120709827976706840178480268932177516790849453441194758224062144546734282021534077213413784594902389360111946464396351659302
[ [ 10.519007682800293, 0, 0 ], [ 0.30931195616722107, 10.909210205078125, 0 ], [ 0.2832782566547394, -0.274190753698349, 10.337973594665527 ] ]
[ [ 2.871429920196533, 2.5516200065612793, 5.128280162811279 ], [ 2.9993200302124023, 2.6288399696350098, 0.17556999623775482 ], [ 2.506589889526367, 7.416530132293701, 4.8729400634765625 ], [ 3.038209915161133, 7.3323798179626465, 10.241239547729492 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.008_set.000_67" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004719145266580303041949
10047191452665803030419494437489192085598551534197726218922553720566754942585405745450644220138635568652279343927799121180851244025768050882650655847883543
2025-04-16T21:21:56
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-919.039673
[ [ -1.118641972541809, 0.19336900115013123, -2.0966830253601074 ], [ -0.2434380054473877, -0.9073690176010132, 2.835508108139038 ], [ 1.8816959857940674, -0.13684099912643433, 2.3383278846740723 ], [ -0.034432001411914825, 0.08593100309371948, 1.38205897808...
[ [ 128.05633544921875, 3.4040026664733887, 20.52422523498535 ], [ 3.4040026664733887, 62.203529357910156, 17.016010284423828 ], [ 20.52422523498535, 17.016010284423828, 89.86671447753906 ] ]
true
null
null
null
null
null
11.681521
3.571165
null
CO_1443641726145614631628584
1443641726145614631628584300215245824641555298655557873734028524131536600005385417656297439479651656395790466627537555926311140610818745949463541014885198
12487947795629907495095711570728590696746235974229350663442191735841311214326697699959372506777720702962521391040590665881738312123418229457666675891815509
[ [ 10.209421157836914, 0, 0 ], [ 0.03912104666233063, 10.501350402832031, 0 ], [ -1.469558596611023, 0.15239043533802032, 10.458370208740234 ] ]
[ [ 1.137369990348816, 2.5016698837280273, 1.6687500476837158 ], [ 0.6470800042152405, 2.9118199348449707, 6.366950035095215 ], [ 1.152169942855835, 7.530409812927246, 1.4369699954986572 ], [ 0.10374999791383743, 7.794159889221191, 6.561699867248535 ], [...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.000_set.000_1562" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004780068661917224523638
10047800686619172245236388199131656233671281243192351421382146338607049601591529771883006639310676091092500149371853794002147887368462474542854672685532440
2025-04-16T16:31:56
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-928.697754
[ [ 0.47262200713157654, 0.5602380037307739, 1.8986079692840576 ], [ 0.2896049916744232, -2.663817882537842, -0.8166459798812866 ], [ 0.4015220105648041, -2.2906301021575928, 1.003561019897461 ], [ 2.08794903755188, -2.4040939807891846, 0.10801900178194046 ...
[ [ 65.01078796386719, -7.744009017944336, -10.560322761535645 ], [ -7.744009017944336, 41.683753967285156, 1.0230741500854492 ], [ -10.560322761535645, 1.0230741500854492, -4.543319225311279 ] ]
true
null
null
null
null
null
7.114523
2.959031
null
CO_2716789316465643014014936
2716789316465643014014936494749917477591139725370153293229675248416505868683644245690779877564536246311266846118335007630222223609967962591976322237799714
1582826538904625792894476601092997208584410426314069140086634948835257267514104413732481528308013751706990692428864987996121897058720888854655244054093310
[ [ 10.24178409576416, 0, 0 ], [ -0.3788515329360962, 10.523198127746582, 0 ], [ 0.577058732509613, 0.06082858145236969, 10.761938095092773 ] ]
[ [ 2.863149881362915, 2.5899600982666016, 5.579989910125732 ], [ 2.3970301151275635, 2.362060070037842, 0.29548001289367676 ], [ 2.3672499656677246, 7.804220199584961, 4.819690227508545 ], [ 2.0294899940490723, 7.885739803314209, 0.034529998898506165 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.001_set.000_822" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004651373703155015887375
10046513737031550158873756085281268397960754620366703722378171785400578014137489828137380502426945991914349952689321015136061626504521062169785398567852692
2025-04-16T20:58:52
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-925.785706
[ [ -0.12246199697256088, 2.584913969039917, -3.110672950744629 ], [ -2.3278050422668457, -1.5652339458465576, 2.005466938018799 ], [ 0.6766549944877625, -3.404752016067505, 4.113330841064453 ], [ 0.5320309996604919, 2.051086902618408, -1.1740070581436157 ...
[ [ 245.78073120117188, -19.706846237182617, 7.51619291305542 ], [ -19.706846237182617, 226.34097290039062, -25.693775177001953 ], [ 7.51619291305542, -25.693775177001953, 178.51686096191406 ] ]
true
null
null
null
null
null
8.299169
3.822314
null
CO_1129521987102170923235076
11295219871021709232350763587492315124690727964469352028702256127799015408778823051944711573620556347120983789960215150180956608887857142986345250137315758
4725897102993114868094436813317621610446548491346578417181461539305367391916511201495463806949387581591070627929582099696914657614437507120163189147775568
[ [ 9.468091011047363, 0, 0 ], [ 0.07544446736574173, 10.26440143585205, 0 ], [ 0.08594588935375214, 0.2772116959095001, 9.899518013000488 ] ]
[ [ 2.3564600944519043, 2.652820110321045, 5.145880222320557 ], [ 2.1463301181793213, 2.9497900009155273, 9.72387981414795 ], [ 2.0679099559783936, 8.015509605407715, 4.711470127105713 ], [ 2.188380002975464, 7.430850028991699, 0.0670199990272522 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.002_set.000_2077" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004875045272735639476339
10048750452727356394763391965695005669614518495156790083752625145832546951673027539514455110394519043645165695342127312890088992918962221927521587632715321
2025-04-16T18:57:08
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-941.762573
[ [ -0.03411199897527695, 1.8037819862365723, -1.2710069417953491 ], [ -1.124008059501648, 1.680312991142273, -1.764299988746643 ], [ 1.318979024887085, 0.3696500062942505, 2.479546070098877 ], [ -1.0775079727172852, 3.1126999855041504, 0.7223770022392273 ...
[ [ -60.890960693359375, -11.088979721069336, 21.72921371459961 ], [ -11.088979721069336, -11.072635650634766, 20.420974731445312 ], [ 21.72921371459961, 20.420974731445312, -35.402469635009766 ] ]
true
null
null
null
null
null
7.336424
2.705442
null
CO_1144145901442554064675173
11441459014425540646751732925340796552414999350593966210915339189998664970095042878398304562309827590240972357205659420064254526342306845639023966627661724
4726466893268704806527297220439506784605956540346087225617537164746329835205685382085925465190033379369372763560832299464390933070259084786666795586213983
[ [ 10.873505592346191, 0, 0 ], [ 0.03696437180042267, 9.93332576751709, 0 ], [ -0.5541406869888306, -0.7131306529045105, 11.902146339416504 ] ]
[ [ 10.794939994812012, 0.09668999910354614, 0.6237599849700928 ], [ -0.11296000331640244, 9.49923038482666, 6.381840229034424 ], [ 10.847339630126953, 4.9771199226379395, 0.2774600088596344 ], [ 0.036249998956918716, 4.581550121307373, 6.133059978485107 ]...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_1432" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004853696449889446299987
10048536964498894462999870882450166379700454192006125210178288849526556729792445750622583580833931142353181412844150349033348917664896532363517836518122663
2025-04-16T21:29:37
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-925.025208
[ [ -3.2221240997314453, 0.4842489957809448, -1.3557369709014893 ], [ 0.7594479918479919, -0.1482580006122589, 1.0909340381622314 ], [ 0.14385800063610077, -1.9907289743423462, -0.1551399976015091 ], [ -6.671609878540039, -1.3832650184631348, 2.6047070026397...
[ [ 248.24221801757812, -12.542449951171875, -3.1106255054473877 ], [ -12.542449951171875, 224.8709259033203, 8.793876647949219 ], [ -3.1106255054473877, 8.793876647949219, 204.70672607421875 ] ]
true
null
null
null
null
null
9.339533
3.722915
null
CO_1244765477362353277724570
12447654773623532777245701847561483592544647863520701803917100529228270506307665058977194331623982176891318366353599314080136388006116500573214104595208217
11247634914421874457261176902844441572810918831555734631755267802724908777642145007457626931224283007137854812113735489076647153466555413270226615618947730
[ [ 9.778566360473633, 0, 0 ], [ 0.00033682899083942175, 10.170186042785645, 0 ], [ 0.0001537469943286851, 0.00030796800274401903, 9.814075469970703 ] ]
[ [ 2.2303900718688965, 2.539760112762451, 4.744719982147217 ], [ 2.299499988555908, 2.3554399013519287, 0.0023900000378489494 ], [ 2.0957000255584717, 7.58912992477417, 4.984710216522217 ], [ 2.518929958343506, 7.608170032501221, 9.66232967376709 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.002_set.000_2116" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004980029088105748908103
10049800290881057489081032765813813616141494803977194624526279182856071882931291177618484030500478560877762385526548252017469333533681759684096192487539596
2025-04-16T17:13:54
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-944.79541
[ [ 1.1882959604263306, 0.6267030239105225, -2.244178056716919 ], [ -0.38474398851394653, 3.4599030017852783, 1.5718480348587036 ], [ -0.7668930292129517, -1.202051043510437, -0.27448099851608276 ], [ 0.18879100680351257, 2.362874984741211, 2.052284955978393...
[ [ 163.30018615722656, 9.676092147827148, 13.588996887207031 ], [ 9.676092147827148, 141.5014190673828, -19.73911476135254 ], [ 13.588996887207031, -19.73911476135254, 134.92706298828125 ] ]
true
null
null
null
null
null
7.942203
2.904752
null
CO_6657117312985035623864374
6657117312985035623864374790965663692127086702759938231747836555249394555669509692295055926629853003209732237062007666395481211574865865741950258213563999
2039143765578031607416090779004211228804938481593711885720874478562918764179391728055373694087231545911879723101134838774308851839872833610512296381182291
[ [ 9.688426971435547, 0, 0 ], [ -0.14038008451461792, 10.420702934265137, 0 ], [ -0.23718547821044922, 0.23035503923892975, 10.032296180725098 ] ]
[ [ 1.8358099460601807, 2.639389991760254, 5.140100002288818 ], [ 2.058619976043701, 2.701539993286133, 9.871780395507812 ], [ 2.089590072631836, 8.073969841003418, 4.746250152587891 ], [ 1.9369900226593018, 8.07507038116455, 9.86184024810791 ], [ 6....
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.001_set.000_833" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003369001398158105673218
10033690013981581056732184443520368782150876834435163523377412794835256507364971497336838297082902041921896115954271530805574169718761989188688500397784765
2025-04-16T16:33:01
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-955.533691
[ [ -2.465764045715332, 0.9059460163116455, 0.13605299592018127 ], [ -1.2983139753341675, 0.05513500049710274, 0.44259899854660034 ], [ 0.5707889795303345, 2.0113821029663086, -0.8373680114746094 ], [ -4.202006816864014, 1.5559840202331543, 2.132519006729126...
[ [ -82.13945007324219, -3.213153123855591, -19.523143768310547 ], [ -3.213153123855591, -1.6198301315307617, -7.056984901428223 ], [ -19.523143768310547, -7.056984901428223, -21.440139770507812 ] ]
true
null
null
null
null
null
5.208736
2.073001
null
CO_2843786654003870939387081
2843786654003870939387081818227223004238013600383293625378986030546448367257689178687768432099074283752760622541196593539611673486785029707299437568130364
2568484012847686903390676538709977203033005030394581478040490764005497245637986281267640927946785541323649805301324157302926624327143388268244491298860221
[ [ 10.51446533203125, 0, 0 ], [ -0.12102185934782028, 11.021286010742188, 0 ], [ 0.18743422627449036, -0.02228514477610588, 10.338078498840332 ] ]
[ [ 2.8263299465179443, 2.607909917831421, 5.242099761962891 ], [ 2.5425899028778076, 2.9096500873565674, 0.055560000240802765 ], [ 2.3833301067352295, 8.384610176086426, 5.277890205383301 ], [ 2.719510078430176, 8.250320434570312, 10.290740013122559 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.005_set.000_276" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003379012498071009475002
10033790124980710094750029613909287858795845080920356113171331046232214880511828428430923591961970781340842073576831536292418350527798613440537156272751317
2025-04-16T16:55:51
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-922.2771
[ [ 2.1297550201416016, -3.138417959213257, -0.5812389850616455 ], [ -1.314568042755127, -0.8183280229568481, -3.6205520629882812 ], [ -2.6401779651641846, -2.244507074356079, 2.0328500270843506 ], [ 1.3273659944534302, -3.2784109115600586, 0.588424026966095...
[ [ 150.94219970703125, -16.507369995117188, 26.003385543823242 ], [ -16.507369995117188, 132.7197265625, -0.8593257069587708 ], [ 26.003385543823242, -0.8593257069587708, 97.6700210571289 ] ]
true
null
null
null
null
null
10.423709
3.847483
null
CO_1202361968137700657072930
12023619681377006570729307026043192559848501778075798868822220517953242056594825994769875632670787191820953418035297539408175378497757882416924692815697174
4993563847450954450388484382057603530434104594119951091743065127574261113810460094056435924785012265131919849614744476799609902370664420800851490810001957
[ [ 10.14047908782959, 0, 0 ], [ 0.021218961104750633, 10.075526237487793, 0 ], [ -0.07001397758722305, 0.1344357281923294, 10.417305946350098 ] ]
[ [ 0.007249999791383743, 0.7821099758148193, 10.361559867858887 ], [ 10.09337043762207, 9.908100128173828, 5.423769950866699 ], [ 0.572380006313324, 5.0058698654174805, 10.246560096740723 ], [ 0.2629700005054474, 5.098330020904541, 5.197869777679443 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_1515" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003315264830498650611658
10033152648304986506116586328479716248038079703071615593703853385851353679154832536245125936162500989636335366312645471484903410439060365053429809662492545
2025-04-16T18:43:13
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-916.361938
[ [ 1.7012070417404175, 1.9136040210723877, -0.6704819798469543 ], [ -3.330665111541748, -3.463689088821411, 1.204246997833252 ], [ -0.8658679723739624, -1.6923919916152954, -1.5101139545440674 ], [ 4.0983757972717285, 3.996309995651245, 1.399163007736206 ...
[ [ 230.4944305419922, -13.96955394744873, 9.032114028930664 ], [ -13.96955394744873, 227.8293914794922, -7.544097900390625 ], [ 9.032114028930664, -7.544097900390625, 217.58351135253906 ] ]
true
null
null
null
null
null
7.023351
3.736094
null
CO_6222290899001523025014481
6222290899001523025014481731124677402547225002813977813683016877467760431243404631357829445322115151529374953717834756696178331664032726973818532394143503
182722502119513168430240830349868592867069148829172747286297083006878166288076222834603984760658732396567240425161010688553575609160554073488561821723412
[ [ 9.863605499267578, 0, 0 ], [ -0.1158595159649849, 10.101157188415527, 0 ], [ -0.056869156658649445, -0.2019241750240326, 9.760064125061035 ] ]
[ [ 1.921429991722107, 2.0870299339294434, 4.985610008239746 ], [ 2.5188701152801514, 2.9223101139068604, 0.16419999301433563 ], [ 1.826159954071045, 7.488170146942139, 4.7495198249816895 ], [ 2.01131010055542, 7.153180122375488, 9.650199890136719 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.002_set.000_2232" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003578634419712109752721
10035786344197121097527212287009064754412791047256112902876941182680941766463578698879184914636176962715651885891945679446216598129168011815499984453130334
2025-04-16T16:46:49
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-931.068909
[ [ 0.6186590194702148, -1.420559048652649, -0.7062659859657288 ], [ -4.483469009399414, 3.813852071762085, 1.834225058555603 ], [ 0.6978539824485779, -2.9163849353790283, -2.023319959640503 ], [ 4.510929107666016, -1.4136569499969482, 0.15906700491905212 ...
[ [ 290.3260803222656, -15.611995697021484, 14.961936950683594 ], [ -15.611995697021484, 220.79542541503906, 14.944116592407227 ], [ 14.961936950683594, 14.944116592407227, 294.26861572265625 ] ]
true
null
null
null
null
null
11.762235
3.237338
null
CO_9610290928337194213878577
9610290928337194213878577446420694726446513437534223603768262246891002635668872232052267680402651939754483770429378662957439586252351791871545544141716395
358988128263282983130770288138028205761955066635499748558634181738588950343781804733566868851735754419266442114586577911875649367389394061458259726216785
[ [ 9.43782901763916, 0, 0 ], [ 0.017931150272488594, 9.748311042785645, 0 ], [ -0.06370174884796143, -0.06227347254753113, 10.092178344726562 ] ]
[ [ 2.6118500232696533, 4.802040100097656, 2.3912301063537598 ], [ 2.636579990386963, 4.670670032501221, 7.614369869232178 ], [ 2.454710006713867, 0.1512800008058548, 2.558300018310547 ], [ 2.4120700359344482, 9.464670181274414, 7.536970138549805 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.001_set.000_2116" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003588911175949693722195
10035889111759496937221956550119057987232399329339672134752056941209159266466802006504043306086420071726783177082324091578060327908665375307127023422611596
2025-04-16T17:12:24
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-919.613159
[ [ -2.1079928874969482, -3.6939029693603516, -0.09822499752044678 ], [ -2.1163859367370605, 0.19418799877166748, 4.143465995788574 ], [ -1.030128002166748, 0.9776149988174438, 4.866137981414795 ], [ 0.40335899591445923, 0.28289398550987244, 3.11109399795532...
[ [ -42.449607849121094, 24.852336883544922, -17.116823196411133 ], [ 24.852336883544922, -65.8278579711914, -1.4942032098770142 ], [ -17.116823196411133, -1.4942032098770142, -2.7107532024383545 ] ]
true
null
null
null
null
null
9.834622
3.213805
null
CO_1129550008403605532803287
11295500084036055328032876352352464428709819372666597309979109915304815507159515391005893561482034900607868008311274796416120111057219824438853877432512375
12807302648923375276794442987882246872817929414983533385675350452390360902524746032297141032316028228067651213003844881878534135195029239856895522779021712
[ [ 10.514961242675781, 0, 0 ], [ 0.1066841334104538, 11.115966796875, 0 ], [ -2.1467950344085693, 0.1650325208902359, 11.104360580444336 ] ]
[ [ 9.781900405883789, 3.336970090866089, 2.2770299911499023 ], [ 0.14806999266147614, 2.626539945602417, 6.740039825439453 ], [ 0.5272899866104126, 8.970330238342285, 1.3370399475097656 ], [ 0.6366000175476074, 8.271780014038086, 6.489309787750244 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.004_set.000_2990" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003516264121773406754381
1003516264121773406754381212275382944947752083228052840708677698168400187660752392512713576874712588690781643840839914673787342833428019035140726942608041
2025-04-16T21:22:14
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-911.881287
[ [ -1.1443530321121216, 2.4130029678344727, 0.2564370036125183 ], [ 0.559781014919281, 1.8015539646148682, 0.47742700576782227 ], [ -0.36062100529670715, -3.5117828845977783, -0.055955998599529266 ], [ -0.7579240202903748, -0.1159140020608902, 1.09016203880...
[ [ -23.762744903564453, -3.562177896499634, -7.314663887023926 ], [ -3.562177896499634, -51.29594421386719, -13.59818172454834 ], [ -7.314663887023926, -13.59818172454834, -45.735206604003906 ] ]
true
null
null
null
null
null
9.266346
3.066102
null
CO_6359233284401012022215946
6359233284401012022215946885235745430181125731907964384166019217933786654101327280280611675800657861026407797590902144987368271175244783669010607376795069
12545289688669268091845688292592838632387876816929354100072281250837843966608802083240122339959655247085179673526955969188329501967638542573052683421701265
[ [ 10.952226638793945, 0, 0 ], [ 0, 11.142833709716797, 0 ], [ -1.8723077774047852, 0, 11.136877059936523 ] ]
[ [ 1.5728600025177002, 2.895970106124878, 0.3141399919986725 ], [ 0.6718999743461609, 3.864419937133789, 6.652100086212158 ], [ 1.5465999841690063, 8.582550048828125, 2.0813000202178955 ], [ -0.23409000039100647, 7.867990016937256, 7.197249889373779 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.004_set.000_2675" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003547279235041751494635
10035472792350417514946350451216559280423962264125306733782831343064463055058700279806158504646877110546839238416358743410762950882924809410475030926939039
2025-04-16T18:29:13
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-929.022949
[ [ 1.4946839809417725, -0.6913620233535767, 0.11793900281190872 ], [ 2.0679919719696045, 1.2928589582443237, -0.9556170105934143 ], [ 6.232473850250244, 0.14364099502563477, -0.6547799706459045 ], [ -6.059081077575684, -0.5674350261688232, -3.83360409736633...
[ [ 20.151594161987305, 13.326449394226074, 21.671306610107422 ], [ 13.326449394226074, -24.379867553710938, 12.794533729553223 ], [ 21.671306610107422, 12.794533729553223, 2.828922986984253 ] ]
true
null
null
null
null
null
11.211257
3.37078
null
CO_7906361562357235811216112
7906361562357235811216112424067593333343805523805531152485352205119987491593648953578392247983320812218209497899949593443995478939641064348637379636881369
4098930666150525423945012792638336033868289012243001287681949263009420847656062891202425238393794832956026686207562934138230839270354502960970007292544625
[ [ 10.523253440856934, 0, 0 ], [ -0.17575380206108093, 10.61961555480957, 0 ], [ -1.7057007551193237, -0.18751035630702972, 10.712105751037598 ] ]
[ [ 1.2554099559783936, 2.494960069656372, 0.9007099866867065 ], [ -0.023420000448822975, 2.6193299293518066, 6.346839904785156 ], [ 0.9390100240707397, 8.042329788208008, 0.7262600064277649 ], [ 0.6363700032234192, 7.859479904174805, 7.035769939422607 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.004_set.000_1725" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003412607202706735046117
10034126072027067350461176070729741801851664429887426880801555310244037850462619522983578714610806687461859636897067084820956114339396195603829352446523196
2025-04-16T21:28:46
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-947.348511
[ [ -3.793494939804077, 1.8020119667053223, -1.8178050518035889 ], [ 2.866313934326172, -2.1884610652923584, 2.8313279151916504 ], [ 2.904978036880493, -0.9951260089874268, -1.9564859867095947 ], [ -1.7643489837646484, -0.6755890250205994, 0.9664260149002075...
[ [ 59.5744514465332, -2.9962897300720215, 2.5752298831939697 ], [ -2.9962897300720215, 33.852420806884766, 1.7622426748275757 ], [ 2.5752298831939697, 1.7622426748275757, 29.644670486450195 ] ]
true
null
null
null
null
null
8.566834
2.751214
null
CO_4120467874230177642522508
4120467874230177642522508473105235486271952699074024097035870696691769517670406778479598288260837653896347680867486314371951076572547842739721485518497894
2190457032352466358530005252420463124400414620878072781786724861858589262939274592412723858131902788658371483384105837443543879216904822709096895146284231
[ [ 9.986480712890625, 0, 0 ], [ -0.11870081722736359, 10.296815872192383, 0 ], [ 0.015074108727276325, -0.016390342265367508, 10.885416030883789 ] ]
[ [ 2.92192006111145, 4.941919803619385, 2.706429958343506 ], [ 2.6551198959350586, 5.077610015869141, 8.288410186767578 ], [ 2.194610118865967, 10.13444995880127, 2.878959894180298 ], [ 2.790869951248169, 0.1309099942445755, 8.064889907836914 ], [ -...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_550" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003446134238392624769777
10034461342383926247697775782420481522278004557169962529962377164723811366226002142093008907227804106586251714861122452648089305667461734863746853013079375
2025-04-16T16:52:27
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-924.749451
[ [ -0.8096629977226257, -1.5023339986801147, -1.319296956062317 ], [ -1.949573040008545, 1.5301250219345093, -1.6908440589904785 ], [ 2.252357006072998, -0.4706859886646271, 0.018144000321626663 ], [ -3.9455490112304688, 3.006977081298828, 3.241486072540283...
[ [ -78.43734741210938, 5.937376022338867, -29.089744567871094 ], [ 5.937376022338867, -84.57240295410156, -9.0914888381958 ], [ -29.089744567871094, -9.0914888381958, -42.60084533691406 ] ]
true
null
null
null
null
null
8.481413
2.917274
null
CO_1231972707380790278681871
12319727073807902786818713833912612548101352990740622212106945291165313099904061793702447822722433177539040607250607363351223909245464499245088237027130571
12728405888755245485074612809372005370726191610439807971073420091038118664430681757283113796810668362585156233890730935770904095985588442744482771881980014
[ [ 10.689943313598633, 0, 0 ], [ 0.13478635251522064, 11.080575942993164, 0 ], [ 0.3679238259792328, 0.587127685546875, 10.60294246673584 ] ]
[ [ 2.72025990486145, 3.054150104522705, 5.337600231170654 ], [ 2.6361100673675537, 3.339329957962036, 10.470560073852539 ], [ 2.8987700939178467, 8.184189796447754, 5.775179862976074 ], [ 3.0572500228881836, 8.25117015838623, 0.06720999628305435 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.006_set.000_897" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003422036906801903892280
10034220369068019038922806021481143807624211646442612362218696416480905021556454597040178303633167701225960090864245651957318303923902361511176569563253369
2025-04-16T17:19:09
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-934.357483
[ [ -5.3767290115356445, -0.22028400003910065, 2.031477928161621 ], [ -1.0767760276794434, -3.1272149085998535, -1.5685319900512695 ], [ -2.8832509517669678, 1.0723329782485962, -1.4188519716262817 ], [ 1.9744809865951538, 0.9611799716949463, -0.523007988929...
[ [ 232.07171630859375, -12.98746109008789, 7.4048237800598145 ], [ -12.98746109008789, 247.98016357421875, 4.53444766998291 ], [ 7.4048237800598145, 4.53444766998291, 194.1233367919922 ] ]
true
null
null
null
null
null
7.051934
3.35238
null
CO_6986129612701562325099881
6986129612701562325099881892669846233874785718199202084493212282068360108261040073228336096245774532971789559037882091785505893287352532989010424127374265
11988934677753282761835172616215795525046348420967880244579698512745462372630848260034427483354783542520735297350918620406874301072982273944454083631769654
[ [ 9.734816551208496, 0, 0 ], [ 0.0003353219944983721, 10.12468433380127, 0 ], [ 0.0001530599984107539, 0.0003065899945795536, 9.770166397094727 ] ]
[ [ 2.2798800468444824, 2.635050058364868, 4.826409816741943 ], [ 2.2904698848724365, 2.6586201190948486, 0.010099999606609344 ], [ 2.327810049057007, 7.485030174255371, 4.814459800720215 ], [ 2.246340036392212, 7.669360160827637, 9.687150001525879 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.002_set.000_2384" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003669034518538233821878
10036690345185382338218785457740107557121431289163767898606658091862464919867201716427786591454414082439306134910712879665995191623105210641831826038163882
2025-04-16T15:42:40
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-927.791138
[ [ 2.221971035003662, 2.20613694190979, 2.0914430618286133 ], [ 0.9648460149765015, -0.6330670118331909, 1.7164039611816406 ], [ 0.7719460129737854, 1.7645169496536255, 1.7815760374069214 ], [ -0.6819900274276733, 1.013651967048645, 2.693242073059082 ], ...
[ [ -36.24620819091797, 16.304475784301758, 1.2369410991668701 ], [ 16.304475784301758, -44.3231315612793, -4.269030570983887 ], [ 1.2369410991668701, -4.269030570983887, -43.70748519897461 ] ]
true
null
null
null
null
null
8.414205
2.759977
null
CO_2231841014345590826667662
2231841014345590826667662153347680605572280748716296577756803877014763044816047163922352393450679428323093094133420545507873627499887604594103814698283821
7247882955954185100119652221445911484213578025673064138286015061092957733412488793857572199260968615587980699096593971486313384411600694187950414879925201
[ [ 10.713984489440918, 0, 0 ], [ 0.16705504059791565, 10.688821792602539, 0 ], [ -0.3165253698825836, 0.028714457526803017, 10.696663856506348 ] ]
[ [ 10.351619720458984, 0.13255999982357025, 10.60159969329834 ], [ 10.508529663085938, 0.2884199917316437, 5.502449989318848 ], [ -0.14826999604701996, 5.222750186920166, 10.499699592590332 ], [ 10.382949829101562, 5.515699863433838, 5.445740222930908 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.003_set.000_2301" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003655762846471751481355
10036557628464717514813552772250688688020121493640844847809704959678236362015457445397667955890432858263197862237537547876730475464432194686468070562735702
2025-04-16T20:56:38
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-947.540771
[ [ 3.326833963394165, 2.4053869247436523, -2.4222569465637207 ], [ 5.4780988693237305, -1.69097101688385, 4.659236907958984 ], [ -0.4284380078315735, -0.07823500037193298, 0.4274049997329712 ], [ -0.3779579997062683, 0.5221490263938904, 1.4920070171356201 ...
[ [ 130.15353393554688, -7.718576431274414, 16.543607711791992 ], [ -7.718576431274414, 144.50428771972656, 12.227381706237793 ], [ 16.543607711791992, 12.227381706237793, 116.02822875976562 ] ]
true
null
null
null
null
null
7.387654
2.706471
null
CO_8294653150194971231896610
8294653150194971231896610187031693973325592735859599105614553918987905013927257557151829489198817721664364801002361090057033391979934063490826153033048581
7820640358031756253320547604639485224442943714621929136588583593997244738527326652082332933315192938242321005004504567911906764085776519147799833455077793
[ [ 9.864083290100098, 0, 0 ], [ -0.025263313204050064, 9.80435848236084, 0 ], [ -0.13943131268024445, -0.22029981017112732, 10.474016189575195 ] ]
[ [ 2.4808499813079834, 4.707200050354004, 2.5938398838043213 ], [ 2.297800064086914, 4.947289943695068, 7.792769908905029 ], [ 2.65802001953125, -0.03968999907374382, 2.639859914779663 ], [ 2.556339979171753, -0.09143999963998795, 7.78449010848999 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.002_set.000_381" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003647783562897298313648
10036477835628972983136483303891227236673306627890578223261153373464498160242519728786738131149755098660588188823008595283821078461442304257494830705375262
2025-04-16T17:06:11
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-931.564331
[ [ 0.8140019774436951, 0.8910369873046875, -0.5223659873008728 ], [ 0.5445730090141296, -0.9863349795341492, 3.291459083557129 ], [ -0.4155389964580536, 1.3060779571533203, -1.1853569746017456 ], [ 6.545828819274902, -0.1742209941148758, -1.0147030353546143...
[ [ 200.9818572998047, 11.02777099609375, 4.668677806854248 ], [ 11.02777099609375, 209.0628662109375, -7.533761024475098 ], [ 4.668677806854248, -7.533761024475098, 194.3021240234375 ] ]
true
null
null
null
null
null
9.500461
3.560988
null
CO_7458478033258281760990790
7458478033258281760990790176894008649780852160419728804360455677843556185706942889340382469128373008232921797399860131278802796912378191528204307549179856
8236309354269839819498971100712503296673807434056612893211479056918969137784525660558635542293015855717133328831691401394203114921078206844308623521230343
[ [ 9.821720123291016, 0, 0 ], [ -0.26618197560310364, 10.273982048034668, 0 ], [ -0.03159426525235176, 0.12846443057060242, 9.538285255432129 ] ]
[ [ 2.112420082092285, 2.6766600608825684, 4.620910167694092 ], [ 2.450540065765381, 2.8040099143981934, 9.458490371704102 ], [ 2.0476999282836914, 7.764039993286133, 4.795989990234375 ], [ 1.9223999977111816, 7.9137701988220215, 9.245670318603516 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.006_set.000_2751" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003612126834233842978386
10036121268342338429783868444484226685792651514435969378539147971630967678264053581488150299405873404338637496586245801404347900560667510678153406949455410
2025-04-17T17:56:16
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-938.948486
[ [ -0.7481889724731445, 0.8489469885826111, 0.8896170258522034 ], [ -3.41062593460083, 2.5350019931793213, -3.0091819763183594 ], [ -2.588088035583496, 1.040563941001892, -0.060061998665332794 ], [ -0.7584109902381897, -1.9737269878387451, 2.560036897659301...
[ [ 219.23997497558594, -5.440784931182861, -7.891071796417236 ], [ -5.440784931182861, 226.84808349609375, 7.066961288452148 ], [ -7.891071796417236, 7.066961288452148, 183.58639526367188 ] ]
true
null
null
null
null
null
6.210919
2.887988
null
CO_3772509545051098470549547
3772509545051098470549547712222096430335498222013030856452987060960351224351827015508417570485703415962397813293010613300086459445484670970977592254853503
2498222501112896431000651327945229961815031108433078588139473741923250296816999878121467573545584588544897180471773667729187047420190727665842230130674605
[ [ 9.717833518981934, 0, 0 ], [ 0.00033473700750619173, 10.107020378112793, 0 ], [ 0.00015279299987014383, 0.0003060550079680979, 9.753122329711914 ] ]
[ [ 2.265470027923584, 2.4735798835754395, 4.761119842529297 ], [ 2.227440118789673, 2.4748198986053467, 9.619750022888184 ], [ 2.439470052719116, 7.6013898849487305, 4.626259803771973 ], [ 2.1387100219726562, 7.562699794769287, 9.566490173339844 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.002_set.000_1804" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003793688467799768845024
1003793688467799768845024663659155928419415342192444045208504195696242689485031043155561210101788682996310246175014241217707752253457524342312704317611084
2025-04-16T15:23:12
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-928.472717
[ [ 1.2192950248718262, -3.0377159118652344, -2.437195062637329 ], [ 2.6406090259552, -5.419616222381592, -1.6454780101776123 ], [ -2.307995080947876, -1.267961025238037, -3.1781959533691406 ], [ -1.5300240516662598, 1.1798609495162964, 1.3501520156860352 ...
[ [ 6.757793426513672, -5.6198248863220215, 1.9600210189819336 ], [ -5.6198248863220215, 3.3774025440216064, 4.367868900299072 ], [ 1.9600210189819336, 4.367868900299072, 6.975915908813477 ] ]
true
null
null
null
null
null
6.851772
2.999712
null
CO_1014163051225272317574659
10141630512252723175746593593848419816592291673686190612145561135505872326294907093884607612337735291312646138141827629245676096323198083490836989764707363
2564923758251255753517484776259775252934957836815437494674130168857832417549052674463140582895172880338093857463199411170531427644162596813400737964318268
[ [ 10.476852416992188, 0, 0 ], [ 0.16335760056972504, 10.45224666595459, 0 ], [ -0.3095197379589081, 0.028078919276595116, 10.459915161132812 ] ]
[ [ 10.156909942626953, 0.2358900010585785, 10.285820007324219 ], [ 10.218429565429688, 0.4187299907207489, 5.309869766235352 ], [ 10.497159957885742, 5.661330223083496, 0.07506000250577927 ], [ 10.184309959411621, 5.191810131072998, 5.252920150756836 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.003_set.000_1884" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003714295853434178644426
1003714295853434178644426594598642019961316746139319293846805508976038942550485013186168063660425809106814374900018984691247189524657851228631235534361194
2025-04-16T18:57:59
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-940.084534
[ [ -1.3628590106964111, 4.014892101287842, -3.384813070297241 ], [ 0.8949480056762695, 2.829732894897461, 1.437945008277893 ], [ -0.727292001247406, -1.832247018814087, -3.418220043182373 ], [ 1.5869660377502441, -1.3131109476089478, -0.1972229927778244 ]...
[ [ 7.203400611877441, 10.884198188781738, -1.6623090505599976 ], [ 10.884198188781738, 24.30607032775879, -5.492562294006348 ], [ -1.6623090505599976, -5.492562294006348, -2.905963897705078 ] ]
true
null
null
null
null
null
9.49705
2.845235
null
CO_5916540705042750475149097
5916540705042750475149097222467579594757231446260727003554646559301094207954705327036521424870593409792118561951854489241746169414169801283652898507139838
9680776165646350083256188778649721460104921176496674756100180620317469701228040876563078039811246330316389965288375139558557045607721830314114219236085656
[ [ 10.289471626281738, 0, 0 ], [ -0.3053396940231323, 10.832246780395508, 0 ], [ 0.2671990692615509, 0.15063942968845367, 10.512207984924316 ] ]
[ [ 2.5158400535583496, 2.156049966812134, 5.52209997177124 ], [ 2.5458900928497314, 2.068819999694824, 0.08978000283241272 ], [ 2.2688400745391846, 8.092240333557129, 5.4934401512146 ], [ 2.6683599948883057, 8.166139602661133, 10.508769989013672 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.006_set.000_3724" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003715017347452073929189
1003715017347452073929189251842100030347509891176790810448163029067147338753958049921312774268260958231426322497636640187999146838008443812141621209079595
2025-04-16T16:04:50
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-940.407043
[ [ -0.9069520235061646, 1.5620739459991455, 2.3249258995056152 ], [ -1.9671850204467773, 1.4505670070648193, -3.5669620037078857 ], [ -1.4848999977111816, 0.5862529873847961, -0.5268210172653198 ], [ -3.4543778896331787, -3.1161060333251953, -3.001692056655...
[ [ -17.55630874633789, -6.48001766204834, 1.6473637819290161 ], [ -6.48001766204834, -15.989603042602539, -8.790884017944336 ], [ 1.6473637819290161, -8.790884017944336, -1.4824347496032715 ] ]
true
null
null
null
null
null
10.817019
2.730299
null
CO_1382512871600007144024174
1382512871600007144024174714504386276975429129146382922275379861065366211265434313685386741120971725711643832154299732153423249938372021571088555695475917
3643308939373926064192915573049391031906428886993735183974895428012969126151986199783000092162054014169570738132146951819982257462912391962666165970452471
[ [ 10.39815616607666, 0, 0 ], [ 0.0003581710043363273, 10.814589500427246, 0 ], [ 0.00016348900680895895, 0.00032748200464993715, 10.435914993286133 ] ]
[ [ 2.192229986190796, 2.716749906539917, 5.140820026397705 ], [ 2.578890085220337, 2.6947200298309326, 0.2812199890613556 ], [ 2.483690023422241, 8.000650405883789, 5.358139991760254 ], [ 2.661329984664917, 8.247150421142578, 0.1454000025987625 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.006_set.000_1164" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003752654401493517558333
10037526544014935175583334559234843744258820892529060179894041773340959305069000861326336173875591456403650552653879914516028807054090056885722133865235563
2025-04-16T18:33:21
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-934.72345
[ [ -2.2976839542388916, -1.520684003829956, 2.422435998916626 ], [ -3.718683958053589, 4.312702178955078, 3.918437957763672 ], [ -0.3391590118408203, 2.987267017364502, 2.979825973510742 ], [ 3.0091910362243652, 4.698211193084717, -3.4002180099487305 ], ...
[ [ 104.73519897460938, -35.75832748413086, -16.046724319458008 ], [ -35.75832748413086, 164.59967041015625, 9.997912406921387 ], [ -16.046724319458008, 9.997912406921387, 73.31080627441406 ] ]
true
null
null
null
null
null
9.909583
3.23517
null
CO_6104478798551159040651677
6104478798551159040651677750301903093855504270520455760452837450705131968499255396049808082234399096315783969965092471366453026434498925390064893519880696
2197855670716437160645439450197656865250142616032770478245214200965846021730598158269803992794858879877329993057656604849535575709909496984123868585692926
[ [ 10.243492126464844, 0, 0 ], [ 0.2892906665802002, 9.880507469177246, 0 ], [ 0.17016273736953735, -0.18020214140415192, 10.467056274414062 ] ]
[ [ 0.21748000383377075, -0.021449999883770943, 10.409420013427734 ], [ 0.6032699942588806, 9.62992000579834, 5.1519999504089355 ], [ 10.120980262756348, 4.849339962005615, 0.060910001397132874 ], [ 10.182080268859863, 4.902160167694092, 5.470149993896484 ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.004_set.000_755" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003840955436859751201177
10038409554368597512011776182435201677747562524033278113873887872619972691137540123768804884317911163827565683652354885075224465375870969677355390703517740
2025-04-16T16:28:54
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-934.155884
[ [ 0.6308540105819702, -0.6168149709701538, -1.6809979677200317 ], [ 0.6322709918022156, 2.3926329612731934, -0.7781680226325989 ], [ -0.3665040135383606, 0.3100009858608246, -1.2651360034942627 ], [ -6.273888111114502, 3.7003560066223145, 1.507132053375244...
[ [ 113.3922119140625, -19.126428604125977, 2.2342782020568848 ], [ -19.126428604125977, 120.26031494140625, 34.01389694213867 ], [ 2.2342782020568848, 34.01389694213867, 126.76713562011719 ] ]
true
null
null
null
null
null
8.823767
3.260398
null
CO_4547720136601651811962217
4547720136601651811962217330787134619916725612832939725701454560791465856823115271568466708272042906839011164767709987602505055093220926268806558441573409
9282151533230672176269320130568490743482735210514296277526930854382421100073903469396206868912179647927727306787826639775731540954332379104148233610649872
[ [ 10.061590194702148, 0, 0 ], [ 0.2958615720272064, 10.43482494354248, 0 ], [ 0.2709599435329437, -0.2622676193714142, 9.888428688049316 ] ]
[ [ 2.2400999069213867, 2.0245299339294434, 5.033160209655762 ], [ 2.591820001602173, 2.001610040664673, 9.783060073852539 ], [ 2.7393898963928223, 7.440100193023682, 4.8111701011657715 ], [ 2.9797699451446533, 7.10821008682251, 9.68412971496582 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.008_set.000_594" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003927108294152776859937
10039271082941527768599372105904941014924818889754381362729384790414793548620883545488917001420161421605506161696587877543276817014042962690214669261909068
2025-04-16T17:57:37
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-921.869324
[ [ 2.803870916366577, 2.4448819160461426, -0.777305006980896 ], [ 5.081170082092285, -0.7415239810943604, 1.6793359518051147 ], [ 3.339005947113037, -0.6486139893531799, -2.4836199283599854 ], [ 0.3595770001411438, -1.340304970741272, 0.05177700147032738 ...
[ [ -20.178144454956055, 12.88428783416748, -12.153100967407227 ], [ 12.88428783416748, -50.5523567199707, -21.56836700439453 ], [ -12.153100967407227, -21.56836700439453, -49.64286422729492 ] ]
true
null
null
null
null
null
10.868313
3.00051
null
CO_3210990453888622088321524
3210990453888622088321524894380495980857806355957182065712145283920053181516811033315779634918625962323198573331232185470846936670650763978967357323618976
4305336588648897283166443748610442703790970794775808649801142615505706000549975807408835598625427826723020864191548810657279202193491823880267374009200449
[ [ 11.36998176574707, 0, 0 ], [ -0.40120261907577515, 10.636493682861328, 0 ], [ -0.05150877311825752, 0.026618067175149918, 10.712295532226562 ] ]
[ [ 10.337699890136719, 10.084199905395508, 10.422650337219238 ], [ 11.073019981384277, 0.01858000084757805, 5.571559906005859 ], [ 10.527750015258789, 5.463940143585205, 0.17901000380516052 ], [ 10.85122013092041, 5.383490085601807, 5.178150177001953 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_3617" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003996455666119831679766
1003996455666119831679766518866475864143277023241367902746723046310834099710322955920839876846927209230471422437349922677561436063180216004288379566693667
2025-04-16T16:57:08
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-922.162964
[ [ -0.3814390003681183, -3.8886070251464844, -1.8971890211105347 ], [ 2.160522937774658, 2.6448938846588135, 4.61588716506958 ], [ -1.6009629964828491, -3.2780380249023438, -4.473234176635742 ], [ 2.164551019668579, -2.5185470581054688, 1.3354419469833374 ...
[ [ 215.9761505126953, -8.684396743774414, -5.9408464431762695 ], [ -8.684396743774414, 228.0310821533203, -10.493645668029785 ], [ -5.9408464431762695, -10.493645668029785, 187.4593963623047 ] ]
true
null
null
null
null
null
9.002869
3.850208
null
CO_3218128526957719026885859
3218128526957719026885859200534406431366058194442480252298263896954203891664916103012489631548941598449769379567837248425186380220218405090933084305192024
11856453233067765367671485181301083273332603518412932996029132315994856884722729426568074724282429693643673339545948036014433855568014020853216520186573427
[ [ 9.932510375976562, 0, 0 ], [ 0.020783787593245506, 9.868889808654785, 0 ], [ -0.0685780793428421, 0.13167862594127655, 10.203660011291504 ] ]
[ [ 0.021940000355243683, 0.22032999992370605, 0.24624000489711761 ], [ 9.740650177001953, 9.711170196533203, 5.208829879760742 ], [ 9.90509033203125, 5.115049839019775, 0.005979999899864197 ], [ 9.792180061340332, 4.934000015258789, 5.138780117034912 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_1543" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1003924989854996701796651
10039249898549967017966512818836179498315128717614493737530495080980521045016665111368741834780514540497130864042305215977073500211913894996083208334971845
2025-04-16T18:44:03
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-963.514771
[ [ 0.2060600072145462, -1.9105119705200195, 0.42428499460220337 ], [ -0.785847008228302, 0.20242400467395782, 0.1338600069284439 ], [ -1.0628540515899658, 0.23979100584983826, 2.6025431156158447 ], [ 0.2544490098953247, -0.7475259900093079, 0.45315998792648...
[ [ -0.20160391926765442, -10.32210922241211, -13.916459083557129 ], [ -10.32210922241211, 24.362966537475586, 7.8698530197143555 ], [ -13.916459083557129, 7.8698530197143555, -18.40435028076172 ] ]
true
null
null
null
null
null
2.821416
1.46178
null
CO_2584590592164409710637714
2584590592164409710637714245590462924604268186996482586188802201930677044307489423045790554750161405158885773174679265142112019669016033105005693557749132
4419281685125082888503682415817271541351047053676626725542501519409926264273450615807956736961480862338353078727970290747185378133494243199383129872713986
[ [ 10.058363914489746, 0, 0 ], [ 0.08014792203903198, 10.904318809509277, 0 ], [ 0.09130404144525528, 0.29449400305747986, 10.51668643951416 ] ]
[ [ 2.4743399620056152, 3.210700035095215, 5.178020000457764 ], [ 2.52266001701355, 3.0140600204467773, 0.06937000155448914 ], [ 2.550990104675293, 8.370169639587402, 5.274819850921631 ], [ 2.593709945678711, 8.20186996459961, 0.021409999579191208 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.003_set.000_125" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1004177176844446115008337
10041771768444461150083375525129389742284496605740368691127209664680502743058921966502964990775155721903254489305102694357193513703445294960059882591282498
2025-04-16T20:04:53
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-912.123169
[ [ 2.6918270587921143, 3.6882779598236084, 2.3883070945739746 ], [ 1.7093390226364136, -2.0049800872802734, 2.002058982849121 ], [ 0.15574300289154053, 0.491921991109848, 0.08520399779081345 ], [ 0.9448069930076599, -1.1331559419631958, -1.8812509775161743 ...
[ [ -46.50130844116211, -7.401191234588623, -12.65013313293457 ], [ -7.401191234588623, -32.59922790527344, -2.2844555377960205 ], [ -12.65013313293457, -2.2844555377960205, -26.91956329345703 ] ]
true
null
null
null
null
null
7.251574
2.931091
null
CO_1024250628368407931489282
10242506283684079314892823804778503157181016089359573858529671047380647710594175879007766680306763194929764621095035268018058290991091770110130407474642624
7868878651375324621561151359554186096734459599376249761194052367701973801845928221428290513544368624438706061734468960712443725277445289052629492117452030
[ [ 11.222953796386719, 0, 0 ], [ -2.440460443496704, 11.024693489074707, 0 ], [ 0.6454113721847534, -2.552724838256836, 11.990857124328613 ] ]
[ [ 0.6251299977302551, -0.5029199719429016, 2.787990093231201 ], [ -1.691789984703064, 9.10342025756836, 6.1201300621032715 ], [ -0.6916400194168091, 3.4983301162719727, 10.781399726867676 ], [ 9.873290061950684, 3.0427000522613525, 6.324930191040039 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_3493" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005683199499676492043321
10056831994996764920433212997738293526401224225387388224623075032351745175538943653162125528738081685317381953284739865899988409386399884504814453126327359
2025-04-16T15:43:10
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-971.097412
[ [ -0.22677700221538544, -0.07722099870443344, -0.050919000059366226 ], [ -0.14680099487304688, -0.34285101294517517, 0.5090680122375488 ], [ 0.21246400475502014, -0.30636900663375854, 0.10727100074291229 ], [ -0.65938401222229, -0.22592699527740479, 0.1152...
[ [ 84.0022964477539, -16.06214714050293, 13.702799797058105 ], [ -16.06214714050293, 79.91698455810547, 4.428770542144775 ], [ 13.702799797058105, 4.428770542144775, 19.162925720214844 ] ]
true
null
null
null
null
null
1.160481
0.558562
null
CO_4040112426347146582329712
4040112426347146582329712473972390948020611103788771919644482265346839392903469849492968584461439908276841675224014788119956937735461406383810300468647871
4224562231373896643509653098647777291430821632461938745261551912072563207344309885416687660490941361618856362714893381903883458940405275814743019684247004
[ [ 9.859074592590332, 0, 0 ], [ 0.1420910805463791, 10.295771598815918, 0 ], [ -0.18494625389575958, -0.061813950538635254, 10.226693153381348 ] ]
[ [ 2.235460042953491, 2.545030117034912, 5.106719970703125 ], [ 2.137079954147339, 2.511810064315796, 10.206660270690918 ], [ 2.303260087966919, 7.6960601806640625, 5.109469890594482 ], [ 2.217710018157959, 7.663000106811523, 10.225290298461914 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "init.007_set.000_43" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005633601446191194383965
1005633601446191194383965102244919521931347685078187223299138131071238077315548732634413705593840152173246149936610867021758640232158807093078917988274553
2025-04-17T18:06:06
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-926.332886
[ [ 5.717687129974365, 2.3634159564971924, 3.574753999710083 ], [ 0.5667459964752197, 0.40271899104118347, -2.3878049850463867 ], [ -1.2272900342941284, 1.9361979961395264, -1.9680830240249634 ], [ -4.0882110595703125, -3.3245339393615723, 4.389707088470459 ...
[ [ 70.3488540649414, 12.366280555725098, 2.586473226547241 ], [ 12.366280555725098, 79.21227264404297, 6.335257053375244 ], [ 2.586473226547241, 6.335257053375244, 78.28919982910156 ] ]
true
null
null
null
null
null
15.358585
3.55183
null
CO_4361710381761877553285219
4361710381761877553285219195304015670845629967983435058289870543007554712157002901883519482964321019462039594561162453963503141683459635999465615041504107
3213400157313929527149773912753071485209237051544286534240349793986640259511144951774980685872226117492032795180652887113040455551509707747039086572586386
[ [ 10.339402198791504, 0, 0 ], [ 0.08107532560825348, 10.273154258728027, 0 ], [ 0.09773658961057663, -0.0009943629847839475, 10.48005199432373 ] ]
[ [ 10.217740058898926, 0.3146499991416931, 10.376359939575195 ], [ 0.3029400110244751, 10.139769554138184, 5.5953898429870605 ], [ 0.2503800094127655, 5.0375800132751465, 10.351059913635254 ], [ 10.29994010925293, 5.456240177154541, 5.100719928741455 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_2247" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005648654562911667620139
10056486545629116676201395494014696319646752618051020224483142782316452815065344185074473287978149846979884884257607367090733161183939968583012767504068214
2025-04-16T19:01:02
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-938.873474
[ [ 1.8002400398254395, -1.8513679504394531, -0.8774139881134033 ], [ 1.9930249452590942, -2.090312957763672, -0.8816379904747009 ], [ 2.090092897415161, 1.7813220024108887, -0.20062999427318573 ], [ -0.2957479953765869, -1.2719019651412964, -1.9689340591430...
[ [ -6.251950740814209, 0.9242348074913025, -4.4654541015625 ], [ 0.9242348074913025, -13.8776216506958, -27.22138214111328 ], [ -4.4654541015625, -27.22138214111328, -6.232210159301758 ] ]
true
null
null
null
null
null
8.829392
2.582022
null
CO_8616944572466358984299477
8616944572466358984299477737675828313667708402198594806860164250531822124378270674945664124499142574408728195985792864696410467927841521611200761278691961
12457417333664801506059205657950372365233499046553879177198697973963518652707124759627747245595816196666210195694800315597567321102199445279403669642438593
[ [ 10.503876686096191, 0, 0 ], [ -0.07457946240901947, 10.713502883911133, 0 ], [ 0.16699343919754028, 0.18973921239376068, 10.471552848815918 ] ]
[ [ 2.425139904022217, 2.721790075302124, 5.262279987335205 ], [ 2.5947000980377197, 2.6298999786376953, 0.03714999929070473 ], [ 2.330940008163452, 7.911280155181885, 5.007530212402344 ], [ 2.644589900970459, 7.693009853363037, 0.08895999938249588 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.008_set.000_78" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005803861437606250917700
1005803861437606250917700642823157619813701794988876014225237541718605641799686568693289949828277119938612405045657379572675512424240633423943401568396608
2025-04-16T16:56:02
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-934.708557
[ [ -1.3201299905776978, 1.077759027481079, -0.8403589725494385 ], [ -3.8577609062194824, 4.660256862640381, 3.4019129276275635 ], [ -2.2156529426574707, 7.865943908691406, -4.338129997253418 ], [ -0.369253009557724, 0.09669700264930725, 1.4755220413208008 ...
[ [ 126.98188781738281, -24.90697479248047, 18.71396827697754 ], [ -24.90697479248047, 170.40895080566406, -2.6282968521118164 ], [ 18.71396827697754, -2.6282968521118164, 128.33995056152344 ] ]
true
null
null
null
null
null
9.372633
3.356699
null
CO_1301986786817547016320496
13019867868175470163204969338774317953393300121489062899660907941603741912826763242983475218194717030165885030540954995658649345920434359004274775005528633
13040199065864391404826901739967026993757776388486155713987543681254787483410464643845364140463515492031021948211888506576876192577802400019816418173850660
[ [ 9.899548530578613, 0, 0 ], [ 0.2983854413032532, 10.295462608337402, 0 ], [ -1.4489564895629883, 0.04938722401857376, 10.26741886138916 ] ]
[ [ 1.3494999408721924, 2.7597599029541016, 1.0630500316619873 ], [ 0.8082900047302246, 2.672600030899048, 5.875450134277344 ], [ 1.392300009727478, 7.60906982421875, 1.1766799688339233 ], [ 0.7953400015830994, 7.978690147399902, 6.175340175628662 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.005_set.000_1135" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005852401140070340903001
10058524011400703409030016139969128320365811000327726202447756181125536458376513125303109394842447033233695606289422350465367931050530952210425470446930141
2025-04-16T21:44:51
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-960.415222
[ [ 0.5536559820175171, 1.074605941772461, 0.6418439745903015 ], [ -1.1520589590072632, 0.4153740108013153, 0.5001400113105774 ], [ -0.11510299891233444, 0.6547110080718994, 0.3363040089607239 ], [ 0.46664100885391235, -1.7001370191574097, 0.5970309972763062...
[ [ 5.612793922424316, -10.66211986541748, 0.15496128797531128 ], [ -10.66211986541748, -13.387364387512207, 2.932314395904541 ], [ 0.15496128797531128, 2.932314395904541, 64.27935791015625 ] ]
true
null
null
null
null
null
4.455936
1.732962
null
CO_1517390355382840069025180
1517390355382840069025180657899136524147571488296546661647460323129137986538912352883427753805008917922272257728646773053243862024857848643386279174437542
4634584349647123144753830013011630304575958050847050611599015898485807418756286424601012245051668250075864946424722686240225104775967312159777927075825888
[ [ 10.190656661987305, 0, 0 ], [ 0.2789621949195862, 10.372420310974121, 0 ], [ 0.024154968559741974, -0.114466592669487, 10.204756736755371 ] ]
[ [ 2.8681399822235107, 5.09443998336792, 2.523930072784424 ], [ 2.8676300048828125, 5.10129976272583, 7.624460220336914 ], [ 3.0263400077819824, 10.339690208435059, 2.572160005569458 ], [ 2.703809976577759, -0.039069999009370804, 7.67480993270874 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.006_set.000_253" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1005914254578297162682834
10059142545782971626828345690385746685109126692441583746249021173840562093887412600954684852820742178155717884570646971041446058144870571289358707102048899
2025-04-16T18:43:09
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-913.728882
[ [ 1.7936559915542603, -3.0136940479278564, 1.7758140563964844 ], [ -1.3309359550476074, 1.1559319496154785, -2.451641082763672 ], [ 2.9577929973602295, 5.442282199859619, 4.23950719833374 ], [ -0.404776006937027, 1.7444709539413452, -0.1204259991645813 ]...
[ [ -15.039083480834961, -21.208782196044922, 7.352939605712891 ], [ -21.208782196044922, -31.388328552246094, -26.746673583984375 ], [ 7.352939605712891, -26.746673583984375, 1.8058212995529175 ] ]
true
null
null
null
null
null
8.539686
3.466428
null
CO_1168705793440617389296881
11687057934406173892968810855615263495935533751607339265182298745552841092819618669945170652889262725388817405654016968964720786477461254989865182816071195
4503085877001759990052011342451402900718270039850047748865903416502585991301684149103867726608215670775316620478448579362931415371753028203891191501620656
[ [ 10.842016220092773, 0, 0 ], [ 0.4159680902957916, 11.262640953063965, 0 ], [ -0.9389387965202332, 0.6372998356819153, 10.36538028717041 ] ]
[ [ 0.29003000259399414, 0.37551000714302063, 0.09554000198841095 ], [ 10.600069999694824, 10.781180381774902, 5.536300182342529 ], [ 9.723790168762207, 5.608310222625732, 10.121870040893555 ], [ 10.363240242004395, 6.853330135345459, 5.244870185852051 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_1349" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1006000351887596010131143
10060003518875960101311431936580277745232653207256938964381566978149404633929082144597910463415105068032269088852051654703810677892494649934245133342756312
2025-04-16T20:35:09
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-924.583923
[ [ 0.22098800539970398, -0.5045109987258911, 1.5545450448989868 ], [ 2.0865089893341064, -0.34192198514938354, -0.49830499291419983 ], [ 1.7420090436935425, -1.5775469541549683, -0.9337360262870789 ], [ -1.311460018157959, -3.4367189407348633, 1.35929596424...
[ [ 242.93226623535156, -6.996767997741699, 10.313567161560059 ], [ -6.996767997741699, 236.2141571044922, 7.972006797790527 ], [ 10.313567161560059, 7.972006797790527, 222.72503662109375 ] ]
true
null
null
null
null
null
9.742172
3.315491
null
CO_1208912340145675118887265
1208912340145675118887265135648127922099711403913368820267804592825918905572691572628958501963263920626755590497975224047461655451242500589449358528755078
5615885238856352766738816093562543379080500038656774292235763009303824320390924748025247779423247146944412779255233197271013197002431268847998062236833703
[ [ 9.838115692138672, 0, 0 ], [ 0.07988095283508301, 9.922779083251953, 0 ], [ -0.25743368268013, -0.041521161794662476, 9.959213256835938 ] ]
[ [ -0.05067000165581703, 0.36675000190734863, 9.823869705200195 ], [ 0.04535000026226044, 9.715299606323242, 4.913300037384033 ], [ 9.333230018615723, 4.902470111846924, 9.833789825439453 ], [ 0.0059899999760091305, 4.918429851531982, 4.816949844360352 ],...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.003_set.000_1609" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1006100360072648589004404
10061003600726485890044046959214573928254421938031611197673191998408757309876583006803434116478978039565699991070337285049787819514873762352389009957631330
2025-04-16T20:04:52
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-926.119263
[ [ 0.6096450090408325, 0.504065990447998, -2.6304221153259277 ], [ -0.8435959815979004, -0.5523359775543213, -1.0986210107803345 ], [ -4.976507186889648, -1.7182329893112183, 2.618345022201538 ], [ -2.0712831020355225, 2.837049961090088, 3.1539978981018066 ...
[ [ 39.659950256347656, 5.859164237976074, -27.26389503479004 ], [ 5.859164237976074, -21.221723556518555, -24.134977340698242 ], [ -27.26389503479004, -24.134977340698242, 3.048184633255005 ] ]
true
null
null
null
null
null
8.035904
3.148742
null
CO_5486702508174778531697111
5486702508174778531697111276982399425413618185957297598206825848836689730433186286858136814373298773017291581220678688597349353857454072137489676541617943
9238619843833110526387006850755296890785602561872032386552556960413501338544520227060794713075922302223298486238531631695600155975952117492223679390456259
[ [ 10.279768943786621, 0, 0 ], [ -0.3050517737865448, 10.822032928466797, 0 ], [ 0.2669471204280853, 0.15049737691879272, 10.50229549407959 ] ]
[ [ 2.3990800380706787, 2.9072999954223633, 5.649479866027832 ], [ 2.2622499465942383, 2.748660087585449, 0.16124999523162842 ], [ 2.433029890060425, 7.763740062713623, 5.315690040588379 ], [ 2.4946999549865723, 7.752409934997559, 0.02167999930679798 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.008_set.000_213" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1006122289940143433532545
10061222899401434335325452351922498580745574768896955336832884091827586735955849461522682595969377264923397916881391787413239907223630227734069003188974021
2025-04-16T21:38:17
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-923.126221
[ [ 1.0942189693450928, -2.7016139030456543, -0.11524499952793121 ], [ 1.363237977027893, 1.6237059831619263, 1.2676399946212769 ], [ 2.256274938583374, -0.19657300412654877, -3.5909900665283203 ], [ -7.5611701011657715, -2.746767997741699, -6.45020103454589...
[ [ 4.251275062561035, 12.778782844543457, 12.313321113586426 ], [ 12.778782844543457, 9.036055564880371, -18.078227996826172 ], [ 12.313321113586426, -18.078227996826172, -29.244508743286133 ] ]
true
null
null
null
null
null
10.311213
3.107871
null
CO_1180451263861323905225171
11804512638613239052251711332480584850705382358821158531178015553128433685581580594556100262779499910163830146479610108492297033825733696495684136390242898
12000606233443056715336580403378581638130798456203997464043301141619353636788911527615460879781080769141983841550072698043122322589993977747149518841932436
[ [ 10.523112297058105, 0, 0 ], [ 0.025494547560811043, 10.531168937683105, 0 ], [ -0.16604533791542053, 1.0419597625732422, 10.848541259765625 ] ]
[ [ 2.760849952697754, 5.804840087890625, 2.227910041809082 ], [ 2.4030001163482666, 5.960840225219727, 8.028739929199219 ], [ 2.591639995574951, 10.693719863891602, 2.3595399856567383 ], [ 2.6056599617004395, 11.187919616699219, 7.8084001541137695 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.005_set.000_3504" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1006145495839488257544281
10061454958394882575442812017693324003411475217468896992136241081803786411727707243127894376982119641100840513409291157443669732428128514500607000389632016
2025-04-16T20:30:11
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-924.446045
[ [ 0.3694010078907013, -0.6609060168266296, 1.5285249948501587 ], [ -1.4346280097961426, -3.0668060779571533, -2.1002609729766846 ], [ 1.117251992225647, 0.17919999361038208, -0.9034600257873535 ], [ 1.5441420078277588, -2.243000030517578, -1.24881899356842...
[ [ 9.772480010986328, -4.508405685424805, -31.54085350036621 ], [ -4.508405685424805, 34.48723602294922, 24.585983276367188 ], [ -31.54085350036621, 24.585983276367188, 25.843469619750977 ] ]
true
null
null
null
null
null
9.181538
3.254289
null
CO_1802695894239713866273507
1802695894239713866273507615947710334446588397384560373654592952980536625633527974304847667631371331756996721276424767797044406185364670663174783339821255
5178373946331470915432649478178864139097193149405764305175767743039828292368310637409056655263234859082277161531259878604207802708320781493800162959790026
[ [ 10.558187484741211, 0, 0 ], [ 0.11405514180660248, 10.321200370788574, 0 ], [ 0.3704129159450531, -0.5336320996284485, 10.620195388793945 ] ]
[ [ 1.4809099435806274, 2.760349988937378, 1.4319499731063843 ], [ 1.4389100074768066, 2.0966100692749023, 7.022480010986328 ], [ 1.6741900444030762, 7.931099891662598, 1.6402599811553955 ], [ 1.3905600309371948, 7.7788801193237305, 6.5222601890563965 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.000_set.000_864" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1006395585513692253507485
10063955855136922535074852202376447711799170484562885053457799537756149322336233783668352913201122115769027551515411900717579694625913579082363140893291284
2025-04-16T18:45:06
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-919.588989
[ [ -3.564208984375, -1.5049530267715454, -0.6147860288619995 ], [ -1.4872959852218628, -2.0833330154418945, -3.90037202835083 ], [ 2.8021280765533447, -0.4962410032749176, -5.301414966583252 ], [ -0.8718349933624268, -2.2401208877563477, 3.878441095352173 ...
[ [ 130.66920471191406, 31.835084915161133, 24.755542755126953 ], [ 31.835084915161133, 112.83663177490234, -5.6006622314453125 ], [ 24.755542755126953, -5.6006622314453125, 113.2197036743164 ] ]
true
null
null
null
null
null
10.775219
3.380721
null
CO_5249755794812512244450045
5249755794812512244450045957166614430359858043983605959290361956475506362071077217767029162231002052922003572101289204698095207905998960835916147181467374
6465698132232222674684395211914395324201304406238291583908926621832522351718212977248116470256210583034606280351981753753666947476523195567008411055103090
[ [ 10.032089233398438, 0, 0 ], [ 0.0648173987865448, 10.198480606079102, 0 ], [ -0.5614348649978638, -0.46592283248901367, 10.529181480407715 ] ]
[ [ 2.4665000438690186, 4.77957010269165, 2.517519950866699 ], [ 2.0206499099731445, 4.805069923400879, 7.798689842224121 ], [ 2.6949799060821533, -0.06486999988555908, 2.608489990234375 ], [ 2.110640048980713, -0.2117599993944168, 7.588160037994385 ], [...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.001_set.000_1192" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1006367181063752230007092
10063671810637522300070920095791704280321799539614332298898912872776166630114211396406063512907960277830476097630658960039395027845421161127755597478445341
2025-04-16T22:03:29
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-935.104431
[ [ 0.19400499761104584, 4.67949914932251, 2.3957769870758057 ], [ -1.7735040187835693, -0.6930390000343323, 0.4199109971523285 ], [ 0.9847409725189209, 1.7579610347747803, 2.413213014602661 ], [ -1.9448659420013428, -1.468418002128601, 0.6847590208053589 ...
[ [ 221.8671417236328, 8.642598152160645, 2.7810652256011963 ], [ 8.642598152160645, 197.62554931640625, 22.362459182739258 ], [ 2.7810652256011963, 22.362459182739258, 209.74745178222656 ] ]
true
null
null
null
null
null
7.88687
2.997173
null
CO_1209251659511164095240346
12092516595111640952403464497444041341817708715989211899146390224511341357513769098889206432802705224353093086387017217883899519108619204588716260704149804
7484306596581796422413783443312990214908684102651914876942267239090778503756866517917986909465039335582265563386105579150338651423174292738774516496296829
[ [ 9.6470947265625, 0, 0 ], [ -0.3854110836982727, 9.523585319519043, 0 ], [ -0.037239644676446915, -0.2263273000717163, 10.309768676757812 ] ]
[ [ 2.418879985809326, 4.4031500816345215, 2.5629000663757324 ], [ 2.620349884033203, 4.383090019226074, 7.6309099197387695 ], [ 2.088779926300049, 9.256030082702637, 2.3761699199676514 ], [ 2.4743499755859375, -0.16551999747753143, 7.785029888153076 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.005_set.000_3341" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1006264193250740766287393
10062641932507407662873937931688344354642493872418884873987363871338296286799360143422295088237300937558521318332175962280043764374495395158474531650788132
2025-04-16T21:12:44
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-943.380981
[ [ 0.989791989326477, 1.891124963760376, -2.082674980163574 ], [ -1.5910849571228027, -3.1117539405822754, -0.9676839709281921 ], [ 0.047561001032590866, 2.8744819164276123, -0.8993650078773499 ], [ 3.7148609161376953, 2.760512113571167, -0.5288829803466797...
[ [ 115.32282257080078, 38.47914505004883, -12.446715354919434 ], [ 38.47914505004883, 134.78334045410156, 3.5642123222351074 ], [ -12.446715354919434, 3.5642123222351074, 103.17811584472656 ] ]
true
null
null
null
null
null
8.201196
2.937072
null
CO_9111360470523128337357136
9111360470523128337357136831126213202528255477948340854537334747796932781257739621945058062752612827053576042910441591841776044310488591250994239184191570
6282146873627924168426323172205709692738280588505750339198803160769417994208406714675950702874341141433722806205571155365205995697064262024273118636329790
[ [ 9.982072830200195, 0, 0 ], [ -0.20791445672512054, 10.31074047088623, 0 ], [ -0.03595155104994774, -0.20928378403186798, 9.925019264221191 ] ]
[ [ 1.2086800336837769, 2.5536599159240723, 1.2975399494171143 ], [ 1.3152600526809692, 2.701200008392334, 6.107110023498535 ], [ 1.255370020866394, 7.707129955291748, 1.313439965248108 ], [ 1.233430027961731, 7.582359790802002, 6.035019874572754 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.000_set.000_666" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1006474112276969678146846
10064741122769696781468460014801460555891692446519048111723796245793255454576773678468534133035501059882602259480127585353730830573451118700843588543820898
2025-04-16T21:43:16
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-960.321167
[ [ 0.06214199960231781, 0.666238009929657, 0.1598230004310608 ], [ -0.9598919749259949, 1.3446259498596191, -0.5233150124549866 ], [ 1.3127739429473877, -0.6377289891242981, -2.7865090370178223 ], [ -0.8995839953422546, 2.675290107727051, -0.773504018783569...
[ [ 30.0952091217041, -15.679996490478516, 31.694639205932617 ], [ -15.679996490478516, -50.250465393066406, -8.897257804870605 ], [ 31.694639205932617, -8.897257804870605, -26.711702346801758 ] ]
true
null
null
null
null
null
4.449485
2.057074
null
CO_3425991586691701165075984
3425991586691701165075984502514854033369695226194970451148737709863875794364493619757680672968725246316590687128204229939966835573167364762589849161913813
486288881575764100713340123455468150609055707200224005529778574545543098019229922780460855712529863060889705077010438064894597029922455288117202156879448
[ [ 10.1206693649292, 0, 0 ], [ 0.10268367826938629, 10.699137687683105, 0 ], [ -2.0662941932678223, 0.15884409844875336, 10.687967300415039 ] ]
[ [ 1.286370038986206, 2.9816200733184814, 0.9873999953269958 ], [ 0.190420001745224, 2.862730026245117, 6.2930498123168945 ], [ 1.1675299406051636, 8.20956039428711, 1.2103300094604492 ], [ 0.21264000236988068, 8.218339920043945, 6.61821985244751 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.004_set.000_331" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1006404848792752646716073
10064048487927526467160734773034879879241021579218676279921927303733616982752611092448403130338805482259993318626077726886274237950601691426596686123329654
2025-04-17T17:45:49
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-932.59314
[ [ 2.973057985305786, -0.31143298745155334, -2.541616916656494 ], [ 1.7286980152130127, 2.6045260429382324, 5.480254173278809 ], [ 0.28633901476860046, 0.8075659871101379, 2.4137320518493652 ], [ -1.768457055091858, -1.431589961051941, -3.5128390789031982 ...
[ [ 214.00379943847656, 5.9214959144592285, 8.963456153869629 ], [ 5.9214959144592285, 215.96302795410156, 32.70152282714844 ], [ 8.963456153869629, 32.70152282714844, 199.0024871826172 ] ]
true
null
null
null
null
null
9.295353
3.655181
null
CO_2736841596424148021939258
2736841596424148021939258746427141387768650796719299668397765284885643478599373847708174668589515650808022383704153853257146212397123775276239034919784592
9995962391460485215875916825088907744350136656882186572290906530930506615531615925156371189016034178965505929563773297588163407058636938739042569328009279
[ [ 9.937066078186035, 0, 0 ], [ -0.19869111478328705, 9.945425987243652, 0 ], [ -0.12444166839122772, -0.38852813839912415, 10.016325950622559 ] ]
[ [ 9.699509620666504, 0.17960000038146973, 0.06847000122070312 ], [ 9.5829496383667, 9.640060424804688, 4.843170166015625 ], [ -0.14472000300884247, 4.676869869232178, 9.853790283203125 ], [ -0.16286000609397888, 4.805339813232422, 5.161839962005615 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_3200" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_1006541609991275255748405
1006541609991275255748405081801822804094908311109782290828385985925723531957752362134917519016601985129056474635216285028923485529551952146572319524621343
2025-04-16T18:32:22
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-972.289185
[ [ 0.022033000364899635, 0.14768800139427185, 0.16978800296783447 ], [ 0.035875000059604645, 0.201897993683815, -0.15546000003814697 ], [ -0.151978000998497, 0.3853150010108948, -0.08146099746227264 ], [ -0.03828300163149834, 0.3606249988079071, -0.00418000...
[ [ -8.698509216308594, -30.081838607788086, -21.687978744506836 ], [ -30.081838607788086, 3.236985921859741, 21.223552703857422 ], [ -21.687978744506836, 21.223552703857422, 36.92851257324219 ] ]
true
null
null
null
null
null
0.924403
0.414453
null
CO_1252222212727473057270779
1252222212727473057270779568717760520894242548968123604928390526353670079945836001490058896599794380819203104445269002676925509483387696095231622174969063
7055956508452603129604239896916575617459611445811438705205256350775929801667910399164750103084289537238197939185787780036784686847292887456773962872931041
[ [ 10.151801109313965, 0, 0 ], [ 0.2985142469406128, 10.528382301330566, 0 ], [ 0.2733893394470215, -0.2646190822124481, 9.977087020874023 ] ]
[ [ 2.5585498809814453, 2.500760078430176, 4.969890117645264 ], [ 2.694459915161133, 2.3635199069976807, 9.969759941101074 ], [ 2.714859962463379, 7.765779972076416, 4.9704999923706055 ], [ 2.8477399349212646, 7.625539779663086, 9.971209526062012 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "init.011_set.000_31" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4966173714530420477343904
4966173714530420477343904417327063915367085532043342800536341355193470318974352307265456749039320850062379926453970194966058963130766341122927526528315530
2025-04-16T21:37:22
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-908.811279
[ [ -0.663703978061676, 1.2730519771575928, 3.3908801078796387 ], [ -0.8472689986228943, 0.3271630108356476, -1.1016960144042969 ], [ 1.828590989112854, 1.9616550207138062, -0.1772570013999939 ], [ -0.7099840044975281, 1.7530070543289185, -1.973641037940979 ...
[ [ -39.2393684387207, 2.0324904918670654, -1.3427424430847168 ], [ 2.0324904918670654, -29.58484649658203, -2.29107403755188 ], [ -1.3427424430847168, -2.29107403755188, 23.3140869140625 ] ]
true
null
null
null
null
null
9.39545
2.955529
null
CO_1315516222112106536821087
13155162221121065368210874536090475257850523287060994025743089101340572612690498958755239924908771514560912276802764269668223062914205670114641830939386089
1042066191356973883293015092188625753619084744062611834811442101498358264091575296771647467306747964777171968175103328347618523704529128228202624015500392
[ [ 10.847330093383789, 0, 0 ], [ -0.12798993289470673, 10.968157768249512, 0 ], [ -1.7334327697753906, -0.33202841877937317, 11.225688934326172 ] ]
[ [ 0.8986499905586243, 2.643199920654297, 1.0782300233840942 ], [ 0.8620499968528748, 2.0298500061035156, 7.21334981918335 ], [ -0.11562000215053558, 8.452500343322754, 1.438480019569397 ], [ 0.2036599963903427, 8.625109672546387, 7.171380043029785 ], [...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.004_set.000_2310" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4962612020261709698865450
4962612020261709698865450438714231671845866998572686892463852734759760907185128216662496181025871894316756677182593705589857659877143040901740382541568507
2025-04-16T18:42:23
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-931.507813
[ [ 1.6088290214538574, 0.735925018787384, 0.37325599789619446 ], [ 0.6778110265731812, 1.2895649671554565, -2.1339519023895264 ], [ 1.8712420463562012, 5.0337958335876465, -2.913917064666748 ], [ -1.7483110427856445, 5.180939197540283, 1.2773139476776123 ...
[ [ 169.51028442382812, -5.071397304534912, 11.435809135437012 ], [ -5.071397304534912, 196.61912536621094, 24.728744506835938 ], [ 11.435809135437012, 24.728744506835938, 183.4208526611328 ] ]
true
null
null
null
null
null
10.381001
3.608103
null
CO_1209897929701784931383153
1209897929701784931383153472149294803829762312338132868078407004098229974309091427812080364095675573657539059143071699869982554041481516421965934733788544
11960971500195620610590314722905622901046646792286928582893778295294467205407958907607719338998605216759830702057690413096649186128427356554406811983442185
[ [ 9.755423545837402, 0, 0 ], [ -0.024985019117593765, 9.696355819702148, 0 ], [ -0.1378953754901886, -0.21787303686141968, 10.358636856079102 ] ]
[ [ 2.5723299980163574, 4.800899982452393, 2.4512200355529785 ], [ 2.548680067062378, 4.6743998527526855, 7.897079944610596 ], [ 2.554409980773926, 9.348750114440918, 2.58243989944458 ], [ 2.618489980697632, 9.384090423583984, 7.729410171508789 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.001_set.000_2429" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4957427525229436180963459
4957427525229436180963459980182072481815211109781330287672165226714614517712652114708094940659211391923684346797680284636426675368271176628863738493326165
2025-04-16T17:32:02
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-940.831116
[ [ 2.4889988899230957, -3.8958499431610107, -2.3798561096191406 ], [ 0.22420799732208252, -2.0319180488586426, 1.3200490474700928 ], [ 2.0433990955352783, 2.786402940750122, -1.080104947090149 ], [ -6.300872802734375, 3.024172067642212, 1.9202369451522827 ...
[ [ 115.99463653564453, 1.9772740602493286, -6.723052024841309 ], [ 1.9772740602493286, 76.46343994140625, 18.35936164855957 ], [ -6.723052024841309, 18.35936164855957, 124.56680297851562 ] ]
true
null
null
null
null
null
9.648039
3.272125
null
CO_4667135957628657939135769
4667135957628657939135769041612820081261275747040646659769223800624261753956180841057141167592625810547018470944977709481026457614283755017607230065360574
5384960346154123644321609815387825778439636724584905637025011100242541691973497706002426458028637235075626927167930431136904874408915462307824815159397899
[ [ 9.956602096557617, 0, 0 ], [ -0.006892635021358728, 10.625594139099121, 0 ], [ 0.04772436246275902, -0.15559960901737213, 9.885189056396484 ] ]
[ [ 2.3208398818969727, 2.661360025405884, 4.800620079040527 ], [ 2.3586599826812744, 2.489650011062622, 9.783120155334473 ], [ 2.1603000164031982, 7.9633002281188965, 4.889890193939209 ], [ 2.369489908218384, 7.970849990844727, 0.07328999787569046 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.003_set.000_963" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4957084986350180214596136
495708498635018021459613630416337732352066852440179568913295561085226495709648465092862221290715474615714607159926734190989254324875905865483715220482678
2025-04-16T17:10:46
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-933.086853
[ [ 3.5710299015045166, -2.4386959075927734, -3.410059928894043 ], [ -2.7316839694976807, 1.2758660316467285, 0.6886780261993408 ], [ 0.9834129810333252, 0.4678939878940582, 0.0671980008482933 ], [ 1.0495599508285522, -4.047229766845703, 1.4453020095825195 ...
[ [ 213.49237060546875, -23.833724975585938, 12.456595420837402 ], [ -23.833724975585938, 255.69192504882812, 16.56410789489746 ], [ 12.456595420837402, 16.56410789489746, 209.17306518554688 ] ]
true
null
null
null
null
null
9.436321
3.278936
null
CO_6159742420371256309792355
615974242037125630979235515574827554683537677679054737894761364877819512640736792044906231014680841196099883780521824724926427077718367787490050405018662
3556381322165847655616351705251072071826423359416077334054450406652051888796794437551571417825688835684011696431512318349387950941838597412553358264970417
[ [ 9.912991523742676, 0, 0 ], [ 0.15630340576171875, 9.780925750732422, 0 ], [ -0.02217591181397438, -0.03194841369986534, 9.988472938537598 ] ]
[ [ 9.830400466918945, 0.17181000113487244, 0.016899999231100082 ], [ 0.31071001291275024, 9.63772964477539, 4.91825008392334 ], [ 9.787360191345215, 4.656660079956055, 9.868240356445312 ], [ 9.900850296020508, 5.118690013885498, 4.890669822692871 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_1402" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4957619054206242758728256
4957619054206242758728256672048122935816405012591889743521003267706169454286362578833179974491467235237394775215207007824993019683404653705623037512030422
2025-04-16T21:28:46
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-957.860168
[ [ -1.4313600063323975, 0.3072679936885834, 0.47627100348472595 ], [ 2.5627830028533936, -1.5179929733276367, 2.627052068710327 ], [ -0.6893560290336609, -0.7353900074958801, -0.5786120295524597 ], [ -0.26271700859069824, -0.4482260048389435, 2.461666107177...
[ [ 17.748762130737305, -33.644412994384766, -7.6775221824646 ], [ -33.644412994384766, 22.615924835205078, 11.778458595275879 ], [ -7.6775221824646, 11.778458595275879, 60.29299545288086 ] ]
true
null
null
null
null
null
6.01281
2.001371
null
CO_4914375709614754838626448
4914375709614754838626448226816814870000504742157114940185465363542352833436609629380748012885795617829146779943830602203969277421862261696988902492102909
1957096470188878172756522162002106520559966473060299887108016305066667002263949487119998862604750296731600765268981847249475183631274071699155419704059489
[ [ 10.150866508483887, 0, 0 ], [ 0.29848673939704895, 10.527412414550781, 0 ], [ 0.2733641564846039, -0.264594703912735, 9.976167678833008 ] ]
[ [ 2.559880018234253, 2.5052599906921387, 5.049829959869385 ], [ 2.3575000762939453, 2.33843994140625, 9.749349594116211 ], [ 2.847130060195923, 7.875860214233398, 4.963779926300049 ], [ 2.9360299110412598, 7.738560199737549, 9.81322956085205 ], [ 7...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_317" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4957309417957064947839025
4957309417957064947839025426754789236935582507509763220527276065672839247323674758579787538521413804239540437516261816501544387256373505077382652292225005
2025-04-16T21:22:14
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-950.352356
[ [ -0.48731398582458496, -0.0049299998208880424, -0.7261030077934265 ], [ -0.22629399597644806, -0.5453299880027771, -0.9732589721679688 ], [ -0.5893369913101196, -2.9587759971618652, -2.2027580738067627 ], [ 1.959326982498169, -0.4434329867362976, -0.35777...
[ [ 232.9248046875, 4.485689640045166, 4.2910614013671875 ], [ 4.485689640045166, 219.58056640625, -9.696253776550293 ], [ 4.2910614013671875, -9.696253776550293, 220.56361389160156 ] ]
true
null
null
null
null
null
4.93875
1.82733
null
CO_1259053253003313946281962
12590532530033139462819628895648143747852454297340650770185365715271826405816815086002923921327650245975025048436142403968795556925230007618027685454832461
5650269941150160500078547041199213632533966779800134416600546032595256676138722104541686206407311446543195304873220732305316736277642002013199970348915364
[ [ 9.38535213470459, 0, 0 ], [ 0.029515866190195084, 10.33790111541748, 0 ], [ -0.052201226353645325, 0.06316487491130829, 9.635741233825684 ] ]
[ [ 1.3209799528121948, 2.7454700469970703, 1.1731300354003906 ], [ 1.2195700407028198, 2.8267500400543213, 6.000860214233398 ], [ 1.2729400396347046, 8.058159828186035, 1.1618499755859375 ], [ 1.2429399490356445, 8.079710006713867, 6.045670032501221 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.000_set.000_1087" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4957601916046501376586260
495760191604650137658626003885793467654280913705463767873313039373528158963893572976943756248681865646463563902584095849783534421915877133729268606482533
2025-04-16T16:04:57
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-926.691833
[ [ -7.074130058288574, -2.108767032623291, -0.6010379791259766 ], [ -2.9785470962524414, -1.4855749607086182, 1.7635259628295898 ], [ -4.8469438552856445, -1.1596369743347168, 0.8829709887504578 ], [ -3.6665380001068115, -1.4010000228881836, 2.1809968948364...
[ [ -0.008723204024136066, 16.271434783935547, -5.468193054199219 ], [ 16.271434783935547, 0.888511061668396, 12.343994140625 ], [ -5.468193054199219, 12.343994140625, -13.329649925231934 ] ]
true
null
null
null
null
null
8.813003
3.20964
null
CO_4503596672344694657669129
4503596672344694657669129354979527653335428206856199702614208380112252974245676085570116004137254418188852526990456643462042773902777107128435246820665899
8203507607826143750099863354064576167618780443220627661632032067653027021749684113095577898596023741391928230476280517954545516341742678873920862973824321
[ [ 10.443646430969238, 0, 0 ], [ -0.4187171757221222, 10.538005828857422, 0 ], [ 0.6856650114059448, -0.10080160200595856, 10.817021369934082 ] ]
[ [ 9.985360145568848, 10.392359733581543, 0.602940022945404 ], [ 10.690879821777344, -0.03685000166296959, 5.273789882659912 ], [ -0.10366000235080719, 5.3842902183532715, 0.2588300108909607 ], [ 0.51910001039505, 5.1690897941589355, 5.473499774932861 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_3374" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4969064223951250173191736
4969064223951250173191736363409457612575140317676917790395262976571459054837635146369210895883462749274581095546894449077527539186009591917787099739022987
2025-04-16T20:43:06
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-928.553345
[ [ -1.306602954864502, -4.1738739013671875, -2.2258830070495605 ], [ -2.044572114944458, 1.7605750560760498, -1.3867690563201904 ], [ -4.472536087036133, 1.8666000366210938, 0.9964029788970947 ], [ -2.6933400630950928, 2.7154669761657715, -1.804049015045166...
[ [ 200.17027282714844, 22.21004295349121, -18.556591033935547 ], [ 22.21004295349121, 245.102783203125, -11.795692443847656 ], [ -18.556591033935547, -11.795692443847656, 198.0950469970703 ] ]
true
null
null
null
null
null
10.085737
3.745715
null
CO_1019073736190429893482218
10190737361904298934822187924423277921447059354106772251013856978561230120167144244743450170213503881218757664438415626814436203587895145031063388736462559
10313865137956308206757383446382643646306047495472293379990814940968057152266520918527497448573662630325869936735165435689105540312551016622262670074403674
[ [ 9.83142375946045, 0, 0 ], [ -0.26644495129585266, 10.284132957458496, 0 ], [ -0.03162547945976257, 0.12859134376049042, 9.547708511352539 ] ]
[ [ 2.3102400302886963, 2.6021299362182617, 4.724140167236328 ], [ 2.1367499828338623, 2.4915099143981934, 0.04495999962091446 ], [ 2.237299919128418, 7.8393402099609375, 4.63808012008667 ], [ 1.8727500438690186, 7.449490070343018, 0.24212999641895294 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.006_set.000_3800" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4969056421104404059895197
4969056421104404059895197076207502406295147577033779452612670826199357278905338873015721325127557382517663933579783902903892546652227436899691536777281773
2025-04-16T21:43:25
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-921.400452
[ [ 0.24744300544261932, -1.732069969177246, 0.7665159702301025 ], [ 0.725845992565155, -0.040157999843358994, -1.1122000217437744 ], [ 0.07515999674797058, -1.5444279909133911, 1.124891996383667 ], [ -5.376285076141357, 7.352694034576416, -7.271100997924805...
[ [ -41.78599548339844, -7.379875183105469, 13.45179557800293 ], [ -7.379875183105469, -47.90956497192383, 5.502070426940918 ], [ 13.45179557800293, 5.502070426940918, -37.51409149169922 ] ]
true
null
null
null
null
null
11.654847
3.014265
null
CO_6948269947863234028735226
6948269947863234028735226952979349322652110247878674177783873730003281520342245060617939753251240194320115116274908170076186914977421751626373124953375002
13344162193857556072109971640455611416941100745670427776248702198339109302168435467622375130596048204199132309532656734651449853896469305447419079900068650
[ [ 10.783783912658691, 0, 0 ], [ 0.7647685408592224, 10.64280891418457, 0 ], [ 0.9401692748069763, 0.2485077828168869, 11.067438125610352 ] ]
[ [ 3.73157000541687, 5.740200042724609, 2.0668399333953857 ], [ 3.976680040359497, 5.507339954376221, 7.7930498123168945 ], [ 3.300339937210083, 0.43415001034736633, 2.577310085296631 ], [ 4.170810222625732, 10.187820434570312, 8.170209884643555 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.005_set.000_3321" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4969635312230932483916612
4969635312230932483916612790969943400925307360068424037396535513197790847379410919012897669380813618352966254210968291600198919039164529013419901705847480
2025-04-16T21:51:46
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-935.251892
[ [ 0.6857050061225891, -0.019276000559329987, -0.9987090229988098 ], [ -4.690975189208984, -3.3523080348968506, -0.4954589903354645 ], [ 2.478955030441284, 1.524196982383728, -5.2213640213012695 ], [ 0.6755409836769104, -5.366856098175049, -1.51945102214813...
[ [ 178.48904418945312, -4.171583652496338, -14.396401405334473 ], [ -4.171583652496338, 246.50062561035156, 0.8706530928611755 ], [ -14.396401405334473, 0.8706530928611755, 166.22109985351562 ] ]
true
null
null
null
null
null
9.164474
3.34043
null
CO_1092320857877913009319743
10923208578779130093197430572764584414224251530720019182454207826240434367790559080736745534745135983196095613355812741214051727173465245390214550672433210
5327125224338803431442286494784812105885524400349680454462276160482851007916455362956026663770607804816621702467139098213977999030562171311330903744460179
[ [ 10.034270286560059, 0, 0 ], [ -0.030451014637947083, 9.683830261230469, 0 ], [ -0.07692111283540726, -0.11363726109266281, 10.177478790283203 ] ]
[ [ 9.883760452270508, 9.57705020904541, 0.2644999921321869 ], [ 0.0744599997997284, 0.014390000142157078, 5.2009100914001465 ], [ 9.969639778137207, 4.695710182189941, 0.12571999430656433 ], [ -0.021849999204277992, 4.8678297996521, 5.292749881744385 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.003_set.000_2532" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4969956631010431869332620
4969956631010431869332620377330008463000364090538402661165737109370193274434540890307258504048508412902289372380487275385380837770448597817496256415018057
2025-04-16T18:03:02
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-950.902588
[ [ 1.672536015510559, 2.7660670280456543, -2.311903953552246 ], [ -1.2432680130004883, 0.6972709894180298, 1.9138209819793701 ], [ 0.4976550042629242, -0.5195099711418152, 2.3492870330810547 ], [ 1.3366119861602783, -0.7600110173225403, -0.6758319735527039 ...
[ [ -18.878015518188477, -11.42698860168457, 16.50187110900879 ], [ -11.42698860168457, -6.492308616638184, -3.3600571155548096 ], [ 16.50187110900879, -3.3600571155548096, 46.69121551513672 ] ]
true
null
null
null
null
null
9.256268
2.479906
null
CO_8070423153926966275282010
8070423153926966275282010966172120232041439967219504497859523855063925964938974920610057119091092094857394007928644598665318998341657734323737619162990185
4554926596085832164361625955138127433874293300381034361675777073452938268032600117743135302584814438398312746124722541635468525723290064600404369934303114
[ [ 10.439352035522461, 0, 0 ], [ 0.08476270735263824, 10.529189109802246, 0 ], [ -0.2731662094593048, -0.04405863955616951, 10.567850112915039 ] ]
[ [ 10.22704029083252, 10.188570022583008, 10.215239524841309 ], [ 0.15285000205039978, 10.276069641113281, 4.737730026245117 ], [ 10.024689674377441, 5.10929012298584, 9.870869636535645 ], [ 10.049860000610352, 4.9405198097229, 4.794340133666992 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.003_set.000_2379" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4969362881106334167862570
4969362881106334167862570152525641437747008569135084533221239555227068126609794088152118330093071669742303596053131364569580202442169759980230408752147350
2025-04-16T18:07:18
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-923.71228
[ [ -2.39170503616333, 4.759768962860107, -0.9185879826545715 ], [ -2.531614065170288, -1.2217509746551514, 1.1368110179901123 ], [ 0.5859959721565247, 1.1649550199508667, -0.9311100244522095 ], [ 2.1251959800720215, -1.348052978515625, -1.6696850061416626 ...
[ [ 266.53936767578125, -0.13136616349220276, 8.149340629577637 ], [ -0.13136616349220276, 245.56369018554688, 1.0364688634872437 ], [ 8.149340629577637, 1.0364688634872437, 224.26776123046875 ] ]
true
null
null
null
null
null
10.397618
3.770056
null
CO_3537868577093834455932286
353786857709383445593228651215853746236748935984631831099401194735621849756811456823833563106192150406234407746524612600599413453666213702122359567093219
12081413804324827927371654003017513930696517416847183263809366236406254009255551808007643773448880468789995904913300825475015404807336030356502521021158349
[ [ 9.274433135986328, 0, 0 ], [ 0.06753020733594894, 10.405057907104492, 0 ], [ -0.11574677377939224, 0.04218743368983269, 9.847535133361816 ] ]
[ [ 1.4993599653244019, 2.7872700691223145, 1.1959400177001953 ], [ 1.5836700201034546, 3.0041399002075195, 6.183760166168213 ], [ 1.2093000411987305, 7.827670097351074, 1.2262799739837646 ], [ 1.2392799854278564, 7.978829860687256, 6.1872100830078125 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.004_set.000_3571" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4959475482106721583708820
4959475482106721583708820665421253665654748430326468190465097930637353658306832128894275593737275136956557899989586122908055920198152298077933395073175993
2025-04-16T18:30:26
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-936.853882
[ [ 0.14322300255298615, -2.1592369079589844, 0.8658559918403625 ], [ -1.5908269882202148, -1.0566619634628296, -0.5424749851226807 ], [ 2.4869470596313477, 2.734334945678711, 5.099595069885254 ], [ 0.15685200691223145, -0.06300000101327896, -0.1128560006618...
[ [ 137.4818572998047, -2.447183609008789, 11.67795181274414 ], [ -2.447183609008789, 127.39051055908203, 16.781476974487305 ], [ 11.67795181274414, 16.781476974487305, 128.63490295410156 ] ]
true
null
null
null
null
null
8.338094
3.253825
null
CO_1315996423915375234745761
1315996423915375234745761651748444883918330196281936026922852407596590372567353001349023065003417519881605888207411688756515253659284783759073514012031935
591576140508464455291587201106271456900336938494817594933032543331358913713839635742612801749784221003268726291014136929868853101535405281280199246985162
[ [ 9.751276969909668, 0, 0 ], [ -0.024565035477280617, 10.493898391723633, 0 ], [ -0.1147841289639473, -0.2797905206680298, 9.974711418151855 ] ]
[ [ 2.0282199382781982, 2.6268599033355713, 4.851250171661377 ], [ 2.0794999599456787, 2.3613100051879883, 9.835160255432129 ], [ 2.2600300312042236, 7.611800193786621, 4.5391998291015625 ], [ 2.2776501178741455, 7.591599941253662, 9.809749603271484 ], [...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.001_set.000_479" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4959255489768313640313549
4959255489768313640313549369146511820107986946264120806500298135623214117234827764424012010102506429521032788716183272523325917360574359304147664794104545
2025-04-16T15:46:01
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-934.609985
[ [ 1.972681999206543, 2.0148708820343018, 1.2520220279693604 ], [ 1.8485239744186401, -0.5722299814224243, -0.789326012134552 ], [ 1.7509779930114746, -0.732088029384613, -5.503232002258301 ], [ 0.5619279742240906, 2.483164072036743, -5.628281116485596 ],...
[ [ -12.35216999053955, 16.067270278930664, 5.899266242980957 ], [ 16.067270278930664, -7.451533794403076, -16.843212127685547 ], [ 5.899266242980957, -16.843212127685547, 27.346946716308594 ] ]
true
null
null
null
null
null
8.492263
3.08519
null
CO_3733104246124123976916425
3733104246124123976916425692808546088327068764718295732062397554207483223496683391648254837548613517765259009873587665099371516625096537635819701037604111
8325377547717519322412826787177180175570955408627265859868130283808347811187854206286284662242486403338414685459192213723436755251673559175765981636667750
[ [ 11.191057205200195, 0, 0 ], [ -0.35783571004867554, 10.438515663146973, 0 ], [ 0.903256893157959, 0.3546665906906128, 10.309873580932617 ] ]
[ [ 2.6286399364471436, 5.378399848937988, 2.1511199474334717 ], [ 3.0564301013946533, 5.697969913482666, 7.432069778442383 ], [ 2.5009799003601074, 0.18894000351428986, 2.6070799827575684 ], [ 2.961590051651001, 10.674519538879395, 7.520199775695801 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_928" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4959184889844902722017479
4959184889844902722017479833758177746006917616413157066372300454340104355970709326489887345230383733768463654174720629393427767863763668100985485765623548
2025-04-16T20:58:52
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-943.378784
[ [ 1.9843709468841553, -0.3823370039463043, 2.2012689113616943 ], [ -1.4583070278167725, -0.21078699827194214, -2.8330891132354736 ], [ 0.5615460276603699, 1.7800090312957764, 0.4086489975452423 ], [ 3.0035369396209717, -3.3737881183624268, -4.0527381896972...
[ [ -11.426390647888184, 4.891000270843506, -16.564483642578125 ], [ 4.891000270843506, -20.232465744018555, -5.596221446990967 ], [ -16.564483642578125, -5.596221446990967, -2.824064254760742 ] ]
true
null
null
null
null
null
7.12127
2.655171
null
CO_4296915996809592017591734
4296915996809592017591734985446324607840969957245587449151179985347702038132744834523581514040158454440876318169413821215257285492033631345788205672049463
13115037866024288514703981141628607875183103705457019750557030428180249097079771494038299699955750593354594063922742200939295887477269367946510599149270691
[ [ 10.389976501464844, 0, 0 ], [ 0.03981291130185127, 10.687068939208984, 0 ], [ -1.495548129081726, 0.1550855040550232, 10.643328666687012 ] ]
[ [ 1.1070200204849243, 2.7861499786376953, 1.0069899559020996 ], [ 0.3669799864292145, 2.9778199195861816, 6.478059768676758 ], [ 1.2524499893188477, 8.278470039367676, 1.1494699716567993 ], [ 0.2874000072479248, 8.545539855957031, 6.587790012359619 ], ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.000_set.000_398" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4959877763054648443251181
4959877763054648443251181657543614973864601935559379355115996908723954891671060521355033470260614428817367169311679086798257161840399193726474827515821568
2025-04-16T21:27:46
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-952.548584
[ [ 1.6820670366287231, -0.7756890058517456, 0.9827399849891663 ], [ 1.579483985900879, 2.568026065826416, -0.6400750279426575 ], [ 2.128972053527832, -1.023177981376648, -0.6421440243721008 ], [ 1.1721309423446655, -1.1795380115509033, -1.2772740125656128 ...
[ [ 120.52348327636719, 18.89891242980957, -7.541846752166748 ], [ 18.89891242980957, 145.0205535888672, 3.346695899963379 ], [ -7.541846752166748, 3.346695899963379, 131.96192932128906 ] ]
true
null
null
null
null
null
5.884881
2.523528
null
CO_1324418953743163364371536
13244189537431633643715367794141431381142001807090324022309490818407189165116076278995728930250106441415082592629979018581844484581973327443436902463933063
5824413198564187190519202998619740676773448781371691086513754944027064705132995251313964155810644349667783873759721549074470279385202838385238424235896539
[ [ 9.92547607421875, 0, 0 ], [ -0.2412656843662262, 10.238757133483887, 0 ], [ 0.10509590804576874, 0.03615209832787514, 9.878255844116211 ] ]
[ [ 2.2029500007629395, 2.5832700729370117, 4.8572998046875 ], [ 2.3156700134277344, 2.57532000541687, 9.808219909667969 ], [ 2.1666600704193115, 7.759729862213135, 4.966639995574951 ], [ 2.1082398891448975, 7.725520133972168, 0.051010001450777054 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.008_set.000_407" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4963591808442470451619827
4963591808442470451619827798231211903851691431291273647317367558331571021360618312253330642761087188506698944376333330521507917923509822705477042731661765
2025-04-16T17:47:42
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-909.429993
[ [ -0.6209059953689575, 3.2537848949432373, 0.8082050085067749 ], [ -2.7140979766845703, -5.179541110992432, -0.5293930172920227 ], [ -1.7665280103683472, -1.118219017982483, 1.0246100425720215 ], [ -1.5014410018920898, 0.42839500308036804, -0.2676720023155...
[ [ 0.03402947634458542, 15.68049430847168, 5.270874977111816 ], [ 15.68049430847168, 10.09088134765625, -10.086512565612793 ], [ 5.270874977111816, -10.086512565612793, -3.4149365425109863 ] ]
true
null
null
null
null
null
7.543684
3.006188
null
CO_1002465087343383359857321
10024650873433833598573217978050419776996275513859640534398938685262930986514277250780708246514721031064593699376192849625587477590898750650632286399274595
2513033577223323095484086111057199847401579569496128762540592354718732395302572686302683046818243815465036594833586993266134408875824929859944576914933792
[ [ 11.285177230834961, 0, 0 ], [ -0.08008267730474472, 11.698568344116211, 0 ], [ -3.394880771636963, -6.171428680419922, 10.497604370117188 ] ]
[ [ -0.01882000081241131, 0.24932000041007996, 0.1009100005030632 ], [ 9.339799880981445, 6.69025993347168, 4.568649768829346 ], [ 7.183929920196533, -2.1221799850463867, 10.21774959564209 ], [ -0.21331000328063965, 2.5445098876953125, 6.557990074157715 ],...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_3379" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4963665306612595315929220
4963665306612595315929220117360512766971951946842434510834967498034407545910822692585895737949439149927014793710335700247401020866696955131008534499692197
2025-04-16T16:23:19
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-920.919495
[ [ 0.5187119841575623, -1.8552279472351074, -3.4214000701904297 ], [ 0.693539023399353, -1.1493220329284668, 1.3215670585632324 ], [ -1.3509190082550049, -6.575636863708496, 1.771780014038086 ], [ 3.6556570529937744, -0.43961501121520996, 4.551846981048584 ...
[ [ 207.57920837402344, 5.8536458015441895, -0.06659315526485443 ], [ 5.8536458015441895, 215.84576416015625, -0.9933323264122009 ], [ -0.06659315526485443, -0.9933323264122009, 184.2487030029297 ] ]
true
null
null
null
null
null
11.189082
4.095822
null
CO_4494035516505095874645680
4494035516505095874645680181553343150066453909720345736615469814442174091618573821427812873325537659356919956087856661093285664031591361185911129002631532
5220573736801207909898417285921531012133127022050496664315802023174914878779008138834409043943218126252442904275448128792526893277599246669895608433115552
[ [ 9.957901000976562, 0, 0 ], [ 0.33998745679855347, 9.90475082397461, 0 ], [ 0.15578463673591614, 0.11889331787824631, 10.145886421203613 ] ]
[ [ 2.7392799854278564, 2.6172800064086914, 5.161300182342529 ], [ 2.2648398876190186, 2.1673200130462646, 10.129480361938477 ], [ 2.6724700927734375, 7.430359840393066, 4.96845006942749 ], [ 2.6110498905181885, 7.29902982711792, 0.10852999985218048 ], [...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.002_set.000_1253" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4963049442735644740170940
4963049442735644740170940299210511381113497039021450503193047222450559330498165623834700589747905265485417904489413426134957465815687960917619684810127123
2025-04-17T17:45:49
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-915.490356
[ [ -2.4560139179229736, 1.514976978302002, 1.6347440481185913 ], [ 1.4075239896774292, -1.5408610105514526, 0.8795549869537354 ], [ -0.3172700107097626, 3.778381109237671, -0.0926939994096756 ], [ -4.678232192993164, 1.595216989517212, -2.4356770515441895 ...
[ [ 254.08389282226562, -19.738901138305664, -34.39745330810547 ], [ -19.738901138305664, 253.6227264404297, 32.680145263671875 ], [ -34.39745330810547, 32.680145263671875, 251.35240173339844 ] ]
true
null
null
null
null
null
10.557297
4.143716
null
CO_5271739699941257352433862
5271739699941257352433862361174352460260544701906648688228311778908197859552678975682933963910488295314570249250975154870757396340601974123173554482512595
1405270713294069478807664823952075134706860802995368235092669056722272405085221316159551879732675725698245761227119140381239892998837075446066739790037898
[ [ 9.577150344848633, 0, 0 ], [ 0.14537304639816284, 10.012070655822754, 0 ], [ 0.2732328772544861, -0.25159528851509094, 10.017500877380371 ] ]
[ [ 2.87650990486145, 4.76878023147583, 2.046760082244873 ], [ 2.84443998336792, 5.003359794616699, 7.2451701164245605 ], [ 2.542069911956787, 9.827500343322754, 2.478179931640625 ], [ 3.2514700889587402, 9.802980422973633, 7.32673978805542 ], [ 0.19...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.005_set.000_3056" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4963234956829817450490739
4963234956829817450490739813337275733968896597996413092947765292409341542339344785145273494177280445361150699179805419607909134815233421445941398478126531
2025-04-16T21:37:17
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-913.337036
[ [ -1.222612977027893, -5.515047073364258, 0.11279100179672241 ], [ 1.7999249696731567, -0.934319019317627, -2.16388201713562 ], [ -1.6657480001449585, 1.4652800559997559, 1.1125290393829346 ], [ 1.8912739753723145, -0.9624990224838257, -3.580820083618164 ...
[ [ 218.15965270996094, 10.8499174118042, -3.154197931289673 ], [ 10.8499174118042, 195.35736083984375, -14.099438667297363 ], [ -3.154197931289673, -14.099438667297363, 192.02450561523438 ] ]
true
null
null
null
null
null
9.568572
4.170063
null
CO_5000417169968923039394997
5000417169968923039394997252412207790573556636372699627602582970099377061228637089282770388098949019864640657270364961876767167634618776297392144556731687
2120806248025397810123183052715755906692581626252862175757292486462336301459237031709562615105000118010074577127578586706960902946931656460957522444277862
[ [ 9.928561210632324, 0, 0 ], [ 0, 9.928561210632324, 0 ], [ 0, 0, 10.089940071105957 ] ]
[ [ 9.910260200500488, 0.36217001080513, 10.04734992980957 ], [ 0.1913599967956543, 9.883390426635742, 5.200819969177246 ], [ 0.34964001178741455, 4.917029857635498, 0.018610000610351562 ], [ 9.80303955078125, 5.307350158691406, 5.1962199211120605 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_2513" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4963330432019109233225062
496333043201910923322506260140150899992418453533278271874224151042854361486012481402029939636074413426746647684848106760844557046154149002065522561685562
2025-04-16T21:56:50
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-919.08905
[ [ -2.892956018447876, 0.596572995185852, 0.4127520024776459 ], [ -2.6155829429626465, -1.5549490451812744, -2.136590003967285 ], [ 1.4059629440307617, 4.0560832023620605, -1.8364779949188232 ], [ -1.0337059497833252, -0.48700299859046936, 4.953361988067627...
[ [ 256.76214599609375, 16.325475692749023, 32.49455261230469 ], [ 16.325475692749023, 209.84019470214844, -9.282692909240723 ], [ 32.49455261230469, -9.282692909240723, 229.03431701660156 ] ]
true
null
null
null
null
null
9.550884
3.881174
null
CO_8721652544764478498284611
8721652544764478498284611829832858797992954093410100421259795775505568459454587955873079105272218257603529543980349176174465648411305216285448287557723913
13064164223654333907689826068744267393041214745883606188495218344271042542794434138383328362033694461225419006998190810042623452382789239882083634119687507
[ [ 9.681057929992676, 0, 0 ], [ 0.054657626897096634, 10.124543190002441, 0 ], [ -0.30234622955322266, 0.11160013824701309, 9.982034683227539 ] ]
[ [ 2.3705899715423584, 4.666100025177002, 2.097090005874634 ], [ 2.5873899459838867, 5.129960060119629, 7.675950050354004 ], [ 2.19881010055542, 10.099900245666504, 2.5936999320983887 ], [ 2.630549907684326, 0.3671500086784363, 6.616310119628906 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.005_set.000_3657" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4963893321933544028602495
4963893321933544028602495857194734900595780535245432773202795730736756619653427881132154769198569029169484985419700772284823289250107729719349791626720724
2025-04-16T20:56:38
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-929.907227
[ [ 0.691735029220581, 2.150418996810913, -1.3040690422058105 ], [ -0.6276080012321472, -3.427220106124878, 1.9750579595565796 ], [ -2.295262098312378, 2.027980089187622, -2.2371790409088135 ], [ -0.41404199600219727, 3.5321269035339355, 1.0386029481887817 ...
[ [ -15.858392715454102, -4.148494243621826, -5.782186508178711 ], [ -4.148494243621826, -48.74359130859375, -5.464965343475342 ], [ -5.782186508178711, -5.464965343475342, -50.67438507080078 ] ]
true
null
null
null
null
null
9.446811
2.809123
null
CO_1061557852189947726676142
10615578521899477266761427186617524452969963798599301285888990765362584753266991964669372376384017692985147861556139344613174320663330576471569878790825202
7962245702549034475185591371784632860089478255618898402023276878124198936975715622475159775199268853762709718562859381460361874605578227743496136800184323
[ [ 10.326395988464355, 0, 0 ], [ 0.15674597024917603, 10.795342445373535, 0 ], [ 0.29460862278938293, -0.2712782621383667, 10.801196098327637 ] ]
[ [ 2.924690008163452, 5.613920211791992, 2.933120012283325 ], [ 2.9924099445343018, 5.305300235748291, 7.89015007019043 ], [ 3.1623001098632812, 10.539310455322266, 2.5956900119781494 ], [ 3.192660093307495, 10.330289840698242, 7.866340160369873 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.007_set.000_628" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4968089598982227368967754
4968089598982227368967754766668249738083656552157342726517097149141694683427440507865889851765869958968886613973280177407850281462614406765899723474439357
2025-04-16T20:03:53
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-926.458313
[ [ -3.144105911254883, 1.8648929595947266, -3.7134931087493896 ], [ 1.5985159873962402, -0.287665992975235, -1.8467170000076294 ], [ 2.9925010204315186, -1.3200030326843262, -2.1524360179901123 ], [ 0.19179299473762512, -0.11042500287294388, 0.7265409827232...
[ [ 231.23236083984375, 8.850379943847656, 0.6345168948173523 ], [ 8.850379943847656, 245.15200805664062, 7.331145286560059 ], [ 0.6345168948173523, 7.331145286560059, 199.5818328857422 ] ]
true
null
null
null
null
null
10.359417
3.680756
null
CO_1043255981096947630793225
10432559810969476307932256781427154033492556427562363685872129504136754572360970665078557742918963184072196370389519649452329981620203945209201528618515775
7852983461180330930936733838969415692539552383888154060039553604728360011742941099847010519702921258294938777575798153649220759859297788446508512393932214
[ [ 9.821070671081543, 0, 0 ], [ -0.11535989493131638, 10.057598114013672, 0 ], [ -0.0566239170730114, -0.2010534107685089, 9.717975616455078 ] ]
[ [ 2.4077699184417725, 2.3385300636291504, 5.151249885559082 ], [ 2.0480399131774902, 2.440840005874634, 0.15907999873161316 ], [ 2.2104101181030273, 7.4476799964904785, 4.794469833374023 ], [ 2.040560007095337, 7.344590187072754, 9.492199897766113 ], [...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.002_set.000_2026" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4968813573562446289805068
4968813573562446289805068610393912495074742105173203197402579149376263757556337956975925661754742146403113900372176197538937230991174499067811587573532626
2025-04-16T21:43:16
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-957.606995
[ [ 1.1845320463180542, -0.08671600371599197, -0.09916800260543823 ], [ -0.639378011226654, 0.7646840214729309, 0.25822699069976807 ], [ -1.5938390493392944, -0.8765509724617004, 0.6079990267753601 ], [ 0.22888000309467316, -1.9966059923171997, -0.2461259961...
[ [ 6.56587553024292, -8.854654312133789, 5.728172302246094 ], [ -8.854654312133789, -14.420421600341797, 14.428484916687012 ], [ 5.728172302246094, 14.428484916687012, 8.381054878234863 ] ]
true
null
null
null
null
null
6.168839
2.03133
null
CO_8101215461310289038550438
8101215461310289038550438762999293537366082964812226871384495243235715216000283553759165491673981009330499433386093942168644389858954601434948148413216156
3591838596966926665601603983762194598891243619548241726199043232849685617586685752562536763261726421970703677013709321569076760364622315515874397671658080
[ [ 10.361608505249023, 0, 0 ], [ -0.12188349664211273, 10.444864273071289, 0 ], [ -1.650320053100586, -0.31610867381095886, 10.687451362609863 ] ]
[ [ 1.1421300172805786, 2.75711989402771, 0.9484500288963318 ], [ 0.506089985370636, 2.5083398818969727, 6.418240070343018 ], [ 1.259469985961914, 8.07880973815918, 1.0081499814987183 ], [ 0.4440799951553345, 7.946670055389404, 6.374629974365234 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.004_set.000_383" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4965473893335421900608670
4965473893335421900608670389586187226269445155324298437976015438237746617195478182835969214418393864774578347221688866345962044363259899196092742571053389
2025-04-16T16:28:49
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-910.373352
[ [ -0.3040800094604492, 0.9853479862213135, -0.2753799855709076 ], [ -1.510274052619934, 7.0041022300720215, 0.7146369814872742 ], [ -0.1339160054922104, -0.3032900094985962, 1.451051950454712 ], [ -0.9761670231819153, -0.4926829934120178, -0.46858298778533...
[ [ -42.33660125732422, -4.3455023765563965, -19.19550895690918 ], [ -4.3455023765563965, 18.787015914916992, -8.880874633789062 ], [ -19.19550895690918, -8.880874633789062, -20.770999908447266 ] ]
true
null
null
null
null
null
10.488147
3.025594
null
CO_3550007648940607414984829
3550007648940607414984829591378926804049144933094745802305207908800215827759743564523153795861233152635983940733083965472721520599490051410592714806461115
5553273458241886972528003996960622481293205078047545478047209663567066053609433397339210916756076213102089151168613418869542221299019243590265512791454896
[ [ 10.73775863647461, 0, 0 ], [ 0.10894462466239929, 11.3514986038208, 0 ], [ -2.1922826766967773, 0.16852933168411255, 11.339646339416504 ] ]
[ [ 9.674409866333008, 10.51753044128418, 3.747689962387085 ], [ 7.142330169677734, 9.318900108337402, 1.8815399408340454 ], [ 1.8151299953460693, 11.344229698181152, 6.270619869232178 ], [ 2.7911899089813232, 5.847390174865723, 3.065030097961426 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.004_set.000_2562" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}
PO_4965469248601588018624231
4965469248601588018624231090027296986320105539671482572073223560528831872539280021108192782998901265462283913071043199826008001172212299889340830297379835
2025-04-16T15:14:05
DS_qgi1kbtdzwmm_0
1
VASP
DFT-PBE
-943.824585
[ [ 3.1500840187072754, -1.9457060098648071, -3.3884780406951904 ], [ -0.1243010014295578, -1.0901260375976562, 0.6709179878234863 ], [ 3.0369350910186768, -5.2713518142700195, -6.374549865722656 ], [ -0.5737730264663696, 0.1480640023946762, 3.68870091438293...
[ [ 63.282711029052734, -16.754684448242188, 11.144061088562012 ], [ -16.754684448242188, 25.840410232543945, 6.557899475097656 ], [ 11.144061088562012, 6.557899475097656, -1.0061475038528442 ] ]
true
null
null
null
null
null
8.811641
2.796481
null
CO_1149960529195475106729045
11499605291954751067290459086340280306252027265823082792601399760658853135971144538908993544634420316655873637079879471295482271839520645161352136374906749
8100343180879161280273148849496392197769277277864278647966327969096567755353569526062504030153279497541726579006081467157961152900712938482916407302374439
[ [ 10.079931259155273, 0, 0 ], [ 0.1452741026878357, 10.526410102844238, 0 ], [ -0.18908928334712982, -0.06319866329431534, 10.455784797668457 ] ]
[ [ 2.2502601146698, 2.4231700897216797, 5.418819904327393 ], [ 2.3273301124572754, 2.132080078125, 10.311050415039062 ], [ 2.3095500469207764, 8.012459754943848, 5.082890033721924 ], [ 2.2373600006103516, 7.4860100746154785, 10.243949890136719 ], [ ...
[ true, true, true ]
Hf32O64
HfO2
A2B
[ "Hf", "O" ]
[ 0.3333333333333333, 0.6666666666666666 ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, ...
96
2
0
[ 0, 0, 0 ]
[ "sys.003_set.000_532" ]
null
data/MD/6415/MD_6206330277285791203846415.json
null
null
null
{"input": {"encut": {"value": 600, "units": "eV"}}, "k-point": "2 x 2 x 2", "hash": "6206330277285791203846415246770068132175496270059051527097048057674614626525613994954917999219692300919839515752547920892815412826688814749661303848466281", "id": "MD_6206330277285791203846415"}