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_1000907598754255445668550
10009075987542554456685503349766618722452233755427359784334639302407344531851155424627260197377542546501405702756504195649023587601728592301422367487438528
2025-04-16T21:29:37
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.837846
[ [ -0.38193131, -0.38121861, 0.34247997 ], [ 0.26026073, -0.62661504, -0.48281918 ], [ 1.3377307, 0.40641156, -0.18012982 ], [ 1.30547914, 0.59873723, 0.639278 ], [ -0.23539147, 1.64024086, -0.38876341 ], [ -0.08487064, -1.0218665, -0.08727977 ], [ 0.16669942, 0.02602761, -1.64645722 ], [ -0.25284252, -0.34306218, 1.1357463 ], [ -0.50224101, -1.43486004, -0.27111619 ], [ -0.23385822, -0.84912701, -0.18292622 ], [ -0.57769099, -0.19981686, -0.44742115 ], [ -0.47136973, 0.7117607, 1.02120378 ], [ -0.64349788, 0.30911128, -1.47102557 ], [ -0.96609244, 0.22598088, 0.83694754 ], [ -0.06156227, -0.4612177, 0.2114438 ], [ 1.31396713, -0.03603435, 0.45774973 ], [ -0.15706028, -0.55870744, -0.02340842 ], [ 0.13272484, -1.50171708, -0.21048959 ], [ 0.17671182, 1.19067916, 0.45556574 ], [ -0.29980084, -0.63239101, 0.14434758 ], [ -0.75067764, 1.60148543, 0.88899579 ], [ -0.70111188, 0.78272354, 0.80370869 ], [ 1.22830272, 0.46315442, 1.018214 ], [ -0.47212903, 0.08040208, 0.75687648 ], [ 1.31486044, -0.29747921, -0.22687228 ], [ 1.14288531, 0.03530009, -1.73345728 ], [ 1.32423483, -0.71687531, -1.07481755 ], [ -0.07290961, 0.69101052, 0.46203323 ], [ 0.11386246, 0.08437787, -1.19410695 ], [ 0.08355474, 0.98244686, -0.50230306 ], [ 0.63391506, -0.59590207, -0.50500881 ], [ -0.11454133, -0.19297765, -0.67875185 ], [ -0.45931374, 0.03091151, 0.36645983 ], [ 0.42570778, 0.03150652, -0.50683984 ], [ 0.62537772, -0.22539626, 0.09121769 ], [ 0.456223, 0.31964514, -0.32631541 ], [ -0.41888781, -0.12136023, -0.53580013 ], [ -0.35688961, -0.9631656, -0.50128821 ], [ -1.13956576, 0.44944425, 0.40845661 ], [ 0.14388949, 0.24227787, -0.22730805 ], [ -1.06974115, 0.49579705, 0.17551287 ], [ -0.37519515, 0.2540799, 0.57754894 ], [ 0.05506938, 0.05779044, 0.29077987 ], [ -0.35133534, -0.40169063, -0.73490064 ], [ -0.50226535, -0.05063512, 0.46781736 ], [ -0.02321441, 0.42952299, 0.90557298 ], [ -0.21884639, -0.60340609, 0.36621732 ], [ 0.01950331, 0.41808143, 0.14714688 ], [ 0.04047753, 0.34586448, 0.29992711 ], [ -0.1737899, -0.74259725, -0.92535444 ], [ -1.07608353, 0.24362907, -0.07394019 ], [ -0.07944525, 0.1402954, 0.07048065 ], [ 0.36913405, -0.15316947, 0.36728995 ], [ 0.51061103, 0.57460653, -0.10396593 ], [ -0.25991775, -0.06402149, -0.23101137 ], [ -0.20049694, 0.22573377, 0.50263674 ], [ -0.42020184, 0.03886177, -0.74339923 ], [ -0.57881423, -0.27710535, 0.1072533 ], [ 0.92669928, -0.70857147, 0.28271868 ], [ -1.04027284, 0.25416615, 0.51529902 ], [ 0.08912191, -0.26906271, 0.00191384 ], [ 0.11386855, -0.35107255, 0.50457036 ], [ 0.79817422, -0.27071414, 0.83895675 ], [ -0.16343304, -0.26836571, -1.07522693 ], [ 0.27949574, 0.09296475, 0.46815192 ], [ -0.02275404, -0.32723557, 0.66954522 ], [ 0.27531485, 0.15307135, 0.26227496 ], [ 0.83654789, 0.09097673, -1.01923667 ], [ -0.10478695, 1.17638255, 0.31423627 ], [ -0.22602082, 0.01045023, -0.39096906 ], [ 0.25500918, 0.53608964, -0.22791014 ], [ -0.20560913, 0.30062506, 0.02228734 ], [ -0.67190133, -0.84130008, 0.53413451 ], [ 0.58322336, -0.20234428, -0.25546757 ], [ 0.13671964, -0.27504859, -0.15537268 ], [ -0.14005838, 0.61958503, 0.23909719 ], [ -0.46800022, -0.1582456, 0.23837661 ], [ 0.24585542, 0.07447116, 0.01924475 ], [ -0.46760812, -0.31108251, -0.33074142 ], [ 0.48041751, -0.06511256, 0.13729099 ], [ -0.6974572, -0.29004321, -0.0234862 ], [ -0.12646152, -0.08767626, 0.03170813 ], [ -0.18135928, -0.28846759, 0.49312732 ], [ -0.55990848, 0.07158589, 0.18853601 ], [ -0.34929338, -1.15073581, 0.39323168 ], [ -0.23993654, 0.08912326, 0.23095068 ], [ -0.06733315, 0.15009012, 0.68255287 ], [ -0.06164079, 0.17522122, 0.0772738 ], [ -0.53857935, -0.11761712, 0.15638795 ], [ -0.58449647, 0.21871687, -0.57221394 ], [ 0.03287361, -0.03420167, -0.57814056 ], [ 0.18421594, 1.35111254, 0.47490959 ], [ 0.55140863, 0.67681151, -0.17079777 ], [ 1.47775442, -0.51994386, -0.52243575 ], [ 0.63312274, -0.34938806, 0.06156217 ], [ 0.54335376, 0.26632157, -0.60374236 ] ]
[ [ 0.026446448774694292, -0.006508111143697448, 0.0035034403180825642 ], [ -0.006508111143697448, 0.025108631662539863, 0.0028026055939812155 ], [ 0.0035034403180825642, 0.0028026055939812155, 0.028278720742646354 ] ]
true
null
null
null
null
null
2.07661
0.902752
null
CO_6404907106255764482299613
6404907106255764482299613674645049780066596290100969300503984756858928882531695913997956540277143043557520239217032044274328343163635869660636732966446774
6818605964350796010205819163353564266445917485210880383587116758294243079929941847991242809765625517275751062109164695276369590358816898898421988174069988
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.0683002, 1.62471519, 8.69546554 ], [ 1.04049363, 10.42788216, 6.4617421 ], [ 1.84571372, 5.60402495, 4.17831264 ], [ 2.22238267, 7.02925688, 0.99673879 ], [ 10.93452327, 5.18863783, 10.29304612 ], [ 9.15550332, 8.72140466, 4.93434266 ], [ 7.58328791, 0.26188688, 7.83535015 ], [ 5.78277524, 2.64291193, 6.14979186 ], [ 9.73489555, 2.50652826, 0.25578682 ], [ 9.80233142, 0.76718498, 5.38451467 ], [ 1.42917394, 10.04461727, 9.7330451 ], [ 5.92832032, 6.44405769, 4.51409698 ], [ 4.61587679, 10.14954614, 6.01109969 ], [ 6.29358857, 2.83545244, 9.96629586 ], [ 5.19177702, 6.49613182, 9.48915849 ], [ 10.73759652, 5.82351484, 7.0765257 ], [ 7.29635026, 5.01156646, 1.24555137 ], [ 4.01842741, 1.06002589, 2.97302627 ], [ 8.38792589, 7.81130329, 8.19700154 ], [ 10.26944088, 6.27672985, 2.15987368 ], [ 2.5569476, 1.96444527, 5.79454438 ], [ 4.17678134, 9.52778513, 0.22847048 ], [ 0.50824095, 2.81241108, 3.30048316 ], [ 9.25676753, 10.54171821, 10.83808114 ], [ 2.60092099, 7.54050617, 6.97694665 ], [ 3.07612711, 1.24603469, 11.18319015 ], [ 2.74238675, 4.15772379, 8.63215907 ], [ 3.83051219, 4.24533861, 0.72990894 ], [ 7.26880801, 8.15072894, 0.4086696 ], [ 7.49129898, 10.90535874, 2.28085131 ], [ 3.32639089, 8.4870444, 3.77567433 ], [ 8.41255022, 3.80220349, 4.72439089 ], [ 0.937035, 5.24080894, 8.61423458 ], [ 7.6159433, 7.40197363, 5.08596593 ], [ 5.80898424, 0.24735413, 6.69023978 ], [ 10.54261041, 10.14358872, 5.61889895 ], [ 3.79322335, 8.25735395, 1.82463373 ], [ 0.10869707, 4.95801893, 3.28098137 ], [ 10.13082473, 2.32517025, 4.14003417 ], [ 3.49776191, 6.09074553, 8.19816645 ], [ 9.92944694, 7.5336502, 6.66508296 ], [ 8.16047575, 9.5983876, 7.18132518 ], [ 1.07377827, 6.32593659, 6.01778231 ], [ 8.33724043, 8.69183113, 10.08354901 ], [ 9.44895399, 1.10325255, 7.29082846 ], [ 1.47962069, 8.81741468, 7.95413675 ], [ 3.50239672, 6.08140873, 11.05849473 ], [ 2.91731638, 11.31400024, 6.42709804 ], [ 9.85870591, 4.61186239, 0.55105963 ], [ 1.83961253, 3.78614272, 5.02927501 ], [ 2.87412076, 3.32627579, 10.4562193 ], [ 4.94274749, 1.56842251, 10.4928457 ], [ 8.59600262, 0.7652815, 1.0584393 ], [ 5.69166741, 3.80408057, 0.95619871 ], [ 8.65478089, 9.50743804, 1.21389638 ], [ 11.01680277, 9.6956433, 10.54184691 ], [ 2.84743004, 5.13274089, 2.2833437 ], [ 2.29858874, 8.65999373, 11.0825903 ], [ 6.39699746, 4.46266568, 5.27762602 ], [ 10.21165417, 7.71390642, 3.52697335 ], [ 8.49217668, 10.60997286, 4.10276289 ], [ 1.34312849, 0.9732822, 10.08749656 ], [ 3.29545873, 10.7674756, 10.06473572 ], [ 9.79613483, 6.25894846, 9.04483502 ], [ 9.58885095, 4.62086893, 6.02956199 ], [ 8.50915945, 6.82825705, 1.30231593 ], [ 6.10911662, 9.64043723, 1.19162735 ], [ 6.03671932, 5.91342695, 2.70454174 ], [ 5.19921544, 8.35468068, 4.58115444 ], [ 2.17629417, 8.91459299, 5.48104381 ], [ 10.04025426, 0.981017, 10.24481962 ], [ 6.64985038, 6.22337299, 11.04392141 ], [ 4.30113212, 8.71368448, 7.21933254 ], [ 0.28015556, 11.00459563, 8.19847948 ], [ 5.13657537, 4.42075949, 9.56266961 ], [ 2.03955827, 1.46023617, 3.72822107 ], [ 1.54836659, 2.6990511, 7.74411825 ], [ 0.29449854, 6.44964645, 0.54349511 ], [ 3.57545238, 11.237048, 1.32295917 ], [ 5.9593003, 0.75890024, 2.6827711 ], [ 4.47114676, 1.99599614, 4.80917536 ], [ 6.71718644, 6.87347352, 8.21064901 ], [ 7.67141743, 11.30814059, 9.66699653 ], [ 3.66000879, 6.46117019, 4.83518053 ], [ 0.50955778, 1.13345838, 5.81818134 ], [ 1.67101408, 7.35841048, 2.9826232 ], [ 8.57588258, 4.55998245, 2.87006025 ], [ 10.76599902, 3.2727977, 9.83535434 ], [ 3.44016395, 2.42529821, 1.54824605 ], [ 7.88187755, 3.24619637, 11.20504678 ], [ 11.28742598, 2.36013505, 1.54636228 ], [ 3.83298815, 10.40565087, 3.96212158 ], [ 7.66812586, 2.00815898, 5.3572475 ], [ 5.12057397, 8.28918172, 10.40473215 ], [ 6.67016404, 2.32476034, 8.04684046 ], [ 3.93068548, 3.07010263, 7.16475832 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_4277" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1001075522463376732916496
10010755224633767329164960244109689230780512318703335098925046869033092738102593469958609225466752844912110193136237758927189786738257152506468270718544306
2025-04-16T17:54:49
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.596718
[ [ -0.18533435, -0.28119487, 0.05009406 ], [ 0.59531548, 0.23621048, 0.5350779 ], [ 0.11527706, 1.69903336, -0.95008123 ], [ 0.36594131, 0.87187853, -0.7634637 ], [ 0.51766372, -0.27151985, -1.3006576 ], [ 0.12384475, -0.28124894, -1.3425099 ], [ -0.45726962, -0.65005617, -0.00339314 ], [ 0.03317129, 0.55286753, 0.35711745 ], [ 0.04654954, 0.00237337, -0.22492076 ], [ 0.10747, -0.62312491, -0.68078728 ], [ 2.05712376, -0.10014806, 0.702088 ], [ -0.4097914, 0.59685166, 0.0642991 ], [ 0.51523037, 0.22536707, 0.77268904 ], [ -0.74261849, -0.68003692, -0.47886567 ], [ -0.80829931, -0.14389845, -0.81482598 ], [ -0.45901828, -0.54393302, 0.86612499 ], [ -1.40104671, -0.31047558, -0.09759171 ], [ -0.37155491, -0.48059352, -0.72461361 ], [ 1.24167018, 0.68886175, 0.16945106 ], [ 1.12980988, 0.47105596, 1.31340723 ], [ 0.39726675, 0.04369712, 0.41152415 ], [ -1.17930655, 0.58486606, -0.56514898 ], [ -0.75506939, 0.90925906, -0.62900207 ], [ 0.63772702, 0.43275167, -1.17359466 ], [ -0.14303319, -0.53172918, 1.17598657 ], [ 1.65567959, -0.09222564, 1.176112 ], [ 0.45955738, -0.49762086, 0.04208899 ], [ 0.44454732, -0.15240191, 0.36325216 ], [ -0.06432127, 1.09519078, -0.48689143 ], [ 0.97883706, -0.3863622, 0.83942324 ], [ 0.98470328, -0.34342257, -0.64256498 ], [ -0.2645883, -0.23074222, 1.65323973 ], [ 0.10488143, 0.43072985, -0.20030423 ], [ -0.34269095, -0.29864545, 0.29583431 ], [ 0.73911594, 0.40683156, 0.19259953 ], [ -0.32683121, 0.38218796, -0.0928713 ], [ -0.44407344, -0.446475, -0.28939821 ], [ 0.13282664, -0.08409574, -0.16441776 ], [ 0.39730636, 0.00391336, 0.0059287 ], [ -0.32428508, -0.78843456, -0.12344506 ], [ -0.0739061, 0.21509894, -0.42243843 ], [ -0.30673324, 0.28233795, -0.1419825 ], [ 0.23256398, -0.38533751, -0.55000322 ], [ -0.21373615, 0.25331934, 0.22341351 ], [ -0.42389909, 0.01680599, 0.23700473 ], [ -0.12270103, -0.23271366, -0.7754515 ], [ 0.35656462, 0.39944371, -0.67742441 ], [ 0.06549655, 0.7850974, -0.48287385 ], [ -0.53546649, 0.30730261, 0.76590409 ], [ 0.02848929, -2.0441496, 0.89509684 ], [ -0.00029711, -0.32915057, -0.35248399 ], [ -0.33021814, -0.20736604, 0.23710655 ], [ -0.4882093, -0.17833343, 0.70618692 ], [ 0.79645369, -0.37812698, -0.21946578 ], [ -1.03595358, -0.97034681, -0.02031742 ], [ -0.26888556, 0.17700062, -0.04063773 ], [ -0.60938794, 0.77026255, 1.4533704 ], [ 0.42641217, -0.63880728, 0.92351992 ], [ 0.81177525, -0.38655733, -0.60931323 ], [ -0.42305891, 0.33637591, 0.71811579 ], [ -0.47781095, 0.0994588, -0.31465943 ], [ 0.28462426, -0.4415, 0.00903783 ], [ -0.71450443, 0.32818756, 0.17238578 ], [ -0.56244137, -0.24977054, 0.01706782 ], [ 0.28630382, 0.05401581, 0.32962031 ], [ 0.66632752, -0.87784376, 0.11342583 ], [ 0.35164689, 0.57664692, 0.14570694 ], [ 0.38387653, -0.4650677, -0.40631943 ], [ -1.06016377, 0.7461938, 0.13796609 ], [ 0.24283624, 0.03757043, -0.05671757 ], [ 0.12685027, -0.62510852, -0.59951936 ], [ 1.37228206, 0.34907197, 0.58014443 ], [ 1.21475421, 0.51454982, -0.45006199 ], [ -0.48339595, 0.38691921, 0.20766052 ], [ 0.36446779, 0.73316035, -0.35064244 ], [ 0.24577714, 0.18658182, 0.80778206 ], [ -0.07118758, 0.08693384, -0.53128396 ], [ -1.02946314, -0.25227364, -0.89497844 ], [ -0.02698488, 0.70354243, 0.15879997 ], [ 0.24638543, -0.20758582, -0.01913656 ], [ -0.75086009, -0.37635895, -0.08448904 ], [ -0.7606995, -0.52478849, 0.26807036 ], [ -0.21606576, -0.20140017, 0.49391601 ], [ -0.69399692, -0.10524911, 0.54166457 ], [ 0.57438826, 0.08229317, -0.10170445 ], [ 0.68809749, 0.03691378, -0.03311256 ], [ -0.00576376, 0.50037494, -1.5805551 ], [ -0.26409116, 0.15531714, 0.42587953 ], [ -0.10864699, -0.32841281, -0.61149399 ], [ -1.04673605, 0.70107008, 0.47346695 ], [ 0.25345528, -0.25254697, 0.28303707 ], [ -0.6675408, -0.44282231, -0.47007478 ], [ 0.16373594, 0.19952592, 0.20050228 ], [ -0.31452807, -0.41538624, 0.20974231 ], [ -0.85805775, 0.69400634, 0.19673486 ], [ -0.43096104, -0.54704771, -0.30352166 ] ]
[ [ 0.029598808823162678, -0.005628203852767142, 0.00036354000079539796 ], [ -0.005628203852767142, 0.03258620425626423, 0.008131790516013503 ], [ 0.00036354000079539796, 0.008131790516013503, 0.030711167415132468 ] ]
true
null
null
null
null
null
2.231716
0.926321
null
CO_7792683551865929814911981
7792683551865929814911981074860343966376595100751013076626600975312671204428895115151820810991693991999968708370519727823106377029970750117957655935101290
366296953611450684777354971800030234435412270962271369517137150445920146555209403175176170365115165587617307495999047089964214819977081981303476436196462
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.25374039, 1.56743026, 8.52129816 ], [ 0.92124444, 10.35929352, 6.40047892 ], [ 2.05367228, 5.51927662, 4.0046185 ], [ 2.33464889, 6.99281991, 1.13599336 ], [ 11.05518604, 5.27605257, 10.26592215 ], [ 9.28418765, 8.52806576, 4.78006181 ], [ 7.53472096, 0.51731433, 8.02472189 ], [ 5.82125946, 2.61798114, 6.20274698 ], [ 9.79411863, 2.38905611, 0.08342583 ], [ 9.58241044, 0.72501571, 5.40016509 ], [ 1.23091506, 9.9887073, 9.76492441 ], [ 6.09019174, 6.33485827, 4.4021175 ], [ 4.35747092, 10.5476021, 6.08322089 ], [ 6.2834953, 2.73141328, 10.09751823 ], [ 5.2282166, 6.50885015, 9.63968959 ], [ 10.9096089, 6.02221738, 7.01328822 ], [ 7.44193318, 4.89315237, 1.15406445 ], [ 3.96596423, 1.06635956, 2.99095008 ], [ 8.36213847, 7.94529619, 8.32991123 ], [ 10.20876853, 5.9690461, 2.0718996 ], [ 2.42180713, 2.13471857, 5.95011668 ], [ 4.17366651, 9.55404748, 0.24727221 ], [ 0.5638917, 2.66096749, 3.29540899 ], [ 9.24346029, 10.44505799, 11.10981827 ], [ 2.70142747, 7.6325258, 6.91588637 ], [ 2.79157977, 1.21738293, 11.07282332 ], [ 2.85344229, 4.27355214, 8.60274347 ], [ 3.79346614, 4.12636892, 0.48328036 ], [ 7.18600757, 8.07007987, 0.49453616 ], [ 7.3773016, 11.06291688, 2.26782029 ], [ 3.54328178, 8.45918072, 3.83829548 ], [ 8.59196828, 3.79180365, 4.72855382 ], [ 0.95563813, 5.24077495, 8.53860326 ], [ 7.82011462, 7.25641155, 4.80979713 ], [ 5.80561301, 0.38122875, 6.79070933 ], [ 10.54226463, 10.09049867, 5.46628763 ], [ 3.77437698, 8.39003149, 1.85826619 ], [ 0.18852951, 4.77781324, 3.17072773 ], [ 10.07802936, 2.30434064, 4.20437809 ], [ 3.59853249, 6.33957102, 8.24825224 ], [ 9.76313899, 7.66106165, 6.69614916 ], [ 8.08146436, 9.8437935, 7.81858252 ], [ 1.21271765, 6.4353438, 5.96657807 ], [ 8.35789782, 8.66702429, 10.27534743 ], [ 9.40403142, 1.14945514, 7.35944963 ], [ 1.53667495, 8.75940715, 8.06673538 ], [ 3.6636739, 6.10439209, 11.2179849 ], [ 2.71404655, 0.12407898, 6.68601454 ], [ 9.80489666, 4.66975017, 0.39199137 ], [ 1.82794819, 3.75129314, 4.80308607 ], [ 2.34445654, 3.58825772, 10.47102306 ], [ 4.52147682, 1.91753821, 10.48464174 ], [ 8.71291667, 0.76432744, 1.05109424 ], [ 5.74153183, 3.80138777, 0.75870571 ], [ 8.65145771, 9.57817965, 1.42464654 ], [ 11.03562569, 9.73742544, 10.9648493 ], [ 2.85626607, 5.09123689, 2.03870153 ], [ 2.28521341, 8.60022401, 10.99154059 ], [ 6.53127745, 4.39951148, 5.40955479 ], [ 10.23607003, 7.50183002, 3.37902165 ], [ 8.46152991, 10.61638584, 4.11893922 ], [ 1.09334916, 0.87934289, 10.08172416 ], [ 3.2744713, 10.74889525, 10.09843785 ], [ 10.04548002, 6.46615678, 8.99462256 ], [ 9.78511843, 4.73334033, 5.99449895 ], [ 8.41004956, 6.78877413, 1.37731575 ], [ 6.10563109, 9.69070826, 1.26832921 ], [ 6.20844676, 5.78456327, 2.58729335 ], [ 5.50657959, 8.19087078, 4.09867961 ], [ 2.17969428, 9.04394769, 5.3674271 ], [ 9.84008975, 0.90183159, 10.08347763 ], [ 6.56712019, 6.09875031, 11.05162981 ], [ 4.21849675, 8.83981671, 7.02698961 ], [ 0.20355385, 10.82130819, 8.19019565 ], [ 4.81172372, 4.32966423, 9.62750444 ], [ 1.92664195, 1.28873701, 3.80938518 ], [ 1.62984408, 2.64406845, 7.83906341 ], [ 0.46993868, 6.32196569, 0.6718885 ], [ 3.43237579, 11.18530016, 1.30500376 ], [ 5.92110669, 1.02402907, 2.59686931 ], [ 4.36576041, 1.92526541, 4.93030549 ], [ 6.74161125, 6.97296544, 8.28468808 ], [ 7.06147915, 0.74869809, 9.85870171 ], [ 3.8130819, 6.44536626, 4.70152707 ], [ 0.30194421, 1.07528827, 6.09489554 ], [ 1.75936646, 7.3352539, 3.10331294 ], [ 8.68681418, 4.54632434, 2.96013438 ], [ 10.77127486, 3.27905456, 9.69008729 ], [ 3.21369823, 2.44519177, 1.63828018 ], [ 7.99813155, 3.17805399, 11.06108806 ], [ 11.25587669, 2.37700804, 1.46895936 ], [ 4.17113118, 10.54696391, 4.11993656 ], [ 7.75431723, 1.97285259, 5.3167984 ], [ 5.46196643, 8.37383159, 10.48179202 ], [ 6.83527627, 2.52257714, 8.01451963 ], [ 3.9926136, 3.37106592, 7.05325287 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3499" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1001327845389136139877234
10013278453891361398772347992172990578134808838442690937308882843805926978813607073005537284685640268918686859624356875983223965588869576499847296554009516
2025-04-16T16:52:27
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.067349
[ [ 0.36712725, 1.95896041, 1.05719268 ], [ 0.710703, -0.02338477, -1.4581974 ], [ -0.88301496, -1.31715409, 0.47531273 ], [ 0.72213928, 0.84715591, -0.75318812 ], [ -1.57780342, -0.44104993, 0.70150505 ], [ -0.93578148, 1.06894976, 0.64136539 ], [ -1.19848085, 0.52582477, 1.62086216 ], [ -0.63376387, -0.94958373, 0.15660677 ], [ -0.2337728, 0.78488749, 0.4445968 ], [ -0.19809857, -0.36935643, -0.20464146 ], [ 1.21053872, -1.68597458, 1.88080351 ], [ 0.18911882, 1.14057824, 0.24533463 ], [ 0.26911542, 1.34543067, 1.00462971 ], [ -1.05399317, -0.94542109, 0.29651406 ], [ 0.00049218, -0.64108945, 0.65344069 ], [ -0.08061518, 0.11585662, 0.84999715 ], [ -0.65086244, -0.6420669, -2.24649293 ], [ 0.80742253, 0.50183867, 0.3798286 ], [ 1.28707753, 0.38933959, 1.19570174 ], [ -0.22973331, -0.02254944, -0.54730709 ], [ -0.03380576, 0.01105799, 0.45801875 ], [ -0.38853089, 0.78630048, -0.23349737 ], [ 0.51582322, -0.4016859, 0.27418695 ], [ -1.62690913, -0.32718309, -0.89186308 ], [ 0.00074713, -0.59539812, 0.02751195 ], [ 0.52455638, 0.75585471, 0.98477809 ], [ 1.50514926, -1.72778672, -0.20965339 ], [ 1.31383519, -0.39620713, -0.23974754 ], [ 0.77421843, 0.18391147, -1.63572796 ], [ -0.36266834, 0.61293725, 0.68436208 ], [ 1.48605593, -0.41359536, -0.29214715 ], [ -0.05347838, -0.040967, 0.12196354 ], [ -1.50821412, 1.21445717, 0.09156761 ], [ 0.60115312, 0.45426969, 0.28069323 ], [ -1.24046105, -0.81579789, -0.56766068 ], [ 0.03403731, -0.59593049, 0.20450374 ], [ -0.10161466, -1.04439299, 0.83014071 ], [ 0.40598956, 0.42702017, -0.02794989 ], [ 0.53868372, -0.25990859, -0.5169051 ], [ -0.42461204, -0.03118848, -0.39507057 ], [ -0.61604267, -0.14888822, 0.26952615 ], [ 0.17607094, -0.65932421, -0.35506409 ], [ 0.90818145, 0.73590512, -0.15233524 ], [ -0.13451737, 0.38922869, 0.46577831 ], [ -0.38147949, 0.48998487, -0.30150701 ], [ 0.20762384, -0.4830787, -0.55079444 ], [ 0.30722583, 0.69727993, -0.28829365 ], [ 0.44299668, 0.20734969, -0.15327999 ], [ 0.90768707, 0.35958423, 0.64166584 ], [ -0.30093693, 0.05473264, -0.7722345 ], [ -0.75475365, -0.0633575, -0.57746883 ], [ 0.22263422, 0.03549591, -0.14820333 ], [ 1.16984369, 0.98107475, -0.32272529 ], [ -0.91057116, 0.33413043, 0.30282644 ], [ -0.09142505, -0.17075706, -0.59873397 ], [ 0.74893731, 0.39747133, -0.32849413 ], [ -0.48018667, -0.22612275, 0.0525807 ], [ -0.79719151, -1.28610128, 0.26990245 ], [ 0.24687468, 0.12600039, -0.51414483 ], [ 0.97810647, -0.90700097, -0.80636465 ], [ 0.02475673, -0.23398675, 0.23915857 ], [ -0.26081315, 0.45548747, -0.36730623 ], [ 0.37859514, 0.043322, -0.59795592 ], [ 0.94363022, -0.19053253, -0.39938128 ], [ -0.51764928, 0.37817031, -0.1146123 ], [ -0.0691489, -0.60337398, 0.71941446 ], [ -0.17019107, -0.36588744, 0.44733951 ], [ -0.42210798, -0.06532773, 0.0215285 ], [ -1.78459847, -0.1173672, -0.23089067 ], [ 0.73881085, -0.77923463, 0.0217974 ], [ 0.12026681, -1.39000429, -0.58775516 ], [ -0.53534181, -0.36371897, -0.02689107 ], [ -0.44677988, -0.36135579, 0.20471134 ], [ -0.73781777, -0.13278147, 0.73907231 ], [ -0.36822307, 0.78235663, 0.03428882 ], [ -0.3497251, 0.38501646, -0.39561842 ], [ 0.15665367, -0.1598148, 0.33856074 ], [ 0.7091956, -0.0735523, 0.32696395 ], [ -0.59471959, 1.08142511, 0.27543434 ], [ -0.94913066, 0.34874426, 0.21102199 ], [ 0.22707027, -0.34562641, 0.53487448 ], [ -0.55609297, -0.06328271, -0.32600413 ], [ 0.26737945, -0.23308713, -0.16683378 ], [ 0.09174141, 0.92755718, -0.27192075 ], [ 0.46850915, -0.38571896, -0.14767123 ], [ -0.08346018, 0.47087015, 0.19794302 ], [ 0.38474743, 0.11052948, -0.32390504 ], [ 0.49138063, 0.358682, -0.46263242 ], [ -0.38286326, -0.56348685, 0.6099386 ], [ 1.33128439, -0.00287272, 0.56355197 ], [ -0.21048244, -0.22741552, 0.14038664 ], [ -0.31671302, 0.04623992, -1.01412004 ], [ -0.68328106, 0.38501136, 0.38242704 ], [ 0.61954756, -0.12486661, -0.19310301 ], [ 0.7870805, 0.50452389, -1.63925216 ], [ 0.03128974, 0.29016716, -0.22865185 ] ]
[ [ 0.037340285586072136, -0.0009133123595757815, 0.001613935040887597 ], [ -0.0009133123595757815, 0.024653486436643432, 0.004797268896710142 ], [ 0.001613935040887597, 0.004797268896710142, 0.029485641611978763 ] ]
true
null
null
null
null
null
2.800953
1.03424
null
CO_2466523295632301814344743
2466523295632301814344743829253104460923980265752990105259343418721790552887009074404064414876128412230239592127004896723221989535306401687431882601199602
13271072684595220685924925240388036769274613404562518290959912326551142983060680119405476150777720409602565989145168009737468315366923925827799086027374364
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.18238971, 1.39702906, 8.35987438 ], [ 0.95837206, 10.35069597, 6.42277865 ], [ 2.13358629, 5.65951403, 4.06303299 ], [ 2.21991271, 7.10081104, 1.02106186 ], [ 11.17945717, 5.06349376, 10.14374722 ], [ 9.23550095, 8.50436705, 4.77283537 ], [ 7.58514947, 0.43722075, 8.134043 ], [ 5.82637487, 2.78063089, 6.39324817 ], [ 9.6413053, 2.33349497, 0.03190991 ], [ 9.69350338, 0.75226894, 5.31393462 ], [ 1.30749241, 10.08525694, 9.67582758 ], [ 5.98718403, 6.36674994, 4.53714649 ], [ 4.56303033, 10.79292121, 5.95926983 ], [ 6.11093298, 2.7421469, 10.18756063 ], [ 5.2217523, 6.45265139, 9.60163012 ], [ 10.90277265, 5.96895081, 7.00939052 ], [ 7.40579406, 4.89774424, 1.34239875 ], [ 3.88955218, 0.99821934, 2.9486572 ], [ 8.31713682, 7.93241098, 8.22898917 ], [ 10.25502822, 5.93580848, 2.0685396 ], [ 2.44450566, 2.1553652, 5.93164532 ], [ 4.18233769, 9.58910043, 0.13902322 ], [ 0.64374589, 2.73294583, 3.11347181 ], [ 9.45044055, 10.30894023, 11.27581716 ], [ 2.8409816, 7.70470331, 6.81195043 ], [ 2.65275527, 1.1818981, 11.18903891 ], [ 2.78206578, 4.32237185, 8.63293559 ], [ 3.66395363, 4.1960068, 0.61126747 ], [ 7.20592401, 8.06151303, 0.50672675 ], [ 7.39706125, 10.82217581, 2.32971578 ], [ 3.48715893, 8.57143539, 3.78138567 ], [ 8.69378321, 3.80275105, 4.81369053 ], [ 1.0242406, 5.20116639, 8.39934393 ], [ 7.66552674, 7.25056607, 5.09761169 ], [ 6.16050713, 0.63689978, 6.7298812 ], [ 10.59599888, 10.20194973, 5.31814423 ], [ 3.56156575, 8.63122812, 1.77854999 ], [ 0.30831969, 4.7423326, 3.06079472 ], [ 10.3062898, 2.38286701, 4.22934196 ], [ 3.61977178, 6.37205828, 8.20376506 ], [ 9.88466712, 7.74677492, 6.65068412 ], [ 7.80976337, 9.82552539, 7.85854729 ], [ 1.20156269, 6.37175601, 5.94687688 ], [ 8.40803947, 8.66739544, 10.22530968 ], [ 9.39487895, 0.96756905, 7.3504091 ], [ 1.75237918, 8.93835186, 7.96453116 ], [ 3.52386373, 6.11191389, 11.20353281 ], [ 2.78633838, 0.08550072, 6.62647038 ], [ 9.76645855, 4.52827217, 0.32883966 ], [ 1.98746726, 3.7771423, 4.87519957 ], [ 2.11143702, 3.96066426, 10.53760354 ], [ 4.15872056, 2.17165154, 10.59236153 ], [ 8.60560815, 0.50145137, 1.16383551 ], [ 5.64751559, 3.84412929, 0.79964221 ], [ 8.6228217, 9.29152388, 1.51967609 ], [ 11.1858961, 9.61083255, 11.0128585 ], [ 3.06632422, 5.31823578, 2.23892143 ], [ 2.39909545, 8.68611503, 10.9142453 ], [ 6.71134027, 4.38692299, 5.51838147 ], [ 10.04618471, 7.41403257, 3.49180472 ], [ 8.40348499, 10.49785619, 4.12983587 ], [ 1.01970289, 0.77027149, 10.06779901 ], [ 3.19824347, 10.86223948, 10.14119388 ], [ 9.91290671, 6.2255162, 8.93463905 ], [ 10.0090435, 4.49397852, 6.12413032 ], [ 8.53905825, 6.71015883, 1.28521296 ], [ 6.14512069, 9.76071571, 1.04067298 ], [ 6.33984338, 5.64261091, 2.81605432 ], [ 5.51364617, 8.1741061, 3.86550713 ], [ 2.00586939, 9.01941593, 5.28278187 ], [ 9.5955679, 0.7714748, 10.07612294 ], [ 6.6605201, 6.18686521, 11.15148995 ], [ 4.45436634, 8.92568428, 6.4979756 ], [ 0.10072549, 10.72386907, 8.16067764 ], [ 4.80762729, 4.39410978, 9.58539351 ], [ 1.96407253, 1.29452857, 3.95222239 ], [ 1.55545459, 2.67121926, 7.8034118 ], [ 0.31225455, 6.37406554, 0.47007543 ], [ 3.49647997, 11.21582016, 1.29209464 ], [ 5.90801958, 0.74682577, 2.69559343 ], [ 4.38081885, 1.80401146, 4.97107284 ], [ 6.77832987, 6.83932772, 8.3629857 ], [ 6.66457472, 0.77335131, 9.85363061 ], [ 3.77304519, 6.45155265, 5.02414714 ], [ 0.31303278, 1.10531419, 6.23784162 ], [ 1.7882678, 7.36909799, 3.04470528 ], [ 8.78163255, 4.53055711, 2.94667396 ], [ 10.60895332, 3.08757019, 9.68746575 ], [ 2.95014352, 2.49298832, 1.64154003 ], [ 7.74850019, 3.09832714, 11.24304394 ], [ 11.23252196, 2.2179229, 1.36596671 ], [ 4.00485744, 10.52754664, 4.11114925 ], [ 8.03964541, 1.99071838, 5.23992977 ], [ 5.28209122, 8.26890918, 10.46376761 ], [ 6.5826862, 2.71985929, 8.24123177 ], [ 3.95808554, 3.26079472, 7.09965044 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2039" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1001320629812763224439755
10013206298127632244397554020446996978866549530936029233654810353900768686802907890400116732548024448960867813852787828364910578295506296432145563175486448
2025-04-16T18:52:13
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.922237
[ [ -1.21274324, 0.57692755, -0.02948325 ], [ -1.05946308, 0.08745372, -0.02787377 ], [ 0.52442591, 0.9536709, -0.3185725 ], [ 0.45047014, -0.50662845, -1.1250317 ], [ -0.17546077, 1.29641758, -0.48237179 ], [ -0.28900639, -1.22639327, -0.02404135 ], [ -0.04281849, 1.17112464, -1.08026802 ], [ 0.84095286, -0.21860648, 0.5445183 ], [ -0.25301229, -0.73336532, 0.19700296 ], [ -0.2438538, -0.72165175, 0.15883263 ], [ -0.22088248, 1.16268611, -1.20675389 ], [ -1.33425195, 0.49379762, 0.58077827 ], [ 0.14607894, 0.50012645, 1.49838862 ], [ -1.7536886, -0.23279934, 0.32376036 ], [ -0.28351732, -0.48923704, 0.89849233 ], [ -0.31054681, -0.87770757, -0.89542323 ], [ 0.44793013, -0.13595576, 0.32457463 ], [ -0.0063759, -0.28531037, -1.43738036 ], [ 0.62680799, 1.42099311, 0.36857756 ], [ 0.19828198, 0.74329852, 0.08670165 ], [ -0.09304359, -0.39661121, 0.15189774 ], [ 0.4476511, 0.77211508, -0.30388711 ], [ -0.77268553, -0.74748246, -1.32056096 ], [ 0.61559571, -0.58377097, -0.34850484 ], [ -0.71652483, -0.64500011, -1.18504192 ], [ 1.39927136, -0.27805278, 0.47883474 ], [ 0.24353061, -0.73326647, 0.85965914 ], [ -0.67713637, -0.37501597, -0.91963842 ], [ 0.08858944, 0.14606605, -0.04682023 ], [ 0.13292281, 0.70657096, -0.29074435 ], [ 0.12247232, 1.35261647, -0.01129883 ], [ 0.80969493, 0.23015348, 0.53975361 ], [ 0.67147895, -0.04282341, 0.32793255 ], [ 1.1668366, 0.73442385, 0.05771128 ], [ 0.18748729, -0.41774152, -0.47098175 ], [ 0.59183767, 0.63590413, -0.17954386 ], [ 0.3321393, -0.39535413, 0.20496676 ], [ 0.13635984, 0.78919486, -0.20544881 ], [ -0.49088696, -0.39941196, 0.50659624 ], [ -0.37319108, 0.57116633, -0.42480996 ], [ -0.67011401, 0.01543122, 0.67263386 ], [ 0.58400338, -1.6128409, -0.02504029 ], [ -0.69037941, 0.37799098, 1.22649525 ], [ 0.25955811, 0.03386736, -0.42080159 ], [ -0.08067128, -0.41921983, -0.56682878 ], [ 0.41185992, -0.77937445, 0.74585672 ], [ -0.02783933, -0.27635925, 0.75865837 ], [ 0.24304264, 0.77235518, -0.93901868 ], [ -0.46025386, 0.20699898, 0.0710951 ], [ 0.37181215, -1.07663556, 0.74069436 ], [ -0.11460917, 0.47501705, -1.21313624 ], [ -0.41008168, 0.73228167, 0.35150492 ], [ 0.22853085, 0.31344538, -0.41051591 ], [ 0.07367988, -0.62909695, -0.08732568 ], [ 1.17340638, -0.06351003, 0.18147086 ], [ -0.47970415, -0.24050388, 0.26595543 ], [ -0.44023429, -0.09949986, -0.04828042 ], [ 0.24708918, -0.51445448, 0.58319212 ], [ -0.09906635, -0.67692054, -0.12296898 ], [ -0.36234421, 0.08442745, -0.23345421 ], [ 0.54221482, -0.70261505, 1.23053885 ], [ 0.48571284, 0.02169088, 0.72049263 ], [ -0.04831839, 0.26291808, 0.19771017 ], [ 0.61658388, -0.16206956, -0.42537948 ], [ 0.23174621, 0.4963209, -0.5598099 ], [ 0.49579906, 0.25602308, 0.01401523 ], [ -1.43613063, -0.33568528, -0.57881772 ], [ -0.60194215, 0.33813773, -0.14671317 ], [ -0.1003173, 0.65563423, 0.36298081 ], [ 0.85822049, -0.0052571, -0.02208855 ], [ 0.74517613, 0.73612572, 0.1887217 ], [ -1.05351809, -0.45806819, -1.33521929 ], [ 0.22055627, 0.2328075, -0.52291739 ], [ -0.0355545, -0.09189152, 0.28061067 ], [ 0.35784554, 0.10908832, 0.08623839 ], [ 0.15455753, -0.55676123, 0.51998717 ], [ 0.28120631, 0.4472268, 0.2455257 ], [ -0.0083336, -0.27488324, 0.1629505 ], [ 0.35752581, 0.76750871, 0.46739296 ], [ -0.70604164, 0.22710985, 0.33609086 ], [ -0.15488872, 0.2447751, 0.44721233 ], [ -0.56367759, -0.5156004, -0.32560512 ], [ -0.71280563, -0.06356671, 0.0623255 ], [ -0.34318837, -0.75687048, 0.13730456 ], [ 0.9558719, -0.49968037, -0.13700725 ], [ -0.60425104, 0.26289488, -0.14846381 ], [ 0.57293929, 0.0800196, 0.77159293 ], [ 0.41042278, -0.84743398, 0.25272549 ], [ 0.3686307, -0.78909861, 0.69573766 ], [ -0.00409553, -0.26455974, 0.01782664 ], [ 0.43752308, -0.08784236, 0.65965828 ], [ -0.22580674, -0.44541525, 0.44786786 ], [ -0.21009036, 0.50906441, 0.07541561 ], [ -0.72588308, 0.12929618, -0.43206248 ], [ -0.4146837, 0.68900994, -0.5824038 ], [ 0.12962653, -0.19507561, -0.42724759 ] ]
[ [ 0.02914633832110403, -0.006136632043158073, 0.001229085148562917 ], [ -0.006136632043158073, 0.019371222109397044, 0.005703078968558122 ], [ 0.001229085148562917, 0.005703078968558122, 0.02969032122453999 ] ]
true
null
null
null
null
null
1.798455
0.949315
null
CO_8290882032629103701638453
8290882032629103701638453365976217425916063839444695942277365068959197174336387773817436350805819651665252132829139454941272627040342907523329237477824174
8775671477566045100602254894548338046636140848717855514322415403572829727591169471330570735128905695883922271656179848410584589822014333906043262277150908
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.0180746, 1.44113579, 8.49911037 ], [ 1.06773724, 10.31186937, 6.41140763 ], [ 1.91602277, 5.59115696, 4.19133517 ], [ 2.16919484, 7.03575676, 1.10644805 ], [ 10.84612852, 5.30583739, 10.24715214 ], [ 9.19802064, 8.74287994, 4.79506622 ], [ 7.51008258, 0.17428849, 8.01861561 ], [ 5.73338724, 2.47009356, 6.18728384 ], [ 9.75170725, 2.55287621, 0.10151335 ], [ 9.67609065, 0.8348267, 5.43536872 ], [ 1.39548212, 9.91213573, 9.79258937 ], [ 6.08616318, 6.37879993, 4.57437075 ], [ 4.57149373, 10.2419938, 5.78364819 ], [ 6.31560778, 2.82998672, 9.95357334 ], [ 5.32929648, 6.44256639, 9.58048363 ], [ 10.89073931, 6.04049262, 7.11387628 ], [ 7.35664035, 4.96452039, 1.21635285 ], [ 3.89184936, 0.98569021, 2.9398112 ], [ 8.35047719, 7.88500745, 8.17881546 ], [ 10.11639406, 6.02512669, 2.21387236 ], [ 2.42063282, 2.08139399, 5.89900624 ], [ 4.14091017, 9.49947496, 0.26310866 ], [ 0.54485092, 2.84327549, 3.29449628 ], [ 9.22679736, 10.67199683, 11.0015098 ], [ 2.89093416, 7.64631273, 7.08895342 ], [ 3.04593601, 1.23860477, 10.92150674 ], [ 2.82730626, 4.2192871, 8.56049252 ], [ 3.73829814, 4.27473018, 0.76955614 ], [ 7.27769876, 8.16505685, 0.39398605 ], [ 7.40486617, 11.00095794, 2.25814813 ], [ 3.41399552, 8.32857003, 3.79128917 ], [ 8.50797688, 3.85695094, 4.82491709 ], [ 0.88841503, 5.3803514, 8.63377205 ], [ 7.65763095, 7.36629721, 5.03721147 ], [ 5.7539233, 0.36600682, 6.64345213 ], [ 10.50957877, 10.19420632, 5.47705592 ], [ 3.62630655, 8.32978388, 1.80669192 ], [ 0.14975265, 4.84264048, 3.27882049 ], [ 10.17226948, 2.44631804, 4.23581589 ], [ 3.67551317, 6.12363272, 8.22197335 ], [ 9.94080074, 7.72315156, 6.5768065 ], [ 7.86758045, 9.71928332, 7.29694019 ], [ 1.32530212, 6.26835029, 5.99278966 ], [ 8.35728342, 8.6597199, 10.0628702 ], [ 9.30414738, 1.02547778, 7.42392282 ], [ 1.50860248, 8.81913983, 7.90225352 ], [ 3.43550603, 6.05044699, 11.02764946 ], [ 2.81480694, 0.00444107, 6.52595132 ], [ 9.76424305, 4.69663395, 0.53886087 ], [ 1.84228993, 3.7321837, 4.80719133 ], [ 2.75270332, 3.34198568, 10.41588054 ], [ 4.97967197, 1.46109382, 10.34154305 ], [ 8.72254294, 0.79158611, 1.13135221 ], [ 5.62401368, 4.04764338, 0.85951459 ], [ 8.49666285, 9.56841731, 1.20466143 ], [ 11.09969147, 9.96060899, 10.82393994 ], [ 2.89754404, 5.27288075, 2.26046129 ], [ 2.2552949, 8.535933, 11.00235544 ], [ 6.59788672, 4.47610446, 5.43142411 ], [ 10.17105789, 7.56832667, 3.59252874 ], [ 8.39766976, 10.67672635, 3.96720481 ], [ 1.35636662, 0.84828689, 9.8601715 ], [ 3.34961308, 10.5924806, 10.03277948 ], [ 9.71386564, 6.36385999, 8.93504612 ], [ 9.71045918, 4.64960985, 6.27004168 ], [ 8.38673074, 6.82549083, 1.52996117 ], [ 6.11685629, 9.64435816, 1.37818167 ], [ 6.29267019, 5.80645877, 2.79350172 ], [ 5.26329482, 8.48895422, 4.65175748 ], [ 2.21601739, 8.88246171, 5.41103522 ], [ 9.96913776, 1.03495235, 10.07285969 ], [ 6.89416241, 6.20225516, 11.04679527 ], [ 4.32630842, 8.90345876, 7.28177434 ], [ 0.23136303, 10.80722443, 8.14512987 ], [ 5.10697783, 4.35387129, 9.43540374 ], [ 1.93966323, 1.4686402, 3.79144087 ], [ 1.55042495, 2.74153159, 7.72457897 ], [ 0.25459563, 6.46555144, 0.61724947 ], [ 3.33646253, 11.17031626, 1.1760192 ], [ 5.87749301, 0.89222617, 2.56180005 ], [ 4.36899511, 1.88458995, 4.81618654 ], [ 6.70506608, 6.94049314, 8.25651341 ], [ 7.63992049, 11.25245959, 9.88178839 ], [ 3.79743477, 6.52378182, 4.78435141 ], [ 0.27995094, 1.19002558, 6.16779633 ], [ 1.71992206, 7.33038706, 3.11672803 ], [ 8.62702089, 4.53394624, 2.91335262 ], [ 10.58111389, 3.45900907, 9.69400471 ], [ 3.17955153, 2.42040045, 1.40640018 ], [ 7.83153956, 3.26405854, 11.18558759 ], [ 11.22785305, 2.52822537, 1.42641225 ], [ 3.8312315, 10.50339396, 3.88006085 ], [ 7.80676603, 2.02265265, 5.33614621 ], [ 5.44619762, 8.2142339, 10.62487304 ], [ 6.77640373, 2.193718, 8.12156101 ], [ 3.96387812, 3.18940869, 7.08176629 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5021" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1001546391204353711811702
10015463912043537118117026011738747003956325904698173178772059435641545782626540393284175671725655427264520699340521641933814417800708970966728155031063659
2025-04-16T21:28:46
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-951.8294
[ [ -0.80239224, 1.30566816, 0.78433459 ], [ -0.59212909, 0.56721659, -0.21445695 ], [ 0.47491617, -0.03203586, 1.03514478 ], [ -0.51780679, 0.18646755, 0.20275855 ], [ -0.39772255, 0.16906539, -1.18288641 ], [ 0.045783, 0.09380884, -1.00516496 ], [ 0.75256913, -0.64865352, -0.61014822 ], [ -0.38356414, 0.88638375, -0.02662002 ], [ -0.04487532, -0.55393527, -0.42522622 ], [ -1.08628181, -0.22834292, 0.170994 ], [ -0.2629882, 0.33347191, 0.95942145 ], [ 0.04451921, 0.83803239, 1.37129644 ], [ 0.54485113, 0.77031963, -0.67555868 ], [ 0.96065777, -0.27272201, 1.85052059 ], [ -0.31273828, 0.30099778, 0.21112375 ], [ -1.64589542, 0.09205131, -1.14467729 ], [ 0.22248911, -0.69543313, 0.04638557 ], [ 0.77449002, -1.08263104, -0.34369742 ], [ 1.74247126, 0.71115958, -0.05517952 ], [ 0.90240621, 1.64705274, 0.72591712 ], [ 0.59023421, 0.30118586, 0.82306284 ], [ -0.74711433, 0.13915664, -0.21650379 ], [ -0.87586055, -0.77929744, -1.01807315 ], [ -0.12173658, -0.26521176, -0.15687213 ], [ 1.91354548, -1.76166364, -0.12844945 ], [ -0.71157813, -0.84050155, -0.12846302 ], [ -1.22359816, -0.47669073, -0.37436887 ], [ 0.21352244, -0.16936807, 0.80372272 ], [ 0.40782199, -0.12039202, 0.50710764 ], [ -0.87267548, -0.03610159, -1.19680897 ], [ 1.04675304, -0.00970707, -0.54990036 ], [ 1.05713853, 0.11229088, 0.32282101 ], [ 1.11392882, -0.47336237, 0.80679288 ], [ 0.0409349, -0.26635784, -0.10878114 ], [ -0.01457673, -0.81746015, 0.08168765 ], [ -0.13264659, 0.72245566, -0.07666398 ], [ -0.08044053, -0.29297655, 0.24148168 ], [ -0.77374782, 0.13354241, 0.23360257 ], [ 1.02980716, 0.11527512, -0.13217178 ], [ -0.26373538, -0.31009402, 0.00977314 ], [ 0.12973978, -0.81868468, 0.61840974 ], [ -0.29155143, 0.77344065, -0.08442887 ], [ -1.00275436, -0.58851214, -0.27849391 ], [ -0.4080755, 0.25602034, 0.55389299 ], [ 0.40965741, 0.0832661, -1.03157802 ], [ -0.22607563, 0.9954292, 0.3587185 ], [ 0.85191085, 0.56477286, -0.53200957 ], [ 1.16752739, -0.25948041, -0.70107525 ], [ -0.27575573, -0.87688526, -0.42658529 ], [ -0.41223684, 0.08827873, -0.22387495 ], [ 0.22536673, -0.34894252, -0.8965858 ], [ 0.03011791, -0.22868922, -0.36349174 ], [ -0.09946978, -0.30478797, 1.0408849 ], [ 0.6125945, 1.06881892, -0.90692696 ], [ 0.3717141, 1.07206349, -0.41364008 ], [ 0.66897496, 0.0220059, -0.45161819 ], [ 0.84703991, -0.27913438, -0.03035516 ], [ 0.2468437, 0.06995731, 0.83055801 ], [ -0.25855134, -0.09653011, 0.02339515 ], [ 0.0376883, -0.65101331, 0.40657147 ], [ 0.72171383, 0.02966029, 0.40659483 ], [ 0.02817111, -0.11658471, -0.05271198 ], [ 0.35823183, -0.71966512, 0.59004336 ], [ -0.22802754, -0.12661523, -0.17094067 ], [ 0.04259795, 0.057175, -0.70610499 ], [ -2.06872041, 0.42084211, -1.43511658 ], [ 0.340053, 0.25144371, 0.19128036 ], [ -0.05770837, -0.67410199, -0.34131467 ], [ -0.6835436, 0.15067818, -0.24117955 ], [ -0.87205663, 1.67291552, 0.16479873 ], [ -0.04485984, -0.70147009, 0.96224976 ], [ 0.2621631, -0.88914205, -0.17456262 ], [ 0.09986221, -0.87415031, 0.89732286 ], [ 0.01181772, -0.47306657, 0.12105325 ], [ 0.63341059, 0.1293316, 0.47086192 ], [ -0.25120012, -0.02165059, -0.05062146 ], [ 0.67675839, -0.60588331, -0.7084752 ], [ 0.24006657, 0.38685227, -0.12474382 ], [ -0.99118508, 1.60133136, 0.40225065 ], [ 0.91085972, 0.11145464, 0.17130961 ], [ -0.12972475, -0.66239487, -0.07801927 ], [ -1.3246063, -0.65972966, 0.47935935 ], [ -0.47524488, 0.54651557, -0.48785364 ], [ 0.03613949, -0.18486505, -0.51014352 ], [ 0.87430149, 0.31929533, -0.28816039 ], [ -0.53962446, -0.25178216, -0.41451258 ], [ -0.66706775, -0.11925096, 0.34976204 ], [ -0.44968672, 0.28401707, 1.51769348 ], [ 0.12872271, -0.20016418, 0.34255833 ], [ 0.1759721, -0.03533735, -0.53497591 ], [ 0.0156171, 0.58960552, 0.1494517 ], [ -0.67331334, 0.33766432, 0.66784824 ], [ -0.86197122, 0.58112942, 0.5059536 ], [ 0.63922922, -0.21798728, -0.65967691 ], [ -0.57430116, -0.22679903, -0.08689706 ], [ 0.12657309, 0.36736786, -0.28244513 ] ]
[ [ 0.053157714501834284, 0.0024346022588023525, -0.004202931101714401 ], [ 0.0024346022588023525, 0.0416299980065219, 0.007625547696420362 ], [ -0.004202931101714401, 0.007625547696420362, 0.04246480585644057 ] ]
true
null
null
null
null
null
2.604153
1.0021
null
CO_1023374526203088494083759
10233745262030884940837595118670198198069509510889167374285277172808049890619775463900758806759940156611811625596825438117094086904276328486025373924481774
12668148143260386994674969608811550474527375444869090251812144076230406532172368878103259084235526292316694486637270121470113883812164505658426845385116190
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.27572426, 1.40197361, 8.34094326 ], [ 1.05267777, 10.17080287, 6.37501031 ], [ 2.01916179, 5.70391341, 3.91991764 ], [ 2.25602294, 7.11689674, 0.78868665 ], [ 11.31359011, 5.1265145, 10.28128888 ], [ 9.16442274, 8.42757343, 4.80601079 ], [ 7.5541099, 0.42919999, 8.52205849 ], [ 5.90645667, 2.5467493, 6.4203301 ], [ 9.70354057, 2.43094101, 11.27752815 ], [ 9.7715113, 0.63411894, 5.3787852 ], [ 1.36116785, 9.62600837, 9.63381964 ], [ 5.75791538, 6.51010218, 4.33706526 ], [ 4.44021844, 10.75036322, 6.09374627 ], [ 5.79976017, 2.56833663, 10.21570414 ], [ 5.20054927, 6.52907181, 9.64962527 ], [ 11.00175849, 6.06227459, 7.10061991 ], [ 7.14467555, 4.79299586, 1.27346704 ], [ 4.06734434, 1.30348741, 3.07978882 ], [ 8.41285294, 7.84241854, 8.41676957 ], [ 10.165191, 5.65913189, 2.12129928 ], [ 2.3814737, 2.17471381, 5.99983324 ], [ 4.67286319, 10.1069937, 0.05502763 ], [ 0.8636356, 2.66390683, 3.17061965 ], [ 9.40063788, 10.36704791, 11.17614385 ], [ 2.89709868, 7.61314808, 6.57794399 ], [ 2.28670733, 1.2109456, 0.15773692 ], [ 2.89631433, 4.36193159, 8.57693509 ], [ 3.52920867, 4.18694293, 0.52140577 ], [ 7.33032079, 8.04005418, 0.57226696 ], [ 7.59523832, 11.03464851, 2.43278818 ], [ 3.38749921, 9.03381194, 3.23566 ], [ 8.64416091, 3.7169152, 4.82108929 ], [ 0.98089781, 5.33045277, 8.33999487 ], [ 7.37513256, 7.54256962, 4.91046778 ], [ 5.99312638, 0.53516721, 6.8900695 ], [ 10.6707218, 9.93755584, 5.35343556 ], [ 3.36925931, 8.84139118, 1.14009568 ], [ 0.38013918, 4.6673892, 3.14815542 ], [ 10.38200383, 2.17956659, 4.15760959 ], [ 3.69765394, 6.30466773, 8.16101141 ], [ 9.63230239, 7.76607436, 6.67355294 ], [ 7.89793209, 9.78218363, 8.24898843 ], [ 1.29436848, 6.52882415, 5.82349716 ], [ 8.55493617, 8.52697291, 10.39493719 ], [ 9.2487393, 0.91704265, 7.37833871 ], [ 1.5655201, 8.59647789, 7.67420257 ], [ 3.73375284, 6.13228057, 11.25296545 ], [ 2.67436446, 0.14465401, 6.76485598 ], [ 10.02048465, 4.39790631, 0.43514914 ], [ 2.12414436, 3.74113778, 4.76062812 ], [ 1.87830862, 4.31433512, 10.55875185 ], [ 3.7436773, 2.26642641, 10.68346483 ], [ 8.85215618, 0.65412274, 1.04491612 ], [ 5.37354857, 3.50451025, 1.01269839 ], [ 8.63506034, 9.33977553, 1.52513682 ], [ 11.23172674, 9.92127766, 11.06930142 ], [ 2.61487355, 5.28550232, 2.00235678 ], [ 1.67736758, 7.81189729, 10.2751512 ], [ 6.79497502, 4.1787537, 5.48264105 ], [ 10.09942805, 7.30258163, 3.52924118 ], [ 8.36809714, 10.4782299, 4.16891319 ], [ 0.93210302, 1.12461362, 10.06379231 ], [ 2.93312892, 10.76856007, 10.23469757 ], [ 10.09418564, 6.44011252, 8.99611693 ], [ 9.86157682, 4.66503299, 6.22286871 ], [ 8.50914269, 6.55417787, 1.52415965 ], [ 6.23728591, 9.73712929, 1.28367497 ], [ 6.09378751, 5.57628251, 2.72948409 ], [ 5.06042425, 8.09740731, 3.44577377 ], [ 2.40991336, 8.9682553, 5.12175949 ], [ 9.22920908, 0.76615206, 9.84273577 ], [ 6.5271058, 6.21761611, 11.25520644 ], [ 4.51575404, 8.94642076, 6.60546947 ], [ 0.27252023, 10.67034793, 8.21342894 ], [ 4.68233537, 4.36374454, 9.65727193 ], [ 2.08122903, 1.24815263, 4.06229498 ], [ 1.43627496, 2.8215487, 7.77198634 ], [ 0.27986926, 6.24942711, 0.69518489 ], [ 3.66517608, 11.29990662, 1.42290983 ], [ 5.97245029, 0.89929967, 2.62641486 ], [ 4.47489412, 2.03075656, 5.0307159 ], [ 6.80972315, 6.858417, 8.41749727 ], [ 6.20977187, 0.47104093, 10.22764844 ], [ 3.81448915, 6.27314722, 5.1064416 ], [ 0.28707202, 0.93790568, 6.25784859 ], [ 2.06404131, 7.53698234, 2.95418466 ], [ 8.73811393, 4.28312357, 2.83558715 ], [ 10.56170807, 3.130096, 9.48830889 ], [ 2.77164475, 2.55746559, 1.82775095 ], [ 7.6514525, 3.11417866, 11.28326419 ], [ 0.24306793, 1.92554344, 1.28626694 ], [ 4.30617161, 10.73049844, 4.06772433 ], [ 8.08702185, 1.84624383, 5.16909866 ], [ 5.25411097, 8.40015762, 10.51941916 ], [ 6.74757728, 2.51763836, 8.4038881 ], [ 3.98162235, 3.07899757, 7.2858941 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1054" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1002271162382516674702733
10022711623825166747027334809661639371749227986109340756690380779461467085749848197545756800721300960678465371071451309817562690760869714481135476887743463
2025-04-16T18:05:35
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.444768
[ [ -0.54500379, -0.04612545, 0.81617138 ], [ -0.05976365, -0.9462215, -0.31437341 ], [ 0.67903455, 0.71529676, -0.1230879 ], [ 1.46135925, 0.70177804, 0.19032686 ], [ -0.13957388, 3.4914436, -0.97599029 ], [ 0.1231831, -1.14427499, 0.04034302 ], [ 0.32245013, -0.30149052, -1.26565821 ], [ 0.04694625, -0.1324189, 0.82933078 ], [ -1.01924461, -0.85290076, -0.01603732 ], [ -0.33822408, -0.7997578, -0.90411599 ], [ 1.33302069, -0.29055735, -1.03672796 ], [ -0.6285788, 0.49439682, 0.65249675 ], [ -0.00488565, 0.02060837, -0.87813989 ], [ -0.04852207, 0.34155647, 1.07020781 ], [ 0.20046266, -0.60172647, -0.07153602 ], [ 1.58275461, 0.06239066, 0.98765519 ], [ 0.08495168, -0.68867951, 0.15041684 ], [ 0.11239193, -1.53126468, -0.77604495 ], [ 0.0875499, 0.85653052, 0.31213857 ], [ -0.0645831, -1.15945277, 0.0631821 ], [ -0.96082217, 1.66900205, 0.42954948 ], [ -0.43548859, 0.63749341, 0.51012953 ], [ 0.25230791, 0.98340676, 1.21138728 ], [ -0.15209698, -0.57568722, 0.86056622 ], [ 1.2283204, -0.8934344, 0.02933537 ], [ 1.18345419, -0.3611583, -1.21196116 ], [ 0.61173612, -0.32239428, -0.99868002 ], [ 0.15124738, 0.44293924, 0.60338365 ], [ 0.27803135, 0.20132874, -1.64731997 ], [ -0.00826322, 1.1472012, -0.45546996 ], [ 0.66868185, -0.26969323, -1.36710432 ], [ 0.49912207, 0.49578862, -0.82626844 ], [ 0.56363428, -0.5370997, -0.09716915 ], [ 0.7088621, 0.32486398, -0.25602749 ], [ 0.16636228, -0.27023056, -0.30504002 ], [ 0.4900981, 0.40607007, -0.26086076 ], [ -1.09361946, -0.2086784, 0.22275269 ], [ -0.23399492, -1.18902413, -0.55118247 ], [ -0.23937685, 0.15357183, 0.04297141 ], [ -0.29724061, 0.56379004, -0.98988401 ], [ -1.62035123, 0.79635651, -0.08732991 ], [ -0.38889176, 0.22644671, 0.37541427 ], [ 0.61306029, 0.4143815, 0.29545384 ], [ -0.29275392, -0.31554256, 0.4770289 ], [ -0.37854567, 0.06476521, 1.02615485 ], [ -0.14498809, 0.99174876, 0.9900709 ], [ -0.10939919, -0.78475991, 0.62308379 ], [ -0.67425789, 1.00885102, 0.12724679 ], [ -0.50897368, 0.26868587, 0.90721361 ], [ 0.28790186, -2.51806809, -0.24317309 ], [ -0.67398258, 0.22013449, -0.08123909 ], [ -0.40819437, -0.12731711, 0.11359525 ], [ 0.36800045, -0.41888166, 0.23986397 ], [ -0.06809231, 0.83397587, -0.03362096 ], [ -0.07047178, -0.39896738, -0.75586023 ], [ -2.18079232, 0.25179916, 1.25407356 ], [ 0.07525986, -0.35521522, -1.32069781 ], [ -0.69259834, -0.79749162, 0.68075858 ], [ 0.60837609, -0.87647817, 0.48309574 ], [ -1.08066852, 0.76394587, 0.72348912 ], [ 0.35395702, -0.33661822, 0.21918092 ], [ -0.00777687, -0.21435198, 0.52034129 ], [ 0.23547909, 0.29241037, 0.69403812 ], [ -0.2568335, -0.28724942, -0.99299261 ], [ -0.14016262, -0.25701898, 0.032074 ], [ -0.26917265, -0.20271396, 0.23571798 ], [ 0.52149466, 0.06236625, 0.37487614 ], [ 0.71551843, 0.06496758, -0.93795261 ], [ -0.20518797, 0.98318743, 0.43422125 ], [ 0.01299441, -0.06423898, -0.34101376 ], [ 1.01062541, 0.93698983, -0.89939481 ], [ 0.03541772, 0.37240127, 0.20697726 ], [ -0.84684159, -0.43118409, -0.13945179 ], [ 0.39646879, -0.13130791, -1.00408366 ], [ -0.42586496, 0.3305345, -0.19388758 ], [ -0.15204436, 0.46320725, 0.89339661 ], [ -0.16026402, -0.03250081, 0.10542382 ], [ 0.21557204, 0.2797201, 0.66981951 ], [ -0.63403079, 0.18577735, -0.72666903 ], [ 0.18742298, 0.24943842, 0.28544882 ], [ -0.48186341, -0.12400387, 0.51407293 ], [ -0.02715236, -0.16556978, 0.09548754 ], [ -0.4159799, -0.08183277, 0.21521931 ], [ -0.20225487, 0.42183353, 0.26308601 ], [ 0.36438814, -0.77909825, 0.49970359 ], [ 0.03853169, 1.11584303, -0.07794015 ], [ -0.3339841, -0.00366135, 0.82631793 ], [ -0.06307593, -2.19603519, -0.63160024 ], [ -0.37756078, -0.45118191, 0.06165816 ], [ -0.44861132, 0.19834994, -0.54254704 ], [ 0.18659709, -0.21410716, -0.22752596 ], [ 0.16277336, 0.47146901, 0.64390442 ], [ 0.03984682, 0.09782861, 0.06295678 ], [ 1.29825774, 0.02092107, -0.01641541 ], [ 0.3940873, -0.58599683, -0.27136984 ], [ 0.2030908, 0.18490392, -0.32846976 ] ]
[ [ 0.026380102362806867, -0.007020724041262955, 0.004947384999315551 ], [ -0.007020724041262955, 0.024112202386719534, 0.001983000936821559 ], [ 0.004947384999315551, 0.001983000936821559, 0.028447461820558854 ] ]
true
null
null
null
null
null
3.627977
1.038274
null
CO_6010819398141545865771730
6010819398141545865771730713499502035096708547947366100841771551689064256947561618168243091858037459624775580585800986143451789824979209802012138913911692
7330858110665457535143057487088123184206470008057857764356746526491384905410629510277262158799135433473575104184086097269452971572441467672015321521976883
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.08357334, 1.61749226, 8.70365907 ], [ 1.03552313, 10.43411568, 6.45468289 ], [ 1.8573315, 5.60645865, 4.16089618 ], [ 2.20991212, 7.02403804, 1.00661782 ], [ 10.92500803, 5.16414787, 10.31118733 ], [ 9.1416568, 8.71514622, 4.93241278 ], [ 7.58636955, 0.27195738, 7.83472917 ], [ 5.79077685, 2.63801881, 6.15122584 ], [ 9.74936554, 2.49957758, 0.26214678 ], [ 9.79013436, 0.76927199, 5.38022745 ], [ 1.41387202, 10.04364723, 9.7450883 ], [ 5.92489676, 6.44952964, 4.53198124 ], [ 4.59732499, 10.15296471, 6.01500872 ], [ 6.29201738, 2.82154088, 9.96340886 ], [ 5.1869878, 6.49654887, 9.49984577 ], [ 10.72422788, 5.82438982, 7.07765888 ], [ 7.28395641, 5.01143674, 1.2464063 ], [ 4.02608347, 1.05975387, 2.97403381 ], [ 8.3989313, 7.81282326, 8.19371937 ], [ 10.25646254, 6.27848525, 2.15705613 ], [ 2.5647668, 1.97473284, 5.79298215 ], [ 4.17711613, 9.51524988, 0.21588041 ], [ 0.51974316, 2.8073411, 3.2892098 ], [ 9.2551712, 10.55503938, 10.84218935 ], [ 2.59855843, 7.5430654, 6.96789184 ], [ 3.09922886, 1.24551489, 11.17266193 ], [ 2.75458799, 4.15562952, 8.64024995 ], [ 3.83585906, 4.26344357, 0.72857421 ], [ 7.26084265, 8.14596101, 0.40214095 ], [ 7.4964699, 10.89502856, 2.2777435 ], [ 3.3225103, 8.48839261, 3.79062129 ], [ 8.41951427, 3.8121948, 4.72055618 ], [ 0.89456335, 5.27859016, 8.64497562 ], [ 7.60134574, 7.37770448, 5.05965123 ], [ 5.82763472, 0.24366216, 6.72701052 ], [ 10.54270309, 10.12999235, 5.59684995 ], [ 3.84193691, 8.23814345, 1.81185117 ], [ 0.10147528, 4.98141558, 3.26779026 ], [ 10.08202824, 2.38755982, 4.1733196 ], [ 3.5153098, 6.05398884, 8.27335275 ], [ 9.98205583, 7.55802165, 6.67431802 ], [ 8.17664324, 9.62435244, 7.18716194 ], [ 1.0522596, 6.28474608, 6.01354812 ], [ 8.33535281, 8.71399366, 10.01615642 ], [ 9.4389713, 1.09807845, 7.25446899 ], [ 1.45044619, 8.75855471, 7.9410978 ], [ 3.48841741, 6.08738156, 11.04772361 ], [ 2.94806059, 11.29956356, 6.44236755 ], [ 9.88269782, 4.60728163, 0.54882895 ], [ 1.77923668, 3.83316319, 4.98904422 ], [ 2.82972932, 3.34013999, 10.4633866 ], [ 4.94719921, 1.56721421, 10.48239294 ], [ 8.60987984, 0.79969864, 1.0975454 ], [ 5.71187661, 3.76375292, 0.95113225 ], [ 8.64942122, 9.52800322, 1.22410578 ], [ 11.09514571, 9.71167734, 10.56706151 ], [ 2.83401676, 5.16943311, 2.2940312 ], [ 2.33116188, 8.65793413, 11.03307541 ], [ 6.40781163, 4.4713857, 5.2581418 ], [ 10.19367326, 7.6663504, 3.54562202 ], [ 8.44456492, 10.59513614, 4.10056292 ], [ 1.36929046, 0.96104731, 10.07277608 ], [ 3.34657846, 10.73989313, 10.07403955 ], [ 9.77515602, 6.26005865, 9.04180097 ], [ 9.56457036, 4.63010512, 6.07294431 ], [ 8.4876554, 6.84757903, 1.33843454 ], [ 6.10727988, 9.63705672, 1.15494023 ], [ 6.03676747, 5.90517598, 2.7215227 ], [ 5.18929483, 8.39320388, 4.5758649 ], [ 2.15658301, 8.92365539, 5.4772407 ], [ 10.01054942, 0.9718276, 10.2770702 ], [ 6.62001333, 6.21314705, 11.05561102 ], [ 4.30673197, 8.70055251, 7.25378344 ], [ 0.29446399, 11.00206314, 8.22560968 ], [ 5.16525432, 4.37220046, 9.56339164 ], [ 2.04251358, 1.49653446, 3.65921153 ], [ 1.5319784, 2.67406706, 7.72595064 ], [ 0.31184023, 6.44658328, 0.48881564 ], [ 3.59558647, 11.20997842, 1.34178741 ], [ 5.96243949, 0.72011409, 2.66291176 ], [ 4.45874827, 1.99127648, 4.78960107 ], [ 6.70071474, 6.90337186, 8.20207809 ], [ 7.70447933, 11.29584814, 9.67613665 ], [ 3.64324389, 6.46571798, 4.8510751 ], [ 0.48443507, 1.08569401, 5.7597451 ], [ 1.65051564, 7.31767021, 2.9930465 ], [ 8.62364434, 4.61720756, 2.85474395 ], [ 10.80464684, 3.31145435, 9.87489414 ], [ 3.42337004, 2.45111554, 1.53987895 ], [ 7.8941538, 3.2549677, 11.18888483 ], [ 11.31436935, 2.40775135, 1.51281594 ], [ 3.79405256, 10.46043774, 3.96610868 ], [ 7.68466621, 2.04988232, 5.3414166 ], [ 5.14084423, 8.27506204, 10.36240019 ], [ 6.71477811, 2.36217211, 8.04265986 ], [ 3.9374022, 3.08271423, 7.11340871 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_4285" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1002107882388143725638455
10021078823881437256384553590090189510944982756655425727733570194394872012363481307776308328817638874050346556118849154275741980185165744489855358451824448
2025-04-16T20:09:34
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.602956
[ [ -0.9123, 1.26012332, -0.23348252 ], [ 0.67453399, 0.51234497, -0.28869444 ], [ 0.3097787, -0.07440041, -0.841468 ], [ 0.16543839, 1.11843784, 0.03024232 ], [ -0.56001337, -0.93878534, -0.78289675 ], [ 0.88132537, -0.47295405, -0.83440165 ], [ -0.56942015, 1.04066439, -0.31878455 ], [ -1.03896932, -0.60197732, 0.3183615 ], [ -0.03139172, 0.40004708, -0.34430255 ], [ -0.26338704, 1.15501102, 0.06796784 ], [ -0.95524348, 0.65729474, 1.22857822 ], [ 0.89609723, -1.07675882, 0.11778958 ], [ 0.10245637, 0.5380098, -0.26337036 ], [ 0.79579129, 0.16598148, 0.75130652 ], [ 0.20155117, 0.53980587, 0.15368391 ], [ 0.78634431, 0.59332115, -0.29776676 ], [ -0.8484416, 0.26739096, 0.16548047 ], [ -0.41416888, -0.02651004, 1.10978231 ], [ -0.13596046, -2.736492, 0.87463241 ], [ 1.80023365, -0.38314884, 1.3410076 ], [ 1.10767078, -0.39592347, 0.02355971 ], [ -2.18862796, -0.492983, 1.62278683 ], [ -0.92110858, 0.19052143, -0.65299636 ], [ 1.59656588, -1.50748831, -0.21221992 ], [ -0.17927717, 1.3884887, -1.22282587 ], [ -0.94917399, -0.9334629, 0.27405881 ], [ -0.30972512, 0.63650312, 0.2538038 ], [ 0.06717756, 0.33293662, 0.20116663 ], [ -1.08221233, -0.28283383, -1.21548852 ], [ 0.17481003, -0.07361581, 1.28742614 ], [ -1.10125568, 1.02277895, -0.85606998 ], [ -0.99245085, -1.11993062, -0.33176863 ], [ 0.40904008, 0.2613261, -0.3964917 ], [ -1.16525417, -0.61058943, -0.41341936 ], [ 0.08373745, -0.49523137, 1.01042541 ], [ -0.07003321, -1.01530196, 0.1061692 ], [ 0.37739873, 0.23013152, 0.32204598 ], [ -0.16853747, 0.0953172, -0.25292498 ], [ 0.3362918, -0.33509942, 0.37399547 ], [ -0.20276043, -0.49987027, 0.16435737 ], [ -0.33574594, 0.41246203, 1.09637709 ], [ -0.18690851, 1.6763313, -0.53448874 ], [ 0.06804955, -0.91917563, 0.9586114 ], [ -0.04077135, 0.38212586, -0.41206677 ], [ -0.19947772, -0.37672407, -0.57791373 ], [ -0.03376252, -0.52397325, 0.2737292 ], [ 0.58053198, -0.2680964, -0.46125262 ], [ -0.14621068, -0.41866532, -0.23100556 ], [ -0.06203041, 0.56817642, -0.41446572 ], [ -0.34397503, 1.00949964, -0.23763698 ], [ 0.91291893, -0.14197444, 0.02359016 ], [ 0.11121375, -0.47924184, -1.28451681 ], [ -0.42168902, -0.61319489, 0.23688404 ], [ 0.61455259, 0.90035558, 0.51492904 ], [ 1.2650431, 0.12701634, 0.89538381 ], [ -0.29800814, 0.67329059, -0.2523839 ], [ -0.59232903, -0.14728019, 0.71996024 ], [ -0.18423135, 0.55031183, -0.98574233 ], [ 0.73404961, 0.22284921, -0.29937464 ], [ -0.93483667, -0.03072183, 0.03188734 ], [ 0.29960784, 0.08776368, -0.29929678 ], [ 0.31197178, -0.13199937, 0.13054719 ], [ -0.17807577, -0.296859, -0.02470561 ], [ -0.03403168, 0.32817684, -0.17765759 ], [ -0.20208329, -0.37955962, -0.03015137 ], [ -0.94877404, 0.05317866, -0.33151045 ], [ 0.34018302, 0.18779208, 0.35214789 ], [ 0.51088057, -0.24215889, 0.28320178 ], [ -0.37333104, 0.56410901, 0.10238222 ], [ -0.39981195, 0.11592577, -0.04447668 ], [ 0.2832622, -0.46623746, -0.6189284 ], [ 0.02530182, 0.03506398, 0.76781656 ], [ 0.15444682, 0.38477961, -0.17594351 ], [ -0.15157549, -0.50245778, -0.96424808 ], [ -0.16159527, 0.15802016, 0.15406457 ], [ 0.17181532, -0.14603118, 0.67571732 ], [ 0.77783023, 0.16639046, -0.2965924 ], [ -0.45207759, 0.45244545, -0.27455356 ], [ 0.3383627, -0.40484054, -0.63066289 ], [ -0.38604322, 0.13671667, -0.53364824 ], [ 0.12283267, 0.2937558, 0.21167253 ], [ 0.54537625, 0.39833272, -0.60804892 ], [ -0.10283531, -0.27127776, -0.92246579 ], [ 0.19897535, 0.0482387, -0.08202805 ], [ 0.32943159, -0.51946539, -0.10249001 ], [ 0.33374971, -0.49452165, 0.03876454 ], [ 0.25446469, 0.37674296, -0.54554981 ], [ -0.24360679, 0.18894483, 1.78608045 ], [ -0.09444495, 1.36571719, 0.59493593 ], [ 0.79206842, -0.36373149, 0.25767395 ], [ 0.20980931, 0.64901931, 0.1417692 ], [ 0.44604789, -1.00043016, 0.40612874 ], [ 0.42562674, 0.57791128, 0.37335301 ], [ 1.22443911, -1.89397135, -0.84405468 ], [ -0.11510862, -0.50041893, -0.06159444 ], [ -0.49193312, 0.09767098, 0.19187998 ] ]
[ [ 0.05258944490647258, 0.0014703799939507895, -0.0025706441140949145 ], [ 0.0014703799939507895, 0.029903301108012276, 0.0059964488779038864 ], [ -0.0025706441140949145, 0.0059964488779038864, 0.036600056353786985 ] ]
true
null
null
null
null
null
2.876083
0.999649
null
CO_3985651712170325214045273
398565171217032521404527350092105539616805832086150794755771545564236772168199454209136102703315392625886660200129207481244111425150937688884266835090485
3620420658636863312922829672757645132178262764988939731593788028506715119961780260104346381722897626921063476148689378314938891294278432594750212457818047
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.2654394, 1.41154017, 8.47796716 ], [ 1.03362996, 10.29430608, 6.48647089 ], [ 1.8035977, 5.66359222, 4.19634929 ], [ 2.34134454, 6.97818848, 1.13784257 ], [ 0.01289733, 5.05252325, 10.26440003 ], [ 9.29432171, 8.60234694, 4.7305314 ], [ 7.56343208, 0.54128426, 8.29000764 ], [ 5.99158103, 2.59895486, 6.09228669 ], [ 9.70238314, 2.4060058, 0.00639043 ], [ 9.66023256, 0.72132783, 5.32949588 ], [ 1.46382718, 9.77068311, 9.74605278 ], [ 6.02414805, 6.50106902, 4.36958583 ], [ 4.44474891, 10.62714654, 6.03724104 ], [ 5.96908269, 2.720916, 10.06187524 ], [ 5.18542885, 6.45183611, 9.64735676 ], [ 10.85365667, 6.04570864, 7.17436748 ], [ 7.23509817, 4.82033395, 1.1339835 ], [ 3.96183211, 1.03898, 2.99085695 ], [ 8.40952704, 8.05066351, 8.34446494 ], [ 10.14499018, 5.96985242, 2.01087819 ], [ 2.3324445, 2.11270072, 5.98501861 ], [ 4.29898924, 9.74004325, 0.19597948 ], [ 0.73661139, 2.66294711, 3.09551186 ], [ 9.20687502, 10.47677156, 10.97339133 ], [ 2.9507236, 7.48857139, 6.86820879 ], [ 2.5489026, 1.22519307, 11.26498679 ], [ 2.89973869, 4.089687, 8.56424486 ], [ 3.55891656, 4.14859319, 0.57491762 ], [ 7.19711393, 8.10701941, 0.56320162 ], [ 7.42933019, 11.13544991, 2.22480866 ], [ 3.60316277, 8.47475172, 3.78801108 ], [ 8.73955109, 3.88313965, 4.75358012 ], [ 1.01035, 5.22775764, 8.39653714 ], [ 7.7802261, 7.4167741, 4.96353143 ], [ 6.08277394, 0.41333103, 6.60899795 ], [ 10.64165629, 10.25930094, 5.38712568 ], [ 3.70552175, 8.46036285, 1.74260631 ], [ 0.23140699, 4.78434948, 3.20358615 ], [ 10.2340732, 2.37182522, 4.1801077 ], [ 3.62969318, 6.2284279, 8.20743617 ], [ 9.82467635, 7.77041924, 6.60637617 ], [ 7.98270036, 9.89286972, 8.21528778 ], [ 1.16486695, 6.63922655, 5.86416889 ], [ 8.37631129, 8.55330074, 10.35664603 ], [ 9.31722746, 1.09510819, 7.31459299 ], [ 1.75931944, 8.81512758, 7.93078462 ], [ 3.66840954, 6.09930183, 11.21134102 ], [ 2.80323697, 0.16033094, 6.75569309 ], [ 9.9946552, 4.39120953, 0.51783844 ], [ 1.95716773, 3.67162928, 4.80638036 ], [ 1.84055504, 4.09483198, 10.56365913 ], [ 3.91402129, 2.39986247, 10.5549944 ], [ 8.7338138, 0.80263231, 1.03403193 ], [ 5.48461885, 3.61896828, 0.72566036 ], [ 8.38999977, 9.5504593, 1.27278818 ], [ 10.99205405, 9.70850087, 10.81588576 ], [ 2.91415906, 5.19911755, 2.16614028 ], [ 2.29023104, 8.48743073, 11.04761915 ], [ 6.61042196, 4.39077685, 5.30842506 ], [ 10.30733563, 7.49982923, 3.43726947 ], [ 8.4121163, 10.58811918, 4.07501093 ], [ 0.88151, 0.92310396, 10.23404714 ], [ 3.19135092, 10.87257555, 10.14186311 ], [ 10.04243826, 6.32375134, 9.01620695 ], [ 9.86419088, 4.80216939, 6.07787504 ], [ 8.47961731, 6.71818604, 1.34151006 ], [ 6.04854091, 9.93951948, 1.16234046 ], [ 6.0650569, 5.81568668, 2.54292705 ], [ 5.55603252, 8.25852044, 3.78982732 ], [ 2.37952343, 9.12017506, 5.40873793 ], [ 9.31703123, 0.87403239, 9.87399208 ], [ 6.66206602, 6.11298362, 11.01758326 ], [ 4.50638654, 8.78887758, 6.8174379 ], [ 0.26716543, 10.74611328, 8.32158967 ], [ 4.8616552, 4.39758648, 9.41854095 ], [ 1.89356612, 1.26973645, 3.88464388 ], [ 1.56953484, 2.58692242, 7.94672507 ], [ 0.43776627, 6.25394443, 0.64862632 ], [ 3.35141493, 11.29643547, 1.3740116 ], [ 5.96362728, 0.99772299, 2.76542142 ], [ 4.33812865, 1.74911978, 4.97983273 ], [ 6.7393109, 7.04278244, 8.46997144 ], [ 6.57674407, 0.79085671, 10.05651364 ], [ 3.77653152, 6.60060943, 4.96832191 ], [ 0.34395294, 1.1251486, 6.27232458 ], [ 1.85912905, 7.42522991, 3.13215537 ], [ 8.60137713, 4.55964449, 2.9004239 ], [ 10.61912284, 3.17333002, 9.46846054 ], [ 2.77700113, 2.38368908, 1.64277212 ], [ 7.70275123, 3.30833624, 11.02831586 ], [ 11.18261732, 2.02106198, 1.40261271 ], [ 4.00383121, 10.59773298, 4.02907912 ], [ 7.83834387, 2.04846794, 5.18094779 ], [ 5.29167353, 8.4040185, 10.5710358 ], [ 6.68679106, 2.59261744, 8.05344638 ], [ 3.93796856, 3.2257565, 7.02496536 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2199" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1002175174351381559135381
10021751743513815591353819102580656599103332964512351915194769017416911842630883787263998556642245224377806770170790640510001659197187565906705446826295877
2025-04-16T17:08:25
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.097549
[ [ -0.38069725, -0.0921801, -0.89770307 ], [ 0.61350817, 0.34654155, -0.07529149 ], [ 0.11126711, 0.52691236, 0.08891218 ], [ 0.59204225, -0.95043204, 0.57279635 ], [ 1.02292964, 0.83818237, 0.78976176 ], [ 1.94116846, 0.62453056, 0.03108331 ], [ -0.03744177, 0.32066208, -0.79670157 ], [ 0.06299189, -0.41151564, -0.60658129 ], [ -0.0233288, 0.22446129, 0.27658935 ], [ 0.52712838, 1.26220287, 0.35714503 ], [ -0.84606666, 0.1261508, 0.35984154 ], [ 0.40401426, -0.59656485, 1.21216442 ], [ -0.1482315, -2.01196694, 1.69123095 ], [ 0.64211125, -0.4303067, 0.58863192 ], [ 0.50268811, 0.48750667, -0.73287374 ], [ 0.33719298, -1.11201091, 0.27934895 ], [ 0.4088958, 0.27698895, 1.00326991 ], [ -0.50704858, -0.32517073, 0.10947931 ], [ -1.62009785, -0.47524844, 0.34266494 ], [ -1.1799354, 0.40360854, -0.27849511 ], [ -0.40603109, -0.17230968, -0.70234808 ], [ 1.17877609, 0.14282641, 1.1535138 ], [ -0.71588953, -0.58361325, 0.70898662 ], [ 0.18457343, -0.55117412, -0.146183 ], [ 1.60921333, -0.33759249, -1.62579976 ], [ -0.42786147, -0.65826739, -0.15475279 ], [ 0.05766779, 0.40501089, 0.31207582 ], [ 0.8676338, 1.12332305, 1.30303028 ], [ 0.32053649, -0.04362053, 0.445544 ], [ -0.15407359, 0.10636604, -1.31119678 ], [ -1.01161176, 0.91699246, 1.19971341 ], [ 0.40194266, -0.83066473, 0.43981933 ], [ 0.19481537, -0.4136665, -0.37944712 ], [ -1.58561599, -1.4852041, 0.45035282 ], [ 0.79093244, 0.38083224, -0.12763587 ], [ -0.12843989, 0.21465743, 0.0972439 ], [ 0.64563577, 0.22983357, 0.79196353 ], [ 0.95616209, -0.25301148, 0.23756605 ], [ -0.2671052, -0.75926445, -0.18884778 ], [ -0.50085668, -0.35314766, -0.07529433 ], [ -0.89268129, 1.08918261, -0.40630694 ], [ 0.01014333, -0.00456882, -0.12927086 ], [ -0.04751105, 0.24888397, 0.96707789 ], [ -0.07901981, 0.02484676, 1.40113192 ], [ -0.22235432, -0.1284731, 0.44267645 ], [ -0.60478844, 0.49697651, 0.42668446 ], [ -0.03236753, -0.05622886, 0.39871116 ], [ -0.01384392, 0.18509543, -0.49675059 ], [ -0.19478375, 0.00993435, -0.20077875 ], [ 0.36206221, -0.63386985, 0.15651729 ], [ -0.57659595, -0.46606509, -0.5134853 ], [ -1.09308982, -0.83626055, 0.05468008 ], [ -0.52431936, 0.20014492, 0.720099 ], [ 0.20420659, 0.30005534, -0.30006877 ], [ -0.08456083, 1.24905393, -0.31117492 ], [ 0.41792685, -0.65342727, -0.72981503 ], [ 0.22848349, -0.23038634, -0.12670247 ], [ -0.25995049, 1.01201069, -0.97299793 ], [ 0.3505827, -0.61882869, -0.38518207 ], [ -0.21129745, 0.01229992, -0.0503468 ], [ 0.0711759, 0.18705532, -0.28900647 ], [ 0.11198944, 0.06922865, 0.57903706 ], [ -0.02306294, 0.28293222, 0.26837897 ], [ -0.64301265, 0.34667845, -1.08484076 ], [ -0.0312615, 0.71091445, 0.02919322 ], [ -0.29553788, -0.43159269, -0.2055602 ], [ 0.20962696, 0.51656297, 0.07790275 ], [ 0.07973189, -0.08835867, -0.71339141 ], [ -0.26717563, 0.35170828, -0.57469057 ], [ -1.22836415, 0.85027397, 0.33976154 ], [ 0.39352604, -0.73181405, -0.27030647 ], [ -0.58802846, 0.51597105, -0.33738032 ], [ 0.51949106, 1.06712969, 0.23252904 ], [ -0.58604359, -0.89459645, 0.23502963 ], [ 0.01964991, -0.55282299, -0.20145524 ], [ 0.02109366, 0.5821547, -0.04531688 ], [ 0.47881787, 0.29094699, -0.88756841 ], [ -0.60762708, 0.00928512, -0.26612895 ], [ 0.0565624, 0.53226432, -1.25663683 ], [ 0.41195464, -0.85500684, -0.18469392 ], [ -0.26811862, 0.27322153, 0.88331023 ], [ 1.1116435, -0.06405168, 0.07404043 ], [ -0.43007937, 0.33516801, 0.54234562 ], [ 0.76596829, 0.1187984, -1.36582643 ], [ 0.95970334, -0.47427184, 0.43943149 ], [ -0.43207027, -0.01235766, 0.41481306 ], [ -0.15912592, 0.2257621, -0.59613363 ], [ 0.3755893, 0.10771628, -0.00285997 ], [ -0.07215853, -0.40338615, -0.81117353 ], [ -0.81902725, 0.36179339, -0.10408216 ], [ -0.0414355, -0.24258518, -0.6892063 ], [ 0.3314411, 0.34283452, -0.9901541 ], [ -0.28548641, 0.74910816, -0.00185854 ], [ 0.0215163, -0.86673716, 0.14665645 ], [ 0.2303187, -0.12485181, -0.63178634 ], [ -0.50104834, -0.33330536, 0.55403496 ] ]
[ [ 0.04007756260226663, -0.0012392458448236522, -0.0058581338525046595 ], [ -0.0012392458448236522, 0.03242888857288211, 0.005994864801612264 ], [ -0.0058581338525046595, 0.005994864801612264, 0.03412618314371549 ] ]
true
null
null
null
null
null
2.632536
0.960973
null
CO_1235755585590175236892153
12357555855901752368921530307616748735848180278249538787342947530456620674631658563984755943435688462027253314720351097213411746102871999826169914085323019
7567860265643926316510866264105519907529519766562848848162843709169014630654410350568327616686907013193113106359715771167726729111570955112267137767486923
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.23681529, 1.51658992, 8.50676405 ], [ 0.98472595, 10.30254187, 6.34940111 ], [ 1.98505712, 5.59171709, 3.98084367 ], [ 2.20478402, 7.07669258, 0.93143616 ], [ 10.99609043, 5.0246717, 10.16753758 ], [ 9.20751423, 8.52558164, 4.70864825 ], [ 7.59125497, 0.33771126, 8.22651344 ], [ 5.87802437, 2.78467611, 6.44550844 ], [ 9.7397736, 2.30279676, 0.15122764 ], [ 9.61869582, 0.7051788, 5.33722376 ], [ 1.47201709, 10.08013598, 9.72433154 ], [ 5.94419982, 6.48579576, 4.482927 ], [ 4.48970139, 10.93135394, 5.89407766 ], [ 6.14526095, 2.70771401, 10.23455198 ], [ 5.1693154, 6.47528624, 9.64907783 ], [ 10.9270529, 5.94440579, 7.00537838 ], [ 7.28485484, 4.84594451, 1.2552506 ], [ 3.9723968, 1.03115446, 3.02411416 ], [ 8.4927699, 7.91512752, 8.26569669 ], [ 10.28498492, 5.91687125, 2.07575448 ], [ 2.37830697, 2.14144515, 6.0120755 ], [ 4.12012407, 9.56274744, 0.10514005 ], [ 0.7487774, 2.70564569, 3.17553996 ], [ 9.4730473, 10.40830289, 11.22424221 ], [ 2.75555905, 7.63744135, 6.81859589 ], [ 2.68281064, 1.29145112, 0.0491391 ], [ 2.82991795, 4.30226598, 8.55983438 ], [ 3.64759341, 4.18391907, 0.43653712 ], [ 7.28387506, 8.09555017, 0.30233564 ], [ 7.39628936, 10.84766288, 2.38144673 ], [ 3.52036822, 8.45642991, 3.67902034 ], [ 8.60103373, 3.82875169, 4.80706943 ], [ 0.98715501, 5.40468773, 8.5225119 ], [ 7.64767182, 7.53761577, 4.94967029 ], [ 5.92646749, 0.51412087, 7.01001511 ], [ 10.53865787, 10.10129811, 5.42835437 ], [ 3.56149528, 8.45015946, 1.6488289 ], [ 0.2131859, 4.75166962, 3.11846259 ], [ 10.30013185, 2.38072425, 4.2438516 ], [ 3.66365555, 6.3143681, 8.15750321 ], [ 9.86402706, 7.56610563, 6.68787689 ], [ 8.03599332, 9.79373331, 7.75530233 ], [ 1.13076693, 6.30955587, 5.77301438 ], [ 8.5406215, 8.81319011, 10.10210364 ], [ 9.313948, 1.06653347, 7.31498239 ], [ 1.68022863, 8.85713166, 7.92092519 ], [ 3.65663655, 6.19088437, 11.11193622 ], [ 2.77042943, 0.1501221, 6.70505736 ], [ 10.02495914, 4.4001593, 0.53952796 ], [ 1.91736792, 3.72499532, 4.78196575 ], [ 2.14492615, 3.87388398, 10.47205371 ], [ 4.28662304, 2.17465444, 10.73762858 ], [ 8.81950985, 0.52344464, 1.18727386 ], [ 5.59109601, 3.78453868, 0.82604947 ], [ 8.60455518, 9.23793057, 1.41337771 ], [ 0.03275724, 10.13081612, 11.2101845 ], [ 2.78702405, 5.23063421, 2.02544924 ], [ 2.36818153, 8.52766367, 10.83157265 ], [ 6.67094453, 4.48615105, 5.58793087 ], [ 10.19234725, 7.38947475, 3.48935301 ], [ 8.33603168, 10.46892346, 4.14905215 ], [ 1.17495535, 0.96928276, 10.04597614 ], [ 3.26889456, 10.88884954, 10.14666095 ], [ 9.91747988, 6.26143383, 9.09723193 ], [ 9.88139594, 4.49834992, 6.1766139 ], [ 8.4792031, 6.6597123, 1.30073569 ], [ 6.11062243, 9.60036823, 1.21296565 ], [ 6.21281057, 5.52035463, 2.87993033 ], [ 5.43665995, 8.15897945, 3.74160909 ], [ 2.07426136, 8.88350912, 5.24070698 ], [ 9.57551211, 0.7936857, 10.01966813 ], [ 6.6650398, 6.08465827, 11.08076715 ], [ 4.27491429, 8.89353884, 6.43825085 ], [ 0.3395573, 10.88774344, 8.19603502 ], [ 4.71118505, 4.41966483, 9.64925106 ], [ 1.96789523, 1.24077279, 4.04285494 ], [ 1.55466209, 2.70295708, 7.91049441 ], [ 0.36364608, 6.33720122, 0.4958454 ], [ 3.3644634, 11.20667007, 1.43884246 ], [ 5.94443548, 0.90549976, 2.6776276 ], [ 4.4784601, 1.61453038, 5.01632794 ], [ 6.70934389, 7.06442392, 8.36768078 ], [ 6.77280819, 0.76267865, 9.93272492 ], [ 3.65462521, 6.51226125, 5.01272627 ], [ 0.25928505, 1.12470007, 6.17115373 ], [ 1.82805605, 7.36088372, 2.95176025 ], [ 8.74957276, 4.53736221, 2.97175974 ], [ 10.49983988, 3.12625981, 9.65734681 ], [ 2.94521585, 2.51974464, 1.82857993 ], [ 7.88351807, 3.07861678, 0.04497503 ], [ 11.32357869, 2.12296495, 1.46567707 ], [ 3.92196999, 10.48435567, 4.04812704 ], [ 7.87078853, 1.97602475, 5.29508361 ], [ 5.41138168, 8.4417254, 10.38458436 ], [ 6.59808714, 2.85911024, 8.27480078 ], [ 3.95781114, 3.39425105, 6.92006584 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1964" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1002447941741949726221248
10024479417419497262212485363756601168729113759967844851718746101495372034089322378474322162048700233122685858934679816152977615994477810340382150271867101
2025-04-16T22:04:30
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.194695
[ [ -0.07762932, -0.76788899, -0.64293935 ], [ -0.86968528, -1.58986418, 0.77029771 ], [ 0.75969197, 0.95520986, 0.32915943 ], [ 1.30439126, 0.14341873, -0.92593713 ], [ -0.07638042, 1.18063736, -0.06740026 ], [ 0.5329103, -0.99333082, 0.10814739 ], [ 0.87021546, -0.71464872, -1.62975235 ], [ 0.814215, -0.35133341, -1.18517412 ], [ 0.08970383, 0.00551781, -0.61412046 ], [ 0.28469812, -0.92111622, 0.66285448 ], [ -0.84531809, -0.36097493, -0.95339858 ], [ -0.52799903, 0.18224608, -0.54750912 ], [ 1.68865144, 0.21154277, 0.51734589 ], [ 1.28867511, 0.84092995, -0.18042605 ], [ 0.36935149, 0.79509047, -0.82411626 ], [ -1.39209607, 1.05546864, -0.82401195 ], [ -1.18874431, -0.41764356, -0.48977828 ], [ 1.27898973, 1.54660473, -0.32084636 ], [ -0.48066308, 0.47743702, -0.87070692 ], [ -1.72054811, -0.5642676, 0.27638127 ], [ -1.0965031, 0.22898432, 0.32893274 ], [ 0.86702747, -0.94997664, 0.78412994 ], [ -0.96650268, 0.57624547, -0.84945194 ], [ -0.83239478, 1.0116797, -0.93550782 ], [ -0.42539212, -0.63517116, -0.24578217 ], [ -0.96423683, -0.80061734, 0.2226927 ], [ -0.09097357, 0.92137027, -1.30571918 ], [ -0.29972904, 1.60960487, 0.64441837 ], [ -0.67361666, -0.43638565, -0.3645465 ], [ -0.69440362, 0.0341501, -0.44847267 ], [ 1.14608645, -0.33262731, 0.58133558 ], [ -0.44240844, -1.14234505, 0.28304722 ], [ 0.81434215, -0.86048717, 0.56723263 ], [ 0.67780306, 0.42278107, -0.53497172 ], [ -1.37750703, -0.83247664, 0.14243071 ], [ 0.720398, 0.2356942, 0.35491322 ], [ 0.32550068, -0.15240204, -0.65804798 ], [ -0.25828317, 0.32542391, -0.03456539 ], [ 0.73168652, 0.46416504, -1.05423477 ], [ -0.1029473, 0.05830313, -0.28005366 ], [ -0.28120635, -0.02052915, 0.68958264 ], [ 0.47415938, -1.26047472, 0.60815389 ], [ 0.51711583, -0.61836906, -0.3900283 ], [ 0.31124888, 0.08216138, 0.06823232 ], [ 0.64489356, 0.545022, 0.1976107 ], [ -0.48875001, 0.96560409, 0.51291335 ], [ -0.56428034, -0.28273539, 0.36504634 ], [ -0.29385288, 0.5387739, 0.2485682 ], [ 0.2099112, -0.07440439, 0.57506425 ], [ -0.33866587, -0.15593939, -0.4607319 ], [ -0.15818481, -0.30266556, 0.48971645 ], [ -0.66374858, -0.46982072, -0.19626472 ], [ -0.32583121, -0.82880525, 0.08520568 ], [ 0.48083116, -0.22320454, 0.77462301 ], [ -0.14767316, 0.6864746, -0.37404177 ], [ 0.86455944, -0.45134361, -0.33154983 ], [ -0.10602582, 0.46278409, -0.28197971 ], [ 0.03224263, -1.18751049, 1.84973108 ], [ -0.18007617, -0.19293717, -0.47745 ], [ -0.29371904, -0.21222523, 0.57279174 ], [ -0.97023668, -0.04019909, -0.74770067 ], [ 0.18426734, 0.82463958, 0.58676568 ], [ 0.02775482, 0.26642485, -0.74040241 ], [ -0.12038455, 0.04239162, -0.06722578 ], [ 1.47057668, 0.72432611, 1.07391189 ], [ -0.18030801, 0.40978441, 0.07548505 ], [ 0.71631515, -0.17805215, 0.02680295 ], [ 0.5143842, -0.16117719, 0.23361574 ], [ -0.50638088, 0.22148057, 0.0609044 ], [ 0.35512522, 0.3793335, -0.59435493 ], [ 0.11711358, -0.26063447, 0.99228192 ], [ 0.51477851, 0.89450825, 0.01846266 ], [ 0.28142167, 1.03658628, -0.10880628 ], [ 0.12442287, 0.03264202, -1.23236467 ], [ -0.07148357, 0.53006595, -0.22633356 ], [ -0.11666951, 0.15304784, 0.70368742 ], [ 0.355359, -0.44592048, 0.20322575 ], [ -0.06696254, 0.141484, -0.48480474 ], [ -0.13364838, 0.5893081, -0.17301705 ], [ -0.30584822, -0.41332303, 0.76174972 ], [ -0.67340242, -0.06652122, 0.35006506 ], [ -0.07285047, 0.45299198, 0.49715076 ], [ -0.94346476, 0.05314899, 1.5815918 ], [ 0.04063332, 0.03426506, 0.155991 ], [ -0.04114129, 0.73010765, 0.665366 ], [ -0.36990438, -1.56917879, -0.24795547 ], [ 1.29548361, -0.05322167, 0.27180324 ], [ -0.26294859, -0.06291182, -0.08511473 ], [ 0.57579734, -0.34097514, -0.08940055 ], [ -0.45671748, -0.03792538, 0.15007222 ], [ 0.18057118, -0.11529647, 0.32622259 ], [ -0.34702475, -0.75191829, 1.05701835 ], [ -0.21077196, 0.47964176, -0.16683593 ], [ -0.09501289, -0.81013489, -0.14022065 ], [ 0.07460766, 0.17181976, 0.84495488 ], [ 0.07577808, -0.32265462, 0.08696053 ] ]
[ [ 0.050518842304405204, -0.004698807642219217, -0.0029846152901746303 ], [ -0.004698807642219217, 0.04062955032853766, 0.008158229330217924 ], [ -0.0029846152901746303, 0.008158229330217924, 0.03563032128848301 ] ]
true
null
null
null
null
null
2.198346
1.023374
null
CO_6941971071183931797351875
6941971071183931797351875639315760692459852882957160095133162879931164097900225723907152596903904939016634180070173875914146082158857306255215903387885413
5142840741062679806509706003262470255974350260314124549087456997322147899160855260913325105423903447641324911486108160206819667121191828278866861613310052
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.2576628, 1.45291558, 8.39670913 ], [ 1.05390601, 10.3751141, 6.32543446 ], [ 1.99135567, 5.56079863, 3.98689115 ], [ 2.18284831, 7.15451278, 0.84260705 ], [ 11.20699954, 4.93301087, 10.13724349 ], [ 9.1147089, 8.60716018, 4.75008076 ], [ 7.58705691, 0.4470233, 8.38703799 ], [ 5.87328363, 2.66591964, 6.42203962 ], [ 9.66878694, 2.35879987, 0.08983632 ], [ 9.5881841, 0.78069365, 5.34074453 ], [ 1.4508553, 9.97329197, 9.73762711 ], [ 5.7937759, 6.40775985, 4.48315303 ], [ 4.60977605, 10.50152833, 5.95269076 ], [ 5.94084832, 2.54682238, 10.26595048 ], [ 5.17774005, 6.36566026, 9.75975678 ], [ 10.87436641, 5.95507574, 6.97314241 ], [ 7.30947192, 4.84787768, 1.27442156 ], [ 4.07449181, 1.03789214, 3.04685778 ], [ 8.44959423, 7.86729891, 8.42438291 ], [ 10.36667653, 6.00190995, 2.0513299 ], [ 2.63958376, 2.09910537, 5.902941 ], [ 4.46893263, 9.92150889, 0.14886339 ], [ 0.76440346, 2.58698564, 3.17953499 ], [ 9.51691929, 10.33978811, 0.02878828 ], [ 2.93264005, 7.50938276, 6.73215663 ], [ 2.44552475, 1.27731263, 0.09608218 ], [ 2.79556551, 4.20544454, 8.58997008 ], [ 3.59898284, 4.13683674, 0.52182089 ], [ 7.29595803, 8.11626297, 0.55652602 ], [ 7.52093391, 11.12590952, 2.40405587 ], [ 3.21617, 8.88331086, 3.37357213 ], [ 8.44562934, 3.90440046, 4.71590336 ], [ 0.88189782, 5.24474811, 8.27380785 ], [ 7.33633361, 7.57834573, 4.94169905 ], [ 6.15705331, 0.49308042, 6.69765316 ], [ 10.52944071, 10.06742842, 5.39309035 ], [ 3.29330441, 8.84474167, 1.34586095 ], [ 0.26960978, 4.67687974, 3.07869575 ], [ 10.31606822, 2.24610663, 4.24798247 ], [ 3.55688393, 6.17208729, 8.22114312 ], [ 9.62486669, 7.65403767, 6.56877963 ], [ 7.86014895, 9.8752287, 7.93010337 ], [ 1.07559281, 6.59149968, 5.84049716 ], [ 8.48980983, 8.72429268, 10.38879442 ], [ 9.35225933, 1.05050306, 7.31913093 ], [ 1.88015839, 8.86089047, 7.72876671 ], [ 3.74625636, 6.21716508, 11.23793544 ], [ 2.99180455, 0.07223722, 6.52633165 ], [ 9.91973684, 4.44916052, 0.32240912 ], [ 1.99985748, 3.66478635, 4.76736286 ], [ 1.93246296, 4.18635651, 10.42857882 ], [ 3.96844721, 2.21561745, 10.72312608 ], [ 8.91617811, 0.69224917, 1.23244886 ], [ 5.50812336, 3.77230118, 0.70333559 ], [ 8.60324605, 9.35962932, 1.61713142 ], [ 0.03079837, 10.07089073, 11.29365588 ], [ 2.82920918, 5.24535912, 2.14365532 ], [ 1.99824223, 8.24150028, 10.3603415 ], [ 6.61721969, 4.46616844, 5.52311768 ], [ 10.08832169, 7.5101841, 3.37722772 ], [ 8.44367589, 10.67734608, 4.21738691 ], [ 1.07943387, 0.87248058, 9.98353422 ], [ 3.16756622, 10.8605473, 10.32094196 ], [ 9.99159372, 6.31145198, 8.9275199 ], [ 9.66842508, 4.72008804, 5.92178159 ], [ 8.52802678, 6.58319931, 1.2447455 ], [ 6.14810727, 9.90629501, 1.33549679 ], [ 6.10475293, 5.62709146, 2.72859392 ], [ 4.87297127, 7.94873289, 3.57176869 ], [ 2.29911556, 9.1321223, 5.19756348 ], [ 9.35340487, 0.65829349, 9.91156291 ], [ 6.53991601, 6.0832712, 11.17237269 ], [ 4.58552832, 8.62069458, 6.58521982 ], [ 0.20512957, 10.70798153, 8.25714752 ], [ 4.69599428, 4.28353053, 9.63996807 ], [ 2.1320662, 1.19178823, 3.8274949 ], [ 1.55257711, 2.69532005, 7.70521552 ], [ 0.35140722, 6.32075604, 0.55843766 ], [ 3.4358245, 0.03175209, 1.41891594 ], [ 6.05915455, 1.14248282, 2.34527034 ], [ 4.56954165, 1.91356459, 4.90393392 ], [ 6.84078561, 6.81817726, 8.45443013 ], [ 6.38370959, 0.59467885, 9.91019849 ], [ 3.66444454, 6.16842909, 5.07456307 ], [ 0.49379192, 0.95825423, 6.07465428 ], [ 1.78092161, 7.57366788, 2.90618826 ], [ 8.55773921, 4.43629649, 2.80700269 ], [ 10.67936569, 3.03147146, 9.65443931 ], [ 2.61531303, 2.63828732, 1.67950411 ], [ 7.7616445, 3.05397818, 11.2056699 ], [ 11.30829875, 2.13522545, 1.34711921 ], [ 4.4410242, 10.63112831, 3.90882443 ], [ 7.88258894, 2.06706404, 5.30843968 ], [ 5.50698009, 8.44907816, 10.60448676 ], [ 6.64755524, 2.57032825, 8.25048541 ], [ 3.98714527, 3.24164483, 7.06764639 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1238" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1000268582168442740946955
10002685821684427409469551249180040421136979753973411890397021268414210078638015049375605581701061134384700746478346028793810702951514222063223356407424590
2025-04-16T18:22:11
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.661288
[ [ 0.44483226, 0.6365641, -0.07126404 ], [ -0.48385802, -0.09162335, 0.00308748 ], [ 0.09850469, -0.50741205, 0.08874055 ], [ -0.2525181, 0.71965974, 0.48245086 ], [ 0.31679074, 0.40056166, -0.76788576 ], [ 0.39754214, 1.01655425, -1.53919249 ], [ -0.65779678, 0.00644423, -1.00749379 ], [ -0.08055927, 0.26535412, 0.044806 ], [ 0.41230834, 0.5479722, 0.46507298 ], [ 0.5798046, 0.02892325, 0.67556068 ], [ -0.57909395, 0.31741739, -0.69771239 ], [ -0.09641055, 0.37389642, 0.49410543 ], [ 0.53353271, -0.10457892, -0.22888386 ], [ 0.20521339, -0.12654568, -0.18852718 ], [ -0.65522312, -0.14160105, 0.99844322 ], [ -0.45342395, -0.07653081, 0.12244625 ], [ 0.05453989, -0.83689689, -1.15454835 ], [ -0.19648945, 1.63021436, -1.00701291 ], [ 0.52228835, -1.08136736, -0.60601511 ], [ 0.46452693, 0.38850783, 0.33107078 ], [ -0.62878616, 0.02471432, -0.57885213 ], [ -0.10586335, -1.16749853, -0.78653419 ], [ 0.03218824, -0.35388491, 0.01481577 ], [ 1.18623996, 0.31929077, 0.28937838 ], [ 0.47192312, -0.22777466, 1.0842834 ], [ -0.36986005, -0.44688995, 0.64182522 ], [ -0.63054982, 0.47530044, 1.68081604 ], [ 0.9270261, 0.7075869, -0.97592246 ], [ 0.17577187, -0.03357605, 0.58813172 ], [ 0.949539, -0.14692264, -0.052623 ], [ -0.35219327, -0.96470521, -0.03172398 ], [ 0.2038724, 0.29078699, 0.9072925 ], [ -0.42048946, 0.14494427, 0.27038752 ], [ -1.40693851, -0.48806502, -0.31139078 ], [ -0.95420651, -0.28019127, -0.02001413 ], [ 0.13082489, -0.53492132, 0.43968374 ], [ 0.93758119, 0.29200366, -1.02641703 ], [ 0.28183991, -0.25757762, 0.13989099 ], [ -0.29567181, 0.22495166, -0.49461541 ], [ 0.46940999, 2.0436352, -0.52627074 ], [ 1.4320616, -0.59823175, 0.97115412 ], [ 0.19224592, 1.03282657, 0.05766677 ], [ 0.10508614, 0.42397477, -0.39517999 ], [ -0.7356312, -1.01111299, 0.01078534 ], [ -0.41648643, -0.92681406, 0.53748574 ], [ -0.38822382, -0.40146417, 0.75560401 ], [ -0.08934015, -0.39657919, 0.44240448 ], [ -0.337936, 0.57089628, 0.1900631 ], [ 0.09658434, -0.48883156, -0.58297936 ], [ 0.89218606, 0.35449524, 0.82112657 ], [ -0.25373029, 0.31649888, 0.45479697 ], [ 0.04536298, -0.61590586, -0.07128129 ], [ -0.07983162, -0.07508939, 0.03946991 ], [ 0.11549632, 0.38967979, 0.25498634 ], [ -0.56960391, 0.05077067, 0.37813974 ], [ -0.27090484, 0.37944615, -0.53451707 ], [ -0.6145157, -0.07599155, -0.51469059 ], [ 0.15114707, -0.726712, -0.23949914 ], [ -1.15781573, 0.13473969, -0.34342755 ], [ 0.4355822, 0.25053481, 0.35143331 ], [ -0.49232563, 0.47241613, 0.09246073 ], [ -0.19407425, -0.46156744, -0.10997406 ], [ -0.78757108, 0.50520479, 0.8350224 ], [ -0.49282899, -0.09004643, 0.514517 ], [ -0.0702068, 0.22716491, -0.07090224 ], [ -0.89574278, 0.82277214, -1.44781202 ], [ 0.81159903, 0.16367593, 0.30739671 ], [ -0.89054406, -0.09087802, 1.04269132 ], [ -0.05665587, 0.55563458, 0.31076502 ], [ -0.20719889, -0.08910592, -0.4704582 ], [ -0.41417869, 0.30349723, 0.25305024 ], [ 1.20652623, 0.29393254, 0.32594662 ], [ -0.06719068, -0.37298875, -0.50962997 ], [ 0.45767244, -0.75822455, -0.8370147 ], [ 0.53592171, 0.06727353, -0.21119396 ], [ -0.67391236, -0.15797327, 0.49572211 ], [ 0.00489714, -1.23340698, -0.58971443 ], [ 0.84877944, 0.16725719, 0.22423612 ], [ -0.18631286, 0.26666275, -1.05816704 ], [ -0.03955548, 0.0627305, 0.10384056 ], [ 0.14458057, 0.49127875, 1.22226839 ], [ 0.7126965, 0.16455312, -0.71221402 ], [ 0.42825052, -0.00357292, 0.47903416 ], [ -0.24432335, 0.23039648, 0.22331867 ], [ 0.60666227, 0.42237632, -0.30349263 ], [ -0.00413977, -0.23798243, 0.74407786 ], [ -0.09793204, -0.54618407, -0.25722806 ], [ -0.04403365, -1.27807071, 0.05319943 ], [ -0.64359933, 0.0072297, -0.09334826 ], [ 0.20358923, -0.1960885, 0.15662355 ], [ -0.4655384, -0.00376494, -0.95505228 ], [ 0.32474219, -0.37311422, 1.70926197 ], [ 0.79102649, -0.5005428, -0.49763073 ], [ -0.87999815, 0.54472232, -0.12986777 ], [ 0.59627512, 0.06331829, 0.25889348 ], [ 0.51024118, -0.95788368, -1.34775033 ] ]
[ [ 0.020764468204128726, -0.007348596588633982, 0.005768883517589274 ], [ -0.007348596588633982, 0.010616805774825598, 0.0071902225387909 ], [ 0.005768883517589274, 0.0071902225387909, 0.018960472169935686 ] ]
true
null
null
null
null
null
2.161886
0.925248
null
CO_2364180802955274465434130
2364180802955274465434130967618410931813198940115760409491682638959810335998763789161540364836033991652293135603199400183883866736480503466791234642038212
2610308600744451067380203613557432164995259065378136795608896685105636236676290433665293565930410188990453558058956795234570538210201375083125091816240182
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.13077644, 1.62995647, 8.83175052 ], [ 1.11030995, 10.46540077, 6.46198977 ], [ 1.84212339, 5.71334798, 4.12118327 ], [ 2.17375737, 6.9813347, 0.95289853 ], [ 10.6721653, 5.37990819, 10.34354295 ], [ 9.11103484, 8.57051668, 5.06345037 ], [ 7.64560373, 0.29831297, 7.79852525 ], [ 5.86923547, 2.47750218, 6.10700185 ], [ 9.62239356, 2.43929825, 0.21481803 ], [ 9.70191194, 0.60673281, 5.22655739 ], [ 1.49054895, 10.04802089, 9.82645555 ], [ 6.01609942, 6.38666649, 4.54169474 ], [ 4.56813724, 10.20642173, 5.95251062 ], [ 6.19480088, 3.02042062, 9.95964983 ], [ 5.13865922, 6.48971397, 9.45940188 ], [ 10.87079341, 5.93480275, 7.1965283 ], [ 7.28205916, 5.08410743, 1.27251887 ], [ 4.00445332, 0.86790208, 3.00768564 ], [ 8.2271326, 7.95153345, 8.21605841 ], [ 10.05728903, 6.11177397, 2.25635093 ], [ 2.4826663, 2.12374997, 5.84132863 ], [ 4.21172156, 9.51550129, 0.34259475 ], [ 0.50735022, 2.85128685, 3.35848366 ], [ 9.20893575, 10.54589281, 10.83386349 ], [ 2.7631622, 7.60076896, 6.86852488 ], [ 3.36729182, 1.17312631, 10.97454139 ], [ 2.92666382, 4.12553722, 8.50213887 ], [ 3.65933604, 4.11217537, 0.82507536 ], [ 7.22988466, 8.14167651, 0.27169023 ], [ 7.44484759, 10.90982156, 2.25371284 ], [ 3.44488078, 8.45944754, 3.70477083 ], [ 8.60671165, 3.83093875, 4.85973133 ], [ 0.79170065, 5.40315065, 8.76141531 ], [ 7.65583375, 7.28254101, 5.10257822 ], [ 6.03821527, 0.21359297, 6.44587416 ], [ 10.67240696, 10.13739712, 5.44431193 ], [ 3.7280219, 8.06987423, 1.80309025 ], [ 0.11815385, 4.91478649, 3.18314334 ], [ 10.13925913, 2.34035309, 4.32217562 ], [ 3.42261923, 6.03214694, 8.11482332 ], [ 9.65822327, 7.5985998, 6.70562961 ], [ 7.95880011, 9.59172175, 7.14520328 ], [ 1.17485837, 6.38886533, 6.07246439 ], [ 8.47271127, 8.7534265, 10.02278081 ], [ 9.38223914, 1.13772656, 7.11658235 ], [ 1.68522485, 8.95713161, 7.9309907 ], [ 3.35767552, 5.96252345, 11.03206742 ], [ 3.00135276, 0.0791104, 6.41247691 ], [ 9.46135226, 4.79828336, 0.67822885 ], [ 1.65250579, 3.76496904, 4.86870445 ], [ 2.95800295, 3.17875676, 10.35297095 ], [ 5.20427862, 1.50630643, 10.47962989 ], [ 8.6324874, 0.75818353, 1.05363387 ], [ 5.59716955, 3.91362544, 0.71201618 ], [ 8.57627186, 9.52038183, 1.09106252 ], [ 11.10595546, 9.83345098, 10.78239549 ], [ 2.88250067, 5.12643542, 2.37069182 ], [ 2.23384137, 8.71905559, 11.21986379 ], [ 6.71659979, 4.45560386, 5.47252013 ], [ 9.94607793, 7.54349026, 3.63551362 ], [ 8.53502346, 10.52812128, 4.02306584 ], [ 1.50820164, 0.90978868, 10.13626337 ], [ 3.59129404, 10.57797708, 10.00235045 ], [ 9.67638273, 6.36512788, 8.8988269 ], [ 9.85130544, 4.55744191, 6.23861339 ], [ 8.31074219, 6.88731959, 1.53724041 ], [ 6.05551198, 9.58602389, 1.29400061 ], [ 6.17948707, 5.98577758, 2.66414328 ], [ 5.26190207, 8.38160423, 4.57352444 ], [ 2.38195169, 9.03062935, 5.43801349 ], [ 10.06722018, 1.02152252, 10.16801036 ], [ 6.52718544, 6.12016679, 11.0024258 ], [ 4.36295816, 8.82440784, 7.29891844 ], [ 0.32541553, 11.06284754, 8.27932671 ], [ 4.96827092, 4.44621948, 9.31869588 ], [ 2.11758896, 1.60004, 3.66253539 ], [ 1.43858222, 2.91158113, 7.81503184 ], [ 0.1472018, 6.42378833, 0.58594433 ], [ 3.519717, 11.10986631, 1.30124506 ], [ 5.99617912, 0.77488363, 2.7015956 ], [ 4.40462201, 1.88950017, 4.78675123 ], [ 6.57113402, 6.8995052, 8.24474155 ], [ 7.63891975, 11.19286762, 9.62295585 ], [ 3.67072111, 6.47682208, 4.84570342 ], [ 0.53673205, 1.01984813, 5.91602878 ], [ 1.63909149, 7.40053919, 2.97487231 ], [ 8.60639589, 4.79855923, 3.14101701 ], [ 10.73604278, 3.4531552, 10.0018745 ], [ 3.58706438, 2.24059084, 1.4515668 ], [ 7.84596582, 3.26165361, 10.9951341 ], [ 11.12082958, 2.46822169, 1.60734246 ], [ 3.82027889, 10.4029516, 3.76074787 ], [ 7.64958901, 2.07939761, 5.28296088 ], [ 5.45776724, 8.25917064, 10.50163709 ], [ 6.55970114, 2.2253083, 8.03067138 ], [ 3.90877186, 3.21870804, 7.05420263 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5515" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1000634486266592207493596
10006344862665922074935966421791985843293217006302971726456156054668162835876110623154547513323033636730476895659997451364686076795282739554442651095167173
2025-04-16T21:30:02
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.432564
[ [ 0.60725908, 1.21220318, -0.12542754 ], [ 0.04666289, 0.63709768, -0.0730885 ], [ 0.40444454, -0.37561719, 0.42518117 ], [ -1.01586995, -0.56463331, 0.53071194 ], [ -0.96229024, -0.3030945, -0.23322955 ], [ 0.0849406, -0.0547072, 0.27677359 ], [ -0.6807982, 0.71383152, 0.38370084 ], [ -0.58321112, 0.10957478, -0.34084969 ], [ -0.05576552, -0.19435941, -1.58946866 ], [ 0.28490619, 1.18743075, -1.10717375 ], [ 0.78323933, 0.13053382, 0.97456666 ], [ 1.24973553, 0.16701024, 0.28100689 ], [ 1.16102485, 0.10422358, -1.05372362 ], [ -0.52057292, -1.00254939, 0.24084355 ], [ 0.96522171, -0.12896223, -1.01924115 ], [ -0.22980864, 0.54087475, -0.54503873 ], [ 0.18966578, 0.75096179, 0.03529408 ], [ 0.67455206, 0.18108104, 1.21105303 ], [ 0.29289906, 0.31384726, 0.63480759 ], [ -1.6152669, 1.66522363, -0.59079841 ], [ -0.54108445, 0.0632177, 0.27220661 ], [ 1.29888729, -0.42110017, -0.02155441 ], [ -1.12551308, -0.8690745, 0.2015414 ], [ 0.1211659, -0.76555453, -0.41372776 ], [ 0.01547654, -0.01430313, 1.09068902 ], [ -0.06801302, 0.62958658, 0.36321111 ], [ -1.12136918, 0.18535557, -0.5873023 ], [ -0.54584032, -0.77912726, -0.22944679 ], [ -0.24980345, 0.48049202, 0.0146921 ], [ -0.45857892, 0.5572084, -0.32045255 ], [ 0.12904268, -0.25204657, -0.32873358 ], [ 0.98596445, -0.49106338, -0.60216765 ], [ 1.15877713, -0.43539024, 0.45479736 ], [ -0.41649751, 0.05387623, 0.02461664 ], [ -0.664863, -0.00088538, -0.65556968 ], [ -0.1408479, -0.6234871, -0.34368746 ], [ -0.77240203, -0.44343305, 0.92453821 ], [ 0.22310256, 0.23095646, 0.15564111 ], [ -0.1090715, -0.69553553, -0.04290245 ], [ -0.28330031, -0.62671023, 0.10247644 ], [ -0.50010651, 0.24470429, -1.19700923 ], [ 0.07346458, -2.15234981, 0.11177241 ], [ 0.56652346, 0.570283, -0.09624358 ], [ 0.59668715, 0.36821652, -0.14411287 ], [ -0.70125369, 0.5562482, 0.02728535 ], [ 0.91945517, -0.54782054, 0.21345274 ], [ 0.22134554, 0.07767503, -0.29062684 ], [ 0.9753194, -0.32939583, 0.62174346 ], [ 0.01035193, -0.64673049, 0.00475319 ], [ 0.31957572, 0.58288427, 0.36002099 ], [ 0.28639838, 0.0987629, -0.07466691 ], [ 0.23363496, 0.29602295, -0.07528784 ], [ -0.2310648, -0.1816337, 0.61000731 ], [ 0.05969381, 0.55283322, -0.26586828 ], [ 0.17246034, 1.0885645, -0.29115578 ], [ -0.52737126, 0.18077577, -0.179224 ], [ 0.06808349, 0.07539112, 0.21423882 ], [ 0.15028408, -0.19931738, -0.25827343 ], [ -0.01401045, 0.03901741, 0.31392342 ], [ 0.78378307, -0.57375034, -0.07085373 ], [ -0.57631204, -0.77264905, -0.75080213 ], [ 0.54958734, -0.0036386, 0.35235686 ], [ -1.27856899, -0.48045023, -0.56198035 ], [ -0.65214042, -0.06185916, 0.65867273 ], [ -1.41783477, -0.77407838, -0.48681735 ], [ 0.38661142, -0.92887737, -0.01205277 ], [ 0.26940023, 0.26255218, 0.43179324 ], [ -0.08376333, -0.23532875, 0.15747789 ], [ -0.30677118, 0.71953811, -0.08842176 ], [ -0.20571783, 0.27147809, -0.12413982 ], [ 0.42832203, -0.50730701, 0.18890246 ], [ -0.06609813, -0.94575703, -0.39942064 ], [ -0.15012666, 0.78702684, -0.07119105 ], [ -0.1352163, -1.09536168, -1.18112825 ], [ 0.67304584, -0.12878845, -0.73288973 ], [ 1.04368699, -0.56487869, 0.02610084 ], [ 0.63452508, 0.28354308, -0.046961 ], [ 0.86718915, 0.06976148, 0.70414016 ], [ 0.22011205, -0.94513, -0.7791107 ], [ 0.21993774, -0.39107761, 0.17265 ], [ -0.19454085, 0.33815712, 0.56945368 ], [ 0.06979895, -0.17145795, 0.78516439 ], [ -0.17883234, 0.03785717, 0.04076307 ], [ -0.53747589, -0.14899083, 0.13241177 ], [ -0.48401797, -0.35683317, 0.11641825 ], [ -0.09830927, 0.81037833, 0.20716218 ], [ -0.15505746, 0.57314894, -0.51848505 ], [ -0.23387198, 0.29982629, 1.0918988 ], [ 0.04130784, 0.68793698, -0.25751627 ], [ 0.27232843, 0.84375943, 0.63641313 ], [ 0.05808624, 0.66517382, 0.32311452 ], [ -0.04082762, -0.03558592, 0.18371475 ], [ -0.21756722, 0.52668874, 0.56920184 ], [ -0.80758413, 0.25468579, 0.69296676 ], [ -0.13243836, 0.23572222, -0.40570529 ], [ 0.14718713, -0.13205932, 0.47289017 ] ]
[ [ 0.05044985580281412, 0.005102814280187005, -0.003644342224320142 ], [ 0.005102814280187005, 0.0417529417116308, 0.0013200575782612244 ], [ -0.003644342224320142, 0.0013200575782612244, 0.039614641254912514 ] ]
true
null
null
null
null
null
2.393972
0.903143
null
CO_3305386021395528751506979
3305386021395528751506979207223249665079018615039470200217250300199365780203001083622672868270967251408574790183653473511951435530170521753795837900188291
502756669316224101474949775468261226867601280247915520588933581745720060724018354116088207036016145597311561944970787802182086650415122957528254626493389
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.00758797, 1.49683107, 8.32086662 ], [ 1.04408838, 10.20934147, 6.30491585 ], [ 1.9699537, 5.65751255, 3.90237383 ], [ 2.2702081, 7.36289449, 0.68469576 ], [ 11.28433336, 5.10746409, 10.20073497 ], [ 9.09377993, 8.47523198, 4.80836371 ], [ 7.85787205, 0.4505366, 8.28301493 ], [ 5.91345017, 2.47977376, 6.44270257 ], [ 9.74101068, 2.37110965, 0.14685081 ], [ 9.81940732, 0.71691825, 5.34004426 ], [ 1.23145242, 9.92648211, 9.61995374 ], [ 5.73597389, 6.29472537, 4.42746364 ], [ 4.47007736, 10.5922735, 6.13139233 ], [ 5.89106581, 2.54791953, 10.36915498 ], [ 5.08027079, 6.68279581, 9.75481279 ], [ 10.93750645, 6.07390313, 7.0828707 ], [ 7.18664735, 4.68477519, 1.34472562 ], [ 4.04678403, 1.14942693, 2.98328507 ], [ 8.36840825, 7.89409251, 8.39072293 ], [ 10.22919888, 5.75692098, 2.09536877 ], [ 2.48639316, 2.13121252, 5.89895311 ], [ 4.6643462, 10.29006486, 11.32389094 ], [ 0.93731598, 2.68538789, 3.04099622 ], [ 9.35456365, 10.32566491, 11.31283556 ], [ 2.86788974, 7.47209562, 6.54436138 ], [ 2.22521052, 1.19743726, 0.1000064 ], [ 2.95134774, 4.23135998, 8.66804701 ], [ 3.58891246, 4.25232634, 0.56058166 ], [ 7.21806657, 8.01217294, 0.61171748 ], [ 7.54654776, 10.97188269, 2.46120598 ], [ 3.47618965, 8.84568032, 3.26313801 ], [ 8.57412265, 3.83264883, 4.92930429 ], [ 0.89727349, 5.23154556, 8.35036673 ], [ 7.41191168, 7.42520193, 4.87109215 ], [ 6.03315855, 0.34673253, 6.97517629 ], [ 10.62228559, 10.13113754, 5.38583252 ], [ 3.51777953, 8.90636072, 1.17171351 ], [ 0.28051448, 4.71600793, 3.0538437 ], [ 10.46399647, 2.27818671, 4.13901587 ], [ 3.58905838, 6.30105871, 8.19722689 ], [ 9.64799597, 7.72925977, 6.74286294 ], [ 8.07974805, 9.93503309, 7.94652703 ], [ 1.15505443, 6.36146402, 5.75829242 ], [ 8.33648203, 8.6405273, 10.39267581 ], [ 9.52792856, 0.98972195, 7.3401724 ], [ 1.4033233, 8.7080325, 7.59951443 ], [ 3.73737297, 6.28985944, 0.00689131 ], [ 2.73653345, 0.09693337, 6.53038491 ], [ 9.92949374, 4.3745024, 0.50155289 ], [ 2.02136074, 3.65740639, 4.61233642 ], [ 1.85585922, 4.3675473, 10.56931416 ], [ 3.55188737, 2.34769385, 10.55723233 ], [ 8.91001903, 0.59563552, 1.24183811 ], [ 5.4494458, 3.50373032, 0.90767345 ], [ 8.61558065, 9.26830611, 1.61833428 ], [ 11.2169743, 9.88004194, 11.11367293 ], [ 2.82121674, 5.11838374, 2.15628992 ], [ 1.81803189, 8.1776279, 10.33485907 ], [ 6.65905474, 4.25206983, 5.48112787 ], [ 9.94090078, 7.33464403, 3.53917641 ], [ 8.46814285, 10.69654627, 4.27286183 ], [ 0.80002153, 0.83214874, 10.05344707 ], [ 3.01672979, 10.84583486, 10.29921653 ], [ 10.03550831, 6.41468708, 8.93701757 ], [ 9.99990316, 4.71289706, 6.09876764 ], [ 8.30835562, 6.53527236, 1.48663017 ], [ 6.19672997, 9.7406368, 1.33949 ], [ 6.05896047, 5.29454659, 2.81742123 ], [ 5.06405356, 7.77571615, 3.34605605 ], [ 2.35627689, 8.98202127, 5.11205347 ], [ 8.93014903, 0.60215545, 10.0066507 ], [ 6.41741274, 6.21718264, 11.29657369 ], [ 4.48616385, 8.69936585, 6.6960984 ], [ 0.22307037, 10.82599965, 8.15236855 ], [ 4.62027889, 4.45634074, 9.86714472 ], [ 1.951661, 1.2407158, 3.97169766 ], [ 1.65373051, 2.65665275, 7.83022375 ], [ 0.10179228, 6.40264059, 0.48795346 ], [ 3.45393762, 0.11819373, 1.41990648 ], [ 6.01243465, 0.96549325, 2.58449302 ], [ 4.50902213, 1.70334794, 5.04471934 ], [ 6.6855072, 6.97285237, 8.33510333 ], [ 5.79499813, 0.55499211, 10.57152365 ], [ 3.75408021, 6.24698061, 5.05574254 ], [ 0.48220462, 1.1165173, 6.17887437 ], [ 1.98434087, 7.43369229, 2.80772189 ], [ 8.66167651, 4.25536096, 2.96158988 ], [ 10.55642839, 3.01129886, 9.61491946 ], [ 2.78781779, 2.48415161, 1.82534806 ], [ 7.70513123, 2.92138051, 11.2198264 ], [ 0.23286454, 1.88986136, 1.15097579 ], [ 4.28681009, 10.57500386, 4.06122876 ], [ 8.01037596, 1.95877743, 5.39055491 ], [ 5.47392114, 8.57669672, 10.36265692 ], [ 6.66564242, 2.36426547, 8.43202334 ], [ 4.05863078, 3.27202729, 7.06703958 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_682" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1002624881529215712086157
10026248815292157120861578519107777415753179407954671574319430937785418418192708308766542662451187006750815449867852089919524816596578316420067979821742859
2025-04-16T18:47:00
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.465019
[ [ 0.34919629, 0.15473859, 0.65369667 ], [ 0.95474492, -0.29197275, -0.87794163 ], [ 0.15073461, 0.34964037, 0.1780641 ], [ 0.07355099, 0.14140091, 0.58722522 ], [ 0.01078372, -0.1520934, 1.22362688 ], [ -0.94865316, 0.09612351, 0.62731116 ], [ -1.52110457, 0.74820674, 0.74439802 ], [ 0.87882526, -1.30374076, 1.12754957 ], [ -0.21968472, 1.62935467, -0.74586692 ], [ -0.61468635, -0.1910743, -0.21456527 ], [ 0.51614711, -0.62236773, -0.14130249 ], [ 0.52300282, 0.57248469, -1.22677521 ], [ 0.10145126, 0.04400504, 0.88289757 ], [ 0.24489213, 0.75174877, 0.32684883 ], [ -0.66932927, -0.30845085, 0.68468442 ], [ 1.53842671, 0.29672515, -1.20482713 ], [ 0.2495707, 0.04852318, 0.05422285 ], [ 0.08854693, 0.46193882, 0.90206494 ], [ -1.31893539, -0.00029937, -0.94960621 ], [ -0.57882957, -0.5521506, -0.73878721 ], [ 0.11492024, 0.04518074, -0.20552153 ], [ 0.63304789, 0.25151799, -0.5533001 ], [ 0.56281857, 0.46066575, 0.58830352 ], [ 0.77631502, -0.65668321, -0.69764248 ], [ -0.53485362, -0.11886355, 0.23528004 ], [ -1.24008439, 0.75451131, 0.69207559 ], [ 0.96570316, -0.52151604, 0.10565669 ], [ -0.53616866, -1.3751092, -0.2916406 ], [ -0.02976708, 0.4512866, -0.07314197 ], [ 0.82793422, -0.49089113, -0.54445128 ], [ -1.20465504, 0.40306551, -1.69818143 ], [ -1.15937161, -1.73543785, 0.38432729 ], [ -1.72584872, 0.03132103, 0.20372154 ], [ -0.08431821, -0.04568991, 0.59236256 ], [ 0.06049386, -0.57369747, -0.04269165 ], [ -0.27980714, -0.28386411, -0.30801696 ], [ -0.74471478, -0.46626723, 1.92879593 ], [ 0.06003544, -0.02612893, 0.23285418 ], [ 0.57623267, 0.67534987, -0.40355902 ], [ -0.00846954, -0.00184888, -0.01348127 ], [ -0.34405716, -0.09194292, 0.06613664 ], [ 0.00151973, -0.01962627, -0.02252327 ], [ -0.14202009, 0.03411533, -0.53575777 ], [ -0.40848201, 0.03168021, 1.37972982 ], [ 0.80702091, 0.25963405, 0.05255 ], [ 0.5701126, 0.25915728, -0.13604067 ], [ -0.23541729, 0.57573733, -0.44657471 ], [ -0.64238798, 0.42239872, 0.40495854 ], [ -0.12278343, -0.06073636, -0.57914247 ], [ -0.49341036, -0.33388318, -0.40833113 ], [ -0.0693974, 0.51221178, -0.41442118 ], [ 0.58772264, 0.02980009, -0.64650145 ], [ 0.04181942, 0.13162209, 0.38369571 ], [ 0.34317236, -0.35264249, 0.05699604 ], [ -0.08934427, 0.17151791, 0.66187041 ], [ -0.26136617, -0.57357343, 0.65180209 ], [ 0.13589667, 0.17804848, -0.23561354 ], [ -0.34411228, 0.58823999, 0.01843463 ], [ 0.5991748, 0.18336147, -0.47119881 ], [ 0.58727352, 0.07350212, -0.17917263 ], [ -0.02564152, -0.46877449, -0.13852391 ], [ -0.15054294, 0.27750641, -0.0903463 ], [ 0.69289943, -0.51913967, -0.01781116 ], [ -0.13600981, 0.69131995, -0.10144984 ], [ 0.43738023, 0.05356828, 0.57905113 ], [ 0.23414832, -0.23833881, 0.42044948 ], [ 0.43090292, 0.57692726, 0.00608084 ], [ -0.01033752, 0.26697521, 0.77030071 ], [ 0.02280463, 0.64469618, 0.04058675 ], [ 0.05349123, -1.38869849, -0.15791517 ], [ 0.02880208, 0.28035528, -0.04457903 ], [ -0.36618227, 0.03519405, -0.52020572 ], [ -0.26619502, 0.05533795, -0.39615161 ], [ -0.68703294, 0.19789786, 0.13805897 ], [ 0.6280282, -0.19144946, 0.00029877 ], [ 0.22581676, 0.22703335, -0.6635389 ], [ 0.51968138, 0.42190163, -0.60679514 ], [ -0.10147913, -0.2535049, -0.19845805 ], [ 0.2611385, -0.50502519, -0.11127087 ], [ -0.23565575, 0.39921342, -0.21776633 ], [ -0.2301962, -0.29901914, 0.33590097 ], [ 1.36109656, 0.33404129, -0.17861284 ], [ 0.44583656, -1.02977266, -0.977161 ], [ 0.04569092, -0.15219358, 0.10639153 ], [ -0.47473956, 0.26598498, 0.75625836 ], [ 0.1095295, 1.35286505, -0.44786936 ], [ -0.15065101, 0.05432172, -0.10073554 ], [ -0.30549161, -0.71213261, 0.115731 ], [ 0.00287841, -0.22796914, 0.57146384 ], [ 0.99114219, -0.2152633, -0.08204744 ], [ -0.71510466, -0.58818069, -0.14409456 ], [ 0.0035897, -0.1898007, -0.48103139 ], [ 0.7106497, 0.83611277, 0.04740799 ], [ -0.04081208, -0.28112812, -0.19603822 ], [ -0.17083999, -0.34940388, -0.15958061 ], [ -0.50641229, 0.0328639, 0.66673556 ] ]
[ [ 0.04196964104146289, -0.0000860734629438927, 0.00015699302856785267 ], [ -0.0000860734629438927, 0.025176945666488655, 0.007861772058383041 ], [ 0.00015699302856785267, 0.007861772058383041, 0.030177470918192544 ] ]
true
null
null
null
null
null
2.122167
0.859587
null
CO_5192915828288973230097504
5192915828288973230097504831025418341834578919556055692925317817655958140820735043998912940328603695085720126110791713398026925864405063744899052072608652
1682652768860168614254718601261569029484946164654631388485310963921357579667485936328972241992141756239602241446284536443845941533802810981472090617775414
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.18507686, 1.4844353, 8.41134215 ], [ 0.98402794, 10.37069943, 6.47732896 ], [ 1.8807226, 5.58854335, 4.20369152 ], [ 2.33199336, 7.03566737, 1.08407309 ], [ 11.32842853, 4.9569672, 10.21603395 ], [ 9.36343741, 8.526263, 4.70736711 ], [ 7.55739807, 0.51204303, 8.13675088 ], [ 5.74798639, 2.80089742, 6.16552068 ], [ 9.67054393, 2.30089498, 0.12130562 ], [ 9.62469822, 0.72915247, 5.28606132 ], [ 1.33251836, 10.0153587, 9.75967294 ], [ 6.06418985, 6.31048523, 4.56118463 ], [ 4.55993464, 10.7183373, 5.9915484 ], [ 6.06053981, 2.74107501, 10.09827878 ], [ 5.2430514, 6.52393704, 9.5501986 ], [ 10.80243894, 5.9774337, 7.20020123 ], [ 7.26236999, 4.88875945, 1.2214925 ], [ 3.83981103, 0.96375767, 2.97447328 ], [ 8.39552338, 8.01282904, 8.29777869 ], [ 10.3069715, 5.96273055, 2.02394592 ], [ 2.40756497, 2.10644556, 5.99090375 ], [ 4.11513929, 9.55050813, 0.22060211 ], [ 0.74545467, 2.64220077, 3.0390984 ], [ 9.28100065, 10.47562274, 11.11334856 ], [ 2.89111033, 7.68200467, 6.8586164 ], [ 2.66720883, 1.19420902, 11.20718183 ], [ 2.81096157, 4.28441933, 8.58716557 ], [ 3.64078299, 4.25941172, 0.62974687 ], [ 7.23542129, 8.07668987, 0.38388779 ], [ 7.31094136, 10.93395044, 2.34033043 ], [ 3.62451399, 8.43150105, 3.87850111 ], [ 8.78287824, 3.83292606, 4.64070244 ], [ 1.17282313, 5.40063209, 8.46171866 ], [ 7.81000639, 7.30374812, 4.77684773 ], [ 6.00823445, 0.61485418, 6.77210485 ], [ 10.58541153, 10.14339997, 5.46764231 ], [ 3.73983443, 8.41154245, 1.74428762 ], [ 0.23814558, 4.71725588, 3.15435483 ], [ 10.2663597, 2.26323544, 4.15995447 ], [ 3.64601929, 6.36605011, 8.18867013 ], [ 9.81319805, 7.71768698, 6.74855547 ], [ 7.91680407, 9.87733577, 7.80265306 ], [ 1.20022172, 6.42659648, 6.05567875 ], [ 8.49794648, 8.75232357, 10.12014697 ], [ 9.26230043, 1.10616118, 7.2467743 ], [ 1.55210739, 8.79318983, 7.96527948 ], [ 3.78287437, 6.15174259, 0.01735744 ], [ 2.89983862, 0.15125721, 6.65523838 ], [ 10.15669146, 4.38621807, 0.54525867 ], [ 2.0198095, 3.71259728, 4.86360706 ], [ 2.01558074, 3.95844662, 10.54483225 ], [ 4.15702906, 2.22027911, 10.65421737 ], [ 8.64553394, 0.66196721, 1.09274609 ], [ 5.54352934, 3.87998947, 0.76286615 ], [ 8.53291571, 9.41119192, 1.29768521 ], [ 11.13301417, 10.00775408, 10.98295245 ], [ 2.80170669, 5.13413306, 2.24487715 ], [ 2.38610646, 8.49318229, 10.91229582 ], [ 6.6147043, 4.44737578, 5.43125439 ], [ 10.2337204, 7.424053, 3.44294898 ], [ 8.45007709, 10.61117889, 4.08044107 ], [ 1.05339402, 0.86285884, 10.05034538 ], [ 3.16170477, 10.83973378, 10.15385726 ], [ 9.98731059, 6.00225482, 9.02843244 ], [ 9.8157583, 4.76335673, 5.99863764 ], [ 8.50884177, 6.68234909, 1.22038549 ], [ 6.04900984, 9.60097131, 1.28112945 ], [ 6.17570776, 5.56630785, 2.76235599 ], [ 5.4980617, 8.06603601, 3.89556194 ], [ 2.29161098, 9.2328854, 5.3874727 ], [ 9.51531389, 0.8121557, 9.90322526 ], [ 6.66138251, 6.15631893, 11.05685659 ], [ 4.52210459, 8.93500681, 6.83319266 ], [ 0.17676796, 10.79164505, 8.24290299 ], [ 4.65494414, 4.47031404, 9.55586916 ], [ 1.89669591, 1.23335194, 4.01380054 ], [ 1.55024549, 2.62479564, 7.91499836 ], [ 0.41868538, 6.42981248, 0.57152068 ], [ 3.31370214, 11.21582594, 1.33213712 ], [ 5.8353089, 0.80965119, 2.63567008 ], [ 4.39698272, 1.85157609, 4.86844387 ], [ 6.68074188, 7.00675266, 8.26596078 ], [ 6.6853811, 0.88018569, 9.96504893 ], [ 3.70432626, 6.61939281, 5.05525355 ], [ 0.40274628, 1.05586953, 6.1750835 ], [ 1.88956815, 7.2860781, 3.14109846 ], [ 8.76599177, 4.55571619, 2.81762528 ], [ 10.66216811, 3.15366158, 9.6356062 ], [ 2.80709604, 2.42829046, 1.68287975 ], [ 7.76074652, 3.21527474, 11.26455128 ], [ 0.00049125, 2.10347925, 1.33872979 ], [ 4.12734836, 10.50270003, 4.06340698 ], [ 7.84818845, 2.035084, 5.1285255 ], [ 5.4229649, 8.38518822, 10.46787367 ], [ 6.62485252, 2.78212741, 8.1012435 ], [ 3.9338258, 3.36477689, 6.92465794 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1577" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1002796938396225484541088
1002796938396225484541088526869567781497053133722788635666997817719628015549544277740435965712518194952478080032418935338841802622030410218594594486608035
2025-04-17T17:56:16
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.519493
[ [ -0.07261207, -0.1527421, -1.13683353 ], [ -1.10794758, -0.57802145, -1.27452433 ], [ 0.04249049, -0.49922642, -0.0393388 ], [ -1.12035925, 1.65676331, 2.23406367 ], [ -0.10887718, -0.65798489, 0.61044416 ], [ -1.0401784, 0.1351657, -0.61349389 ], [ 0.10649618, -1.09623182, 2.24595859 ], [ 0.19584666, 0.0196616, -0.97758712 ], [ 0.02641743, -1.40160664, -0.43415929 ], [ -1.45294256, -0.00263424, 1.01250928 ], [ -0.66431583, 0.07930766, 0.71964536 ], [ 0.88625267, -0.39811319, 0.69198946 ], [ 0.26748417, 0.16610322, -0.60801777 ], [ 0.05491823, 0.07272327, -0.58037213 ], [ -0.17851753, -0.40079328, 0.30638895 ], [ -0.30502997, 0.28256339, -0.58425705 ], [ 1.41864809, 0.27658772, 1.12620805 ], [ 0.10967783, 0.88125931, -0.69045847 ], [ 2.00756929, 0.7623046, -1.44216522 ], [ -1.37049058, -0.31599603, 0.1203377 ], [ 0.4387918, -0.50746653, 0.69608185 ], [ 0.10555858, -0.12083729, 0.73449202 ], [ -1.64327494, 0.68939146, -0.28953509 ], [ -1.07757748, 0.33254781, -0.9461494 ], [ 0.00069592, 0.69339889, 0.88006382 ], [ -0.37956311, 0.07203647, -0.81882463 ], [ -1.17956243, -0.66765467, 0.28693753 ], [ 0.19981214, -0.64655055, 0.87605351 ], [ -0.68268555, -0.01217206, 1.62347107 ], [ -0.64314386, 0.12787235, 1.31795114 ], [ 0.7937717, 0.06177348, -0.70351753 ], [ 0.11702627, -0.39560166, 0.04627399 ], [ 0.06717599, 0.00998469, -0.91303007 ], [ -0.28719842, -0.37035997, 0.04068007 ], [ -1.64327965, 0.34961021, -0.90825938 ], [ 1.27118217, 0.97830658, 0.81611237 ], [ 0.14970177, -0.0083096, -0.02831041 ], [ 0.19984361, 0.01545618, -0.14899179 ], [ 0.07014922, 0.55637192, 0.39594169 ], [ 0.17761189, 1.11428637, -0.4429622 ], [ 0.09828607, -0.67713035, 0.8082348 ], [ 0.4424813, 0.00483879, 0.19245892 ], [ -0.11578501, -0.2670676, 0.47886798 ], [ 0.69723263, -0.08799248, 0.20745161 ], [ 1.01005274, 0.18335404, -1.368095 ], [ 0.18148872, -0.11824506, -0.59562118 ], [ 0.24081927, 0.39325949, -0.97184338 ], [ 1.34364388, 0.39432589, -0.08220122 ], [ 0.23550495, 1.25520562, -0.05114869 ], [ -0.09514702, -0.44571269, -0.37914844 ], [ -0.67885915, 0.08389151, -0.34403968 ], [ -0.06164509, -0.50492017, 0.34005561 ], [ 0.65288717, 0.85955399, -0.43409796 ], [ -0.21226129, -0.51641471, -0.29701336 ], [ 0.41699997, 0.07639193, 0.27643272 ], [ 0.58869649, 0.46488115, -0.08852836 ], [ -0.4252734, -0.12033548, 0.02337379 ], [ 0.42884475, -0.04067343, -0.24535329 ], [ -0.19910487, 0.22627236, -0.15643856 ], [ 0.56788171, -0.37651322, -0.20818932 ], [ -0.25490918, 0.57785364, -1.11014924 ], [ 1.46932927, -0.3935891, 1.10296854 ], [ -0.66515856, 0.02646569, 0.10763819 ], [ -0.83294615, 0.1766591, -0.53481644 ], [ -0.12763463, 0.45521106, -0.16072207 ], [ 0.74226632, -0.15907013, -0.79412448 ], [ -1.01399479, -1.28532727, -1.18435302 ], [ -0.4437985, -0.48674691, -0.26289459 ], [ -0.85461753, 0.58747723, -0.65255612 ], [ -0.13886652, -0.0663253, -0.09585245 ], [ 0.27013867, 1.39960021, -0.13122322 ], [ 0.1659584, 0.66420911, -0.64130238 ], [ 0.09964646, -0.35509402, 0.06945869 ], [ -0.26844428, -0.10959617, -0.31410086 ], [ 0.12408727, -0.25220174, 0.20323649 ], [ 0.92937948, -0.44908267, 0.36066098 ], [ 0.38271902, 0.35304157, -0.11818381 ], [ 1.05413195, 0.13513684, -0.03902494 ], [ -0.33736058, 0.01569187, -0.03338256 ], [ 0.74236538, -0.93842538, -0.43655507 ], [ -0.58833353, 0.24525939, 0.75162133 ], [ -0.86450619, -0.78763299, 0.91144669 ], [ 0.62093195, -0.15454736, -0.54849558 ], [ -0.25972027, 0.61247589, 0.27292018 ], [ 0.94921073, -0.14230861, 0.52105955 ], [ 0.29164718, 0.71938419, 0.56746051 ], [ -0.29884218, 0.3557876, 0.40630197 ], [ -0.53984629, 0.22625472, 0.56683397 ], [ -0.27442147, -0.86951817, 0.37131968 ], [ -0.75852167, 0.04985607, -0.22966585 ], [ 0.98599466, 0.02691923, 0.75786409 ], [ 0.07808172, -1.84359008, 0.20970569 ], [ 0.11751869, 0.09838221, -0.23656876 ], [ 0.66547786, -0.38748934, 0.64338584 ], [ -0.22000805, 0.68650627, 0.28892841 ], [ 0.27256448, -0.58715647, -0.74319287 ] ]
[ [ 0.012465209759475728, -0.004910935416141107, 0.007264377309530643 ], [ -0.004910935416141107, 0.017360179326616224, 0.008642837487595924 ], [ 0.007264377309530643, 0.008642837487595924, 0.024901096515862982 ] ]
true
null
null
null
null
null
2.998518
1.02457
null
CO_9829205828144697591790264
9829205828144697591790264760763969808327877772359839447985302926779309643912089039940679144244733085630365794457685507377745814576849568493615734767989191
3666753139869835854955061505898075249270294296025840223065582922204511108941541875206239462077435765267595719069515544028021658851998153514055830494142431
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.133168, 1.63439969, 9.02519978 ], [ 1.10272595, 10.40267493, 6.53770709 ], [ 1.83579538, 5.71299552, 4.0539374 ], [ 2.28088983, 6.95180161, 0.86587783 ], [ 10.87700189, 5.35996387, 10.27525634 ], [ 9.21637757, 8.55056353, 4.99560879 ], [ 7.62435584, 0.23078896, 7.71262074 ], [ 5.84582091, 2.66055238, 6.24070789 ], [ 9.66630656, 2.5527628, 0.28515948 ], [ 9.88854149, 0.52080315, 5.26285149 ], [ 1.41304179, 9.95106158, 9.73447421 ], [ 5.86903641, 6.61038876, 4.51832596 ], [ 4.45187803, 10.21203575, 6.0958768 ], [ 6.28533725, 2.88667798, 9.95083827 ], [ 5.22083574, 6.54199974, 9.35972324 ], [ 10.86327829, 5.83283464, 7.16061725 ], [ 7.26479383, 5.05164283, 1.20350843 ], [ 4.0737947, 1.00317556, 3.0665456 ], [ 8.17254897, 7.82025986, 8.1655856 ], [ 10.1880188, 6.11994291, 2.15305737 ], [ 2.42174946, 2.16547512, 5.82744755 ], [ 4.19822388, 9.55417244, 0.23000054 ], [ 0.50120892, 2.76853807, 3.33552387 ], [ 9.21194907, 10.52201249, 10.86977239 ], [ 2.68131571, 7.46985316, 6.90812857 ], [ 3.20190111, 1.21015162, 11.17140775 ], [ 2.99848706, 4.13613918, 8.60473136 ], [ 3.7311339, 4.22734218, 0.69885373 ], [ 7.19788286, 8.15872239, 0.25835954 ], [ 7.51389588, 10.94266377, 2.29491309 ], [ 3.27073346, 8.58787072, 3.75435699 ], [ 8.52157143, 3.78245484, 4.79652558 ], [ 0.95490975, 5.32508222, 8.8119314 ], [ 7.52971273, 7.48743322, 5.01495967 ], [ 5.95457747, 0.01193149, 6.67185588 ], [ 10.68306603, 9.91078151, 5.46486475 ], [ 3.72993569, 8.22226157, 1.78708851 ], [ 0.09773471, 4.84518691, 3.20059685 ], [ 10.01729323, 2.18801119, 4.07713397 ], [ 3.5237323, 6.0349817, 8.1375862 ], [ 9.76136274, 7.47407466, 6.66815656 ], [ 7.96777028, 9.52710105, 7.22849814 ], [ 1.09219275, 6.42840014, 5.94097872 ], [ 8.12431522, 8.66975754, 9.95116989 ], [ 9.43134595, 0.83803183, 7.25462817 ], [ 1.50128211, 8.71545223, 8.06646121 ], [ 3.44019318, 5.9510738, 10.97943508 ], [ 2.79926449, 0.09776972, 6.55834715 ], [ 9.699241, 4.62986686, 0.54873933 ], [ 1.74802036, 3.8634123, 4.98522571 ], [ 2.88877656, 3.24736546, 10.42385281 ], [ 4.98369362, 1.63509725, 10.44356804 ], [ 8.63727153, 0.69522307, 1.15138569 ], [ 5.61279844, 4.04927132, 0.95709477 ], [ 8.53440475, 9.46409979, 1.11443459 ], [ 10.91092007, 9.58201085, 10.46005922 ], [ 2.80402052, 5.22621625, 2.16457397 ], [ 2.21099771, 8.65016943, 11.12502956 ], [ 6.58770168, 4.44165832, 5.41599009 ], [ 9.96887662, 7.52048051, 3.53780304 ], [ 8.53969497, 10.47072543, 4.21890779 ], [ 1.30335723, 0.8601223, 10.33700138 ], [ 3.42991875, 10.70593767, 10.08967705 ], [ 9.77907706, 6.25897475, 8.95270051 ], [ 9.83646679, 4.45834052, 6.18701805 ], [ 8.31834613, 6.85589674, 1.39470718 ], [ 6.12762911, 9.81952299, 1.2762421 ], [ 6.19391661, 6.19087735, 2.70593584 ], [ 5.08436563, 8.53785596, 4.75528692 ], [ 2.25569653, 8.96102229, 5.48245139 ], [ 10.02290192, 0.94159231, 10.32176166 ], [ 6.5850449, 6.16443599, 10.92361563 ], [ 4.15893005, 8.74615554, 7.35029932 ], [ 0.50050037, 11.09322501, 8.25729401 ], [ 5.10872416, 4.41866862, 9.34502338 ], [ 2.03616042, 1.63556981, 3.71116353 ], [ 1.52242385, 2.6341398, 7.7940366 ], [ 0.20253499, 6.46576863, 0.56542198 ], [ 3.65815324, 11.2019307, 1.33250443 ], [ 6.02862118, 0.92139773, 2.84502942 ], [ 4.44448277, 1.96218502, 4.90737107 ], [ 6.51399173, 6.91971451, 7.88407549 ], [ 7.63331083, 11.26852161, 9.66597347 ], [ 3.62078724, 6.49189401, 4.76686357 ], [ 0.46863669, 0.93925707, 5.64400059 ], [ 1.59003872, 7.36637912, 2.9186706 ], [ 8.59373705, 4.51640084, 2.90105054 ], [ 10.81220943, 3.34865788, 9.91959885 ], [ 3.44434568, 2.42177336, 1.52674369 ], [ 7.79997147, 3.24714884, 11.20183757 ], [ 11.16199641, 2.4090334, 1.52479671 ], [ 3.6874629, 10.65335587, 4.06157193 ], [ 7.6736804, 2.07355111, 5.46601017 ], [ 5.22858005, 8.33702573, 10.31403513 ], [ 6.71841864, 2.19604123, 8.07306973 ], [ 3.94915276, 3.26544131, 7.10165521 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_4785" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1002842451452659584582154
10028424514526595845821547232680805732760781645606643262798095071490539419917931495138687289534349728942251137200132444328023765226249487120850029161955651
2025-04-16T17:56:28
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.752319
[ [ 0.54488622, 0.53045734, -0.31579964 ], [ -0.24790457, -0.46418384, -0.11028501 ], [ -0.16070107, -1.11088298, 0.38955842 ], [ -0.25997054, 0.56788644, 0.84470889 ], [ 0.18575583, 0.60819388, -0.51712823 ], [ 0.37747954, -0.07385174, -1.58641656 ], [ -0.55487334, 0.18981713, -1.78248598 ], [ -0.04243502, -0.27469211, 0.06910677 ], [ 0.24314265, 0.19982127, 0.32496689 ], [ 0.72927146, 0.26498372, 0.31286508 ], [ -0.75880183, 0.2194323, -0.85641108 ], [ -0.15399818, 0.71210228, 0.76205764 ], [ 0.51953817, 0.076808, -0.4977865 ], [ 0.88654205, 0.22282072, -0.04598538 ], [ -0.36749322, -0.09835578, 0.96653901 ], [ -0.06524964, -0.03085264, -0.45488814 ], [ 0.36367216, -0.37283244, -1.30397177 ], [ -0.14398343, 1.37542788, -0.74848932 ], [ 0.68186208, -1.48035778, -0.6245244 ], [ 0.66731205, -0.04194398, -0.2066364 ], [ -1.09034744, 0.0033082, -0.78678533 ], [ 0.2307232, -0.93061025, -0.66849339 ], [ 0.2188608, 0.52520108, -0.8407952 ], [ 0.87131344, -0.65941902, 1.30649795 ], [ 0.42281305, -0.00448947, 0.84734427 ], [ -0.57962285, -0.52239773, 0.27126001 ], [ -0.70925531, 0.71422831, 1.02634588 ], [ 0.00823908, 1.27125373, -0.49308408 ], [ 0.5506673, 0.00068359, 0.56667766 ], [ 1.2785365, -0.39812552, -0.10809937 ], [ 0.27827935, -0.44844848, 0.96398202 ], [ 0.21855164, 0.45886341, 0.32492325 ], [ -0.47022447, -0.01039776, 0.50593266 ], [ -0.78416871, 0.04505597, -0.31041979 ], [ -0.71248986, -0.46618117, 0.28654755 ], [ 0.20865653, -0.28534661, 0.50538505 ], [ 1.15603894, 0.46846436, -1.66887164 ], [ 0.37868369, -0.12899363, 0.184774 ], [ -1.30455355, -0.42394114, 0.18107389 ], [ 0.28072235, 1.13522093, -0.45034969 ], [ 1.0537708, 0.26937639, 0.04624732 ], [ 0.22602079, 1.25595267, -0.22226682 ], [ -0.84140331, -0.05116336, 0.16416908 ], [ -0.48802423, -0.39514599, 0.54121336 ], [ -0.84545622, -0.9531282, 0.93636812 ], [ -0.50722639, -0.03243322, 0.48393482 ], [ 0.1994458, -0.66529979, 0.34448916 ], [ -0.20034078, 0.71878448, -0.08697368 ], [ 0.25636275, -0.70486639, -1.25187097 ], [ 0.83898892, 0.19132926, 0.68361761 ], [ -0.33973484, 0.31483373, 0.24310931 ], [ -0.08415529, -0.87418648, 0.00680382 ], [ 0.26212656, 0.24426913, -0.25129457 ], [ 0.82750535, 0.19545265, 0.08259836 ], [ -0.07340437, 0.03530602, -0.32256674 ], [ -0.08389026, 0.30256276, -0.72791 ], [ -0.38497974, -0.24715796, -0.90077351 ], [ 0.54208965, -0.52871547, -0.0817745 ], [ -0.9270585, -0.55801486, -0.21369295 ], [ -0.0581161, 1.37211099, 1.52629165 ], [ -0.21256717, 0.42598364, 0.27006263 ], [ 0.18193558, 0.00472378, 0.14524326 ], [ -0.67119863, -0.12868959, 0.972125 ], [ 0.04155585, -0.65154197, 0.84861625 ], [ 0.00988681, 0.37611696, 0.15549854 ], [ -0.61783739, 0.50756294, -0.9345403 ], [ -0.56021034, -0.14600202, -0.10861937 ], [ -0.78466309, -0.11995239, 0.81234893 ], [ -0.51911187, 0.4380405, 0.01429933 ], [ -0.27166689, 0.23690471, 0.09881042 ], [ -0.37963467, 0.95097336, 0.24608051 ], [ 0.74052007, 0.06122514, 0.11221059 ], [ 0.09377182, -0.39722908, -0.3068637 ], [ 0.1271538, -0.59352028, -0.46309518 ], [ 0.25880639, -0.15926594, -0.34897417 ], [ -0.14897387, -0.62955864, 0.19214104 ], [ 0.52885418, -1.0080932, -0.28624835 ], [ 0.32502746, -0.00610284, -0.18357049 ], [ -0.28523409, -0.39346659, -1.2196467 ], [ -0.14102273, 0.53325647, 0.20974833 ], [ 0.45162734, 0.76209014, 1.3210838 ], [ 0.28762969, -0.02222656, -0.73059467 ], [ 0.05084215, 0.10689843, 0.45164097 ], [ 0.2229785, 0.32691989, 0.04549062 ], [ 0.58062071, -0.05351457, -0.37558313 ], [ -0.38975254, 0.00940265, 0.07185324 ], [ -0.56109859, -1.13778095, 0.50516909 ], [ -0.08085056, -1.09773094, 0.00883321 ], [ -0.83454886, 0.47544653, -0.01015337 ], [ -0.24545341, 0.01042796, -0.00705999 ], [ 0.05843668, 0.04006231, 0.1739539 ], [ 0.05382097, -0.83524682, 1.6600126 ], [ 0.73690751, 0.10899173, -0.54426233 ], [ -1.08281012, 0.82620818, 0.15024415 ], [ 0.46868339, 0.30117855, 0.16340398 ], [ 0.35264836, -0.4354817, -0.44744199 ] ]
[ [ 0.020002441006783667, -0.006931766838823667, 0.005891876249752352 ], [ -0.006931766838823667, 0.01131075694448181, 0.006601461188916133 ], [ 0.005891876249752352, 0.006601461188916133, 0.018899998244188587 ] ]
true
null
null
null
null
null
2.083511
0.938382
null
CO_2681745785650258119303460
2681745785650258119303460073212649500425841644326337997558066562645949728801799421941795646139810304541525143198417245793186059737928596949712373559529968
11522821661544681850179790678743425241510834402976999871654868272619903939466228962305879474296706592205050953048778770997447036305375448208375635798823209
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.12483557, 1.62229758, 8.83978963 ], [ 1.10313767, 10.47511982, 6.45111555 ], [ 1.8562919, 5.72346731, 4.10945186 ], [ 2.17676706, 6.98535793, 0.93236575 ], [ 10.67590791, 5.37578117, 10.34390753 ], [ 9.1129143, 8.57778447, 5.06247422 ], [ 7.64154594, 0.29178851, 7.81032362 ], [ 5.86072392, 2.48668082, 6.09959493 ], [ 9.62539499, 2.44279625, 0.2138318 ], [ 9.69901396, 0.61134269, 5.22305384 ], [ 1.48960882, 10.04305119, 9.82276223 ], [ 6.01065954, 6.37475551, 4.53296215 ], [ 4.55756563, 10.19891828, 5.9606381 ], [ 6.186445, 3.01036666, 9.94996725 ], [ 5.13897984, 6.50672971, 9.46085818 ], [ 10.87527062, 5.92966673, 7.20591869 ], [ 7.2737392, 5.08277994, 1.28030692 ], [ 3.99731785, 0.87551747, 3.01118227 ], [ 8.23027394, 7.96195323, 8.21732506 ], [ 10.052821, 6.12060479, 2.26762666 ], [ 2.48423239, 2.12726066, 5.8453078 ], [ 4.21003323, 9.51676521, 0.34790038 ], [ 0.50692015, 2.83625264, 3.35561853 ], [ 9.21363854, 10.56227104, 10.8226359 ], [ 2.76160608, 7.58838757, 6.86543225 ], [ 3.36192683, 1.16485959, 10.98289875 ], [ 2.94982414, 4.1190217, 8.50998572 ], [ 3.66595714, 4.08758877, 0.82689704 ], [ 7.22970848, 8.15144372, 0.27074897 ], [ 7.43914135, 10.91733407, 2.26590457 ], [ 3.44703237, 8.44603833, 3.69352319 ], [ 8.60617032, 3.84226411, 4.86500614 ], [ 0.80788616, 5.42097226, 8.74375152 ], [ 7.66784851, 7.23810266, 5.09457412 ], [ 6.01275766, 0.25707692, 6.42889411 ], [ 10.64750971, 10.11755726, 5.42856759 ], [ 3.72904258, 8.07017209, 1.80735107 ], [ 0.1289619, 4.89956501, 3.15406049 ], [ 10.16833688, 2.36947446, 4.27903213 ], [ 3.44908755, 6.07232164, 8.14490928 ], [ 9.67126165, 7.55261134, 6.72944524 ], [ 7.94424435, 9.59048139, 7.15214127 ], [ 1.21341929, 6.43617822, 6.04080747 ], [ 8.46545197, 8.72553519, 10.0137379 ], [ 9.41608017, 1.11498464, 7.10309995 ], [ 1.68216542, 8.90860363, 7.9539693 ], [ 3.32474154, 5.96466892, 11.02728057 ], [ 2.97474598, 0.06014598, 6.46840909 ], [ 9.4507682, 4.81544174, 0.69155388 ], [ 1.61622483, 3.76846545, 4.90064699 ], [ 2.96641163, 3.17027398, 10.34963179 ], [ 5.19685493, 1.52075659, 10.47943797 ], [ 8.60812954, 0.76013607, 1.06924067 ], [ 5.56405486, 3.95319525, 0.72308379 ], [ 8.56475152, 9.53913643, 1.11878446 ], [ 11.10136224, 9.83990463, 10.79207852 ], [ 2.90411201, 5.10754023, 2.39942934 ], [ 2.21979205, 8.70994663, 11.20055846 ], [ 6.70312488, 4.49997888, 5.44368948 ], [ 9.98862731, 7.51556529, 3.60687603 ], [ 8.49262295, 10.50984909, 4.04747933 ], [ 1.47537075, 0.8657489, 10.13886985 ], [ 3.58854697, 10.6278654, 10.0092565 ], [ 9.66474195, 6.38312601, 8.89657629 ], [ 9.85030516, 4.54011665, 6.22808779 ], [ 8.30231142, 6.90657065, 1.49308167 ], [ 6.10904683, 9.61861912, 1.29252097 ], [ 6.16518929, 5.98173168, 2.66235922 ], [ 5.28469679, 8.38480981, 4.6228175 ], [ 2.383858, 9.01618938, 5.3993702 ], [ 10.07043437, 0.98308113, 10.16370196 ], [ 6.56182815, 6.14490452, 11.01390864 ], [ 4.34669708, 8.83668534, 7.30284266 ], [ 0.36807593, 11.05810386, 8.2446491 ], [ 4.989851, 4.46125765, 9.32170897 ], [ 2.09180789, 1.62889217, 3.69329376 ], [ 1.42253448, 2.91269222, 7.81312995 ], [ 0.20338912, 6.40344828, 0.60157164 ], [ 3.52967884, 11.13229304, 1.30080276 ], [ 5.96782579, 0.73871472, 2.70513541 ], [ 4.38003474, 1.85829021, 4.79650621 ], [ 6.59766919, 6.90608348, 8.27065303 ], [ 7.66471555, 11.16874621, 9.61933334 ], [ 3.65757146, 6.46858708, 4.87396363 ], [ 0.5169749, 1.03898963, 5.90824323 ], [ 1.69554234, 7.40298887, 3.02351698 ], [ 8.64074562, 4.85009544, 3.12699011 ], [ 10.72574547, 3.446886, 9.98318776 ], [ 3.63274354, 2.2117287, 1.44253386 ], [ 7.83151928, 3.23145152, 11.02610501 ], [ 11.12501619, 2.48157051, 1.52804659 ], [ 3.85425281, 10.4138853, 3.76421177 ], [ 7.66780761, 2.05801048, 5.2964563 ], [ 5.44868785, 8.26101362, 10.49194511 ], [ 6.57843761, 2.20373638, 8.03685732 ], [ 3.91940679, 3.20830831, 7.00286469 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5522" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1003026648740883935841140
10030266487408839358411408621299393814976840386438624629600523454737957026798543876574196783340289510103801560968081583381795858014676627506596979832721946
2025-04-16T17:19:38
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.784532
[ [ 0.04636285, -0.83405645, 1.30764079 ], [ -2.24017582, 0.43777501, 0.94638139 ], [ 0.68234304, 0.69859307, 0.87994789 ], [ -0.03449054, -0.24782997, -0.60144722 ], [ -0.2127109, 1.41624646, -0.3144795 ], [ -0.33729976, 0.25581578, 0.18070951 ], [ 1.55346287, -0.89147913, 1.52335316 ], [ 0.07326583, 0.59257492, -0.30074477 ], [ -0.02192578, -1.14546654, -0.01754533 ], [ -0.25752031, -0.71478767, 0.39711349 ], [ -1.27491917, -0.33352363, 0.41018146 ], [ -0.80285667, 1.69343222, -0.17088578 ], [ 0.25278915, -0.49903101, 1.17990625 ], [ -0.10143651, -0.25844521, -0.16920166 ], [ -0.52463567, 1.26183789, 0.26093145 ], [ 0.67321157, 1.08965032, 0.73366487 ], [ 0.31064109, 0.17104898, 0.33150264 ], [ -0.64453064, -1.01222222, -0.75343227 ], [ -0.99774186, -0.6025823, -0.78087137 ], [ 0.08763117, 1.23603707, 0.91959373 ], [ 0.16873011, -0.45754224, -0.64697386 ], [ -0.24761236, 0.42225103, 0.72155253 ], [ -0.44326951, -0.34908104, -0.49014826 ], [ 0.27401993, -0.35977098, 0.51067851 ], [ 0.10304437, -0.87557256, 0.03515078 ], [ -1.31451828, -0.23311657, 0.88954241 ], [ 0.59886316, -0.02545704, -0.69005019 ], [ -0.3145873, 1.77606157, 0.00596623 ], [ -0.3167046, 0.13923845, -0.40050092 ], [ -0.08008821, -0.30056709, 0.02203113 ], [ 1.51695662, -0.39460851, -0.07895096 ], [ -0.59017611, -0.08664984, -1.26041396 ], [ -0.8525231, 0.06064943, 0.43206594 ], [ -0.66850088, -0.0681414, -0.67443828 ], [ -0.59999786, -0.1909814, -0.39800155 ], [ 0.41245505, 0.46399693, 0.05248034 ], [ 0.31304368, -0.38329952, 1.37942812 ], [ -1.32691067, 0.69648608, -0.22096203 ], [ 0.15075274, 0.10818232, -0.0828286 ], [ -0.28495846, 0.55461323, -0.32067222 ], [ 0.57233691, -0.68415666, 0.36873962 ], [ -0.54826625, -0.01104969, 0.58414726 ], [ -1.21168912, -0.50292444, -0.09723661 ], [ 0.3064386, 0.06331474, -0.51355673 ], [ 0.31555377, 0.73474151, 0.1737463 ], [ 0.02559839, 0.58164349, -0.35441515 ], [ -0.37504058, -0.32264248, 0.81165147 ], [ -0.11408548, 0.66851529, 0.50241463 ], [ -0.51196171, 0.41597899, 0.66411505 ], [ -0.03311646, -0.49053945, 0.7597545 ], [ -0.52727848, -0.08972542, -1.16906231 ], [ 0.63774776, -0.0163628, -0.41224513 ], [ -0.42321855, -0.01858217, -0.44811246 ], [ 0.97350034, 0.00799751, 0.55936156 ], [ -0.04845261, -0.33998916, 0.55617285 ], [ -0.79192256, -0.13288214, 0.36274655 ], [ 0.18320067, -0.09092925, -0.342563 ], [ -0.41028925, 0.14849685, -0.91739086 ], [ -0.09704349, -0.28272584, 0.48294789 ], [ 0.04572888, -0.53351704, -0.12697635 ], [ -0.79054736, 0.13184704, -0.99300508 ], [ 0.19406699, 0.59175445, -1.08553719 ], [ 0.25878603, -0.5249073, -1.04454298 ], [ 0.38493146, 0.04500445, -0.30012505 ], [ -0.21667049, -0.44727476, -0.30924032 ], [ 0.16354131, -0.63347861, -0.10770166 ], [ 0.99954225, 0.54848806, 0.41595972 ], [ -0.28857598, -0.41632127, -0.43408061 ], [ -0.2612491, -0.4446071, 1.18025452 ], [ 1.06144649, -0.9465423, -1.20587378 ], [ -0.1168933, 0.36380262, 0.52645085 ], [ -0.32537667, -0.01410949, 0.00199814 ], [ -0.11754849, 0.95857145, -0.40780669 ], [ 1.04352625, -0.04769732, -0.44283669 ], [ 0.67226066, -1.29546776, 0.13636013 ], [ 0.00272798, -0.32618974, 0.72113639 ], [ 0.94705868, 0.77199261, 0.05294462 ], [ 0.83303867, 0.31966071, 0.43271988 ], [ 0.79093333, 0.14259726, 0.420504 ], [ 0.51691516, -0.09911925, 0.3345016 ], [ -0.2299752, 0.75354512, -0.6549572 ], [ 1.36527825, 0.73049878, -0.23967986 ], [ 0.05971099, 0.58519889, -0.55869266 ], [ 1.08556025, -0.00185221, 0.43346553 ], [ 0.17055297, 0.35374957, -0.68105492 ], [ -0.016989, 0.44926478, 0.03207113 ], [ 0.58005956, -0.33427994, -0.10987994 ], [ 0.55361749, -0.98848137, -1.85062886 ], [ 0.71442132, 0.50232063, 0.06769935 ], [ -0.61357788, -0.37166168, -0.07928925 ], [ 0.05496286, 0.08103985, 0.55465762 ], [ -0.1349876, -0.10669275, -0.38182506 ], [ -0.18248175, -0.4714001, 0.24002844 ], [ 0.83456773, -1.08951374, -0.42315594 ], [ -0.34155173, -0.46070071, -0.16577196 ], [ -0.40124831, -0.27232328, -0.26018302 ] ]
[ [ 0.049539420379488795, -0.0068034982588606255, -0.003735395887259723 ], [ -0.0068034982588606255, 0.031999022176719065, 0.0025388141152433924 ], [ -0.003735395887259723, 0.0025388141152433924, 0.02954656666776398 ] ]
true
null
null
null
null
null
2.470966
0.995204
null
CO_1312210736525709884531163
13122107365257098845311639224672842234492144168024300941545339048350131186229560546904385759954479592127740189919806265847458782430491920517974495181163461
8019466525974590855985570165131139141678246464922512267434849697773347122666553389721764929072280995673236363563143644146735472773208716300309720985390160
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.05535542, 1.34531169, 8.31737474 ], [ 1.11631507, 10.28817033, 6.40079252 ], [ 1.92187335, 5.57817794, 3.96898774 ], [ 2.22669617, 7.10030121, 0.94015833 ], [ 11.32737171, 4.91276258, 10.23730235 ], [ 9.34134082, 8.4848638, 4.8040535 ], [ 7.5146911, 0.4839658, 8.22571663 ], [ 5.91633275, 2.63225422, 6.36570071 ], [ 9.72952874, 2.44745406, 0.16937838 ], [ 9.71973582, 0.71650846, 5.21398634 ], [ 1.48253227, 10.00882609, 9.68576348 ], [ 5.99065812, 6.45844317, 4.42070023 ], [ 4.61560069, 10.75146332, 5.83958377 ], [ 6.04549122, 2.68126416, 10.24083286 ], [ 5.19714644, 6.42570677, 9.6284423 ], [ 10.94982813, 6.01139675, 7.1125301 ], [ 7.22022497, 4.89242547, 1.22527533 ], [ 3.94856124, 1.08855801, 3.04130268 ], [ 8.4464786, 7.96769788, 8.43909626 ], [ 10.18514347, 5.84188276, 2.0089056 ], [ 2.40593057, 2.12828542, 6.07710135 ], [ 4.15768232, 9.71064975, 0.16996638 ], [ 0.83388839, 2.63437681, 3.08186134 ], [ 9.43848232, 10.40583871, 10.99065541 ], [ 2.94215744, 7.59687057, 6.75450213 ], [ 2.44451415, 1.27864805, 11.32228191 ], [ 2.86098336, 4.17457842, 8.72351275 ], [ 3.58873254, 4.11572866, 0.64008373 ], [ 7.11687012, 8.17735837, 0.55251049 ], [ 7.48011445, 11.11170498, 2.26648362 ], [ 3.35282988, 8.50507458, 3.64844336 ], [ 8.57144377, 4.01976124, 4.91574996 ], [ 1.10577349, 5.16005349, 8.40012793 ], [ 7.67299292, 7.37927068, 5.01986899 ], [ 6.14872507, 0.50146452, 6.77979365 ], [ 10.62972265, 10.08235238, 5.36610177 ], [ 3.31096027, 8.69031331, 1.64410141 ], [ 0.4154091, 4.63859379, 2.97063664 ], [ 10.43583041, 2.18910834, 4.09690268 ], [ 3.64417359, 6.1691671, 8.12284555 ], [ 9.7501611, 7.72648981, 6.70837839 ], [ 8.06541141, 9.8410948, 7.86107072 ], [ 1.34749014, 6.45509324, 6.0011852 ], [ 8.3178448, 8.72910955, 10.33161259 ], [ 9.25574425, 0.99339397, 7.17236045 ], [ 1.83704605, 8.8357835, 7.93331847 ], [ 3.63202491, 6.14716579, 11.13098448 ], [ 2.88174397, 0.03520409, 6.54241916 ], [ 10.05398806, 4.41262408, 0.5153397 ], [ 2.05805285, 3.69795531, 4.75551204 ], [ 1.93641709, 4.03490432, 10.69783115 ], [ 3.92657274, 2.34090529, 10.60347729 ], [ 8.91366771, 0.72250259, 1.16700518 ], [ 5.50870026, 3.76488146, 0.71449441 ], [ 8.47408282, 9.58680382, 1.29838877 ], [ 11.17905089, 9.61935237, 10.78573646 ], [ 2.93781833, 5.28602507, 2.18877548 ], [ 2.40779462, 8.58510438, 10.82988512 ], [ 6.632127, 4.48193057, 5.44011931 ], [ 10.21002566, 7.35228414, 3.53185491 ], [ 8.49021033, 10.68458974, 4.11718972 ], [ 0.82788622, 0.67599353, 10.28902129 ], [ 3.19723254, 11.02874457, 10.26103096 ], [ 10.05306912, 6.21876583, 8.99448287 ], [ 9.93067722, 4.67860115, 6.19215861 ], [ 8.42313111, 6.76131628, 1.40695114 ], [ 5.95985522, 9.80348624, 1.22190592 ], [ 6.23138502, 5.45423593, 2.8326699 ], [ 5.31122664, 7.99023089, 3.304198 ], [ 2.075839, 9.02962011, 5.29809886 ], [ 9.35726348, 0.64941973, 9.70258379 ], [ 6.6004873, 6.20129181, 11.16420873 ], [ 4.56271015, 8.790692, 6.4177447 ], [ 0.07922087, 10.68758018, 8.21953115 ], [ 4.76459947, 4.45192992, 9.57344072 ], [ 2.06061922, 1.29458963, 4.00512822 ], [ 1.49401013, 2.47911336, 7.93441121 ], [ 0.28260772, 6.34704184, 0.4455201 ], [ 3.16358479, 0.02761397, 1.41257886 ], [ 5.86430156, 1.00932683, 2.45091025 ], [ 4.52259742, 1.55900595, 5.15350546 ], [ 6.72925841, 6.93707512, 8.43950016 ], [ 6.51401258, 0.72806392, 10.01950589 ], [ 3.59381192, 6.66014736, 4.78524814 ], [ 0.37711408, 0.99621718, 6.2868902 ], [ 1.69588041, 7.34678976, 2.95961707 ], [ 8.72140341, 4.59338446, 2.96444754 ], [ 10.55404238, 3.10828729, 9.81824457 ], [ 2.7671843, 2.52294025, 1.79784671 ], [ 7.81697373, 3.26012922, 11.25116417 ], [ 0.12076486, 2.12077619, 1.25018312 ], [ 4.11451821, 10.51492677, 3.9577205 ], [ 7.92148986, 2.21652393, 5.25462001 ], [ 5.27020528, 8.40141486, 10.5325543 ], [ 6.75869315, 2.68974591, 8.21784735 ], [ 3.98246039, 3.19797111, 7.14874932 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2687" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1003096615017211425264023
10030966150172114252640235678279659484683609321028142611290235900928544433659021162607943958672236755593709818386635967449774123688708546674603798106103176
2025-04-17T17:56:16
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.516266
[ [ -0.48346741, -0.05361114, -0.92300404 ], [ -0.60343625, -1.84175924, 0.85424146 ], [ 0.70401291, 0.71476685, -1.5898151 ], [ -0.32435284, 0.0847223, 1.53159992 ], [ 0.82833917, -0.40521487, -0.50967797 ], [ -1.25698127, 1.35828265, 1.60968504 ], [ -0.32439774, 0.26593585, -0.51928937 ], [ 0.30788559, -0.37033675, 0.87582137 ], [ 1.31598086, -0.36332188, -0.05240085 ], [ -0.23923044, -0.56995706, -0.10326333 ], [ -0.62601949, 0.5528203, 0.33129991 ], [ 0.79171429, 1.83505577, 2.03254352 ], [ 0.5129193, 0.13211341, -0.07586709 ], [ -0.14027438, 0.98280141, 0.06760504 ], [ -0.38433285, -0.4855343, 0.02440767 ], [ 0.29457401, 1.36000459, 0.03985396 ], [ -0.10889732, 0.08584784, -0.86861812 ], [ 0.1904665, 0.41108049, -0.13166584 ], [ -0.11757343, 1.08839686, -0.17307124 ], [ 0.97881878, -0.23673509, 0.1223382 ], [ -0.87198482, -0.49775717, 0.17265425 ], [ 0.20001652, -0.23291813, -0.2083965 ], [ -0.1195364, -0.19929954, -1.57964464 ], [ 1.63550022, 0.5240519, 0.41933655 ], [ 0.29867765, -0.09071822, -0.82932109 ], [ -1.26500667, -0.51397604, 0.29004141 ], [ -0.86067522, 1.51406652, 0.36142462 ], [ -1.32513561, -0.54627679, 0.13797655 ], [ -0.05462925, -0.48678872, 0.02316786 ], [ 0.69108359, -0.31672838, 0.35375192 ], [ -1.16993781, 0.64045388, -0.74422734 ], [ -0.33849712, -0.03719972, 0.09148164 ], [ -0.10425193, 0.15809914, -0.74286375 ], [ -0.64344949, -0.91726952, -0.26404247 ], [ -0.20751106, -0.84855268, 0.65589119 ], [ -0.39732228, -0.03701549, -0.45803992 ], [ -0.20242332, 0.29038584, -0.2833794 ], [ -0.43661626, -0.41783829, -0.29515472 ], [ -0.33886132, -0.14738533, 0.56051087 ], [ 0.25094313, 0.09801238, 0.62795203 ], [ 0.93891417, -0.93522165, -0.06468493 ], [ -0.14731104, -0.25125394, 0.29753039 ], [ -0.85054028, -1.11172015, 0.81768533 ], [ -0.80910707, -0.58459258, 0.19856071 ], [ 0.01163554, 0.1571537, -0.02200327 ], [ -0.46270511, 1.05417246, 1.39235875 ], [ 0.43830028, 0.25575958, -0.89054752 ], [ -0.09531954, -0.04469954, 0.31256112 ], [ -0.0026795, 0.83030232, -0.01729056 ], [ 0.283703, -1.25082524, 0.17242107 ], [ 0.62293447, 0.0901181, 0.23260786 ], [ 0.76209155, 0.23722565, -0.62612637 ], [ -0.54363119, -0.87409264, 0.70735093 ], [ 0.77248331, 0.06187447, 0.83791047 ], [ -0.13324144, 0.31861063, -0.17347992 ], [ -0.32757568, 0.06610501, -0.3020497 ], [ -0.12251592, -0.20616985, -0.17835448 ], [ 0.37555456, 0.3638416, -0.65234618 ], [ 0.53771834, -0.05069315, -0.6982392 ], [ 0.45391736, -1.76511245, -1.74472787 ], [ -0.43007026, -0.30575889, -0.18039484 ], [ 0.57359211, -0.5508904, -0.42553236 ], [ 0.01849594, -0.36265421, -0.36580703 ], [ -0.55189053, 0.05520228, -0.00098881 ], [ 0.56742642, -0.26517034, 0.1563419 ], [ -0.18107555, -0.3805778, -0.19790326 ], [ 0.22665252, -0.29683215, 0.10307964 ], [ -0.19123981, -0.46299399, -1.15410733 ], [ 0.72390064, -0.68847078, -0.01112944 ], [ -0.74061068, 0.60642037, 1.17118465 ], [ 0.05819312, -0.03333551, -0.53353083 ], [ 0.65979901, -0.14934467, 0.16222973 ], [ -0.24677534, 0.27563931, 0.21171178 ], [ 0.99503216, 0.70672981, -0.27390172 ], [ -0.30960374, 0.19385531, 0.04105788 ], [ 0.0389596, 1.27081614, -0.07275898 ], [ 0.80414383, -0.2902168, -0.60691731 ], [ -1.2496894, 0.09665977, 0.16767979 ], [ -0.22888717, 0.44996002, 0.70649388 ], [ -0.04436268, 0.1112509, -0.39583737 ], [ -0.61081665, 0.23014979, -0.89984467 ], [ 0.46954537, 0.08378259, -0.1064499 ], [ -0.19725784, -0.31231178, -0.14327091 ], [ 0.84642585, -0.59233215, 0.76066874 ], [ 0.44175771, 0.11934478, -0.60213042 ], [ 0.24540751, 1.12640163, -1.17476285 ], [ 0.66522988, -0.20452801, 0.56794913 ], [ -0.96433004, -0.86794185, 1.23698428 ], [ 0.19062792, -0.02849318, 0.40507423 ], [ -0.41293872, 0.27992915, -0.32672607 ], [ -0.06546202, 0.36728498, 1.14513799 ], [ 0.52638257, 0.05929128, 0.14093685 ], [ -0.03242619, 1.18757389, -0.07191707 ], [ -0.26200283, 0.24121333, 0.31234105 ], [ 0.00205348, -0.10722365, 0.6129167 ], [ 1.08216428, -0.44716702, -0.84605087 ] ]
[ [ 0.04641683523185261, -0.0032458571623666024, 0.0024376673391038914 ], [ -0.0032458571623666024, 0.038637415161563195, 0.0062088252698587875 ], [ 0.0024376673391038914, 0.0062088252698587875, 0.03387768258838895 ] ]
true
null
null
null
null
null
2.850522
0.981549
null
CO_4429615636247399207801272
4429615636247399207801272852300786955343477625355265542277997270719607686606958440417420810569440217607185698048783990263510198973985822834645033138825097
6185188312422372297476074467091707907519421943591252328293727636690555897383766175952196434770668427828931276120390501818002373633441055011132279151142942
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.21838053, 1.42804314, 8.50455195 ], [ 1.11638712, 10.47714691, 6.32664491 ], [ 1.81297925, 5.63601802, 4.25246762 ], [ 2.32478176, 7.01665559, 0.99605755 ], [ 11.28505935, 5.03748689, 10.25726751 ], [ 9.32529546, 8.56536944, 4.7307547 ], [ 7.67300923, 0.40430874, 8.19668681 ], [ 5.87801836, 2.62802444, 6.26750125 ], [ 9.69653573, 2.4025521, 11.32359365 ], [ 9.74209038, 0.80379835, 5.24900406 ], [ 1.35693287, 9.90472179, 9.68910604 ], [ 5.9028652, 6.43544134, 4.30464088 ], [ 4.59376321, 10.72041831, 5.94228671 ], [ 6.05390783, 2.55380761, 10.17833033 ], [ 5.19059003, 6.45712645, 9.61858128 ], [ 10.89035286, 5.91180003, 7.10986879 ], [ 7.26427743, 4.8542433, 1.24260784 ], [ 3.87994778, 0.91018091, 3.05260821 ], [ 8.4711743, 7.81508113, 8.38555144 ], [ 10.16250012, 5.97660291, 2.07220255 ], [ 2.49105561, 2.15123886, 6.06398785 ], [ 4.09070179, 9.685877, 0.19139011 ], [ 0.86741106, 2.67108886, 3.12457284 ], [ 9.27179822, 10.40696453, 11.03229061 ], [ 2.96405519, 7.61245833, 6.7847995 ], [ 2.41473058, 1.36553574, 0.04087691 ], [ 2.91046166, 4.07711358, 8.69982152 ], [ 3.6958053, 4.20272443, 0.64835815 ], [ 7.10393596, 8.24322509, 0.44973073 ], [ 7.43556948, 11.18645555, 2.24676998 ], [ 3.51508672, 8.40224565, 3.74266534 ], [ 8.41248156, 3.98585722, 4.73743676 ], [ 1.05622267, 5.24429414, 8.4758593 ], [ 7.62042471, 7.57299377, 4.78316906 ], [ 6.23227519, 0.48164369, 6.6057279 ], [ 10.6705266, 10.21206645, 5.40215116 ], [ 3.55557503, 8.51295304, 1.71715221 ], [ 0.29658476, 4.80844835, 3.14780952 ], [ 10.50603647, 2.16673882, 3.97746644 ], [ 3.64808319, 6.21962031, 8.08549769 ], [ 9.63417018, 7.70303028, 6.67641648 ], [ 8.0630833, 9.80540479, 7.95582905 ], [ 1.21392583, 6.60645027, 5.95033545 ], [ 8.4523711, 8.68771171, 10.28523383 ], [ 9.340572, 1.08893381, 7.25199971 ], [ 1.8889891, 8.86124112, 7.78970497 ], [ 3.61417271, 6.06493568, 11.16603415 ], [ 2.92860469, 0.14895369, 6.69546644 ], [ 10.02193052, 4.40833426, 0.46496444 ], [ 1.90472618, 3.7061187, 4.84269441 ], [ 1.94712737, 3.89656495, 10.60199958 ], [ 4.00546686, 2.19708672, 10.64724267 ], [ 8.77647863, 0.8327543, 1.02247749 ], [ 5.58546443, 3.72059628, 0.68172527 ], [ 8.47000554, 9.52592368, 1.39041203 ], [ 11.09877819, 9.81255079, 10.97473536 ], [ 3.04151896, 5.25746792, 2.2229726 ], [ 2.25026209, 8.50306835, 10.9076771 ], [ 6.57938998, 4.43760358, 5.58714392 ], [ 10.28749464, 7.50463103, 3.56692678 ], [ 8.5747017, 10.82633999, 3.98156128 ], [ 0.86953829, 0.87792148, 10.14409809 ], [ 3.04148894, 10.91757516, 10.22799557 ], [ 10.09474691, 6.34523365, 8.95700245 ], [ 9.67738143, 4.79165297, 6.01707614 ], [ 8.43232731, 6.7643986, 1.35197188 ], [ 6.0229836, 9.99092539, 1.05444133 ], [ 6.31150931, 5.18078566, 2.976585 ], [ 5.41544412, 8.02369986, 3.34799522 ], [ 2.25151525, 9.06893354, 5.18832502 ], [ 9.48005758, 0.81735348, 9.88020962 ], [ 6.38177417, 6.25295638, 0.00336148 ], [ 4.63038292, 8.78002591, 6.38310958 ], [ 0.08907576, 10.58892244, 8.17550848 ], [ 4.89222686, 4.35123966, 9.53445653 ], [ 1.9895528, 1.0909269, 4.05618915 ], [ 1.59650994, 2.6310483, 7.99476701 ], [ 0.4929379, 6.2832746, 0.55016493 ], [ 3.39235018, 11.30755894, 1.30534931 ], [ 5.89512746, 0.96104969, 2.81857605 ], [ 4.4322302, 1.63671511, 5.1775641 ], [ 6.79076439, 6.843693, 8.46702576 ], [ 6.75106882, 0.69803461, 9.98151983 ], [ 3.70213195, 6.60058111, 4.82701317 ], [ 0.42287312, 1.13222187, 6.36265215 ], [ 1.79682252, 7.26112714, 3.12265214 ], [ 8.75251617, 4.57387248, 2.79128645 ], [ 10.67556496, 3.267621, 9.431798 ], [ 2.8543286, 2.49589219, 1.82910857 ], [ 7.81476616, 3.18152162, 11.22005764 ], [ 0.23651866, 2.10737345, 1.12282469 ], [ 4.09393536, 10.45528846, 4.00552724 ], [ 7.96702751, 2.09987816, 5.16348759 ], [ 5.34501011, 8.38591082, 10.43145573 ], [ 6.60730486, 2.56048117, 8.1204762 ], [ 3.89408502, 3.28685201, 7.10292219 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2779" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1003263873994661006331388
10032638739946610063313887294020211834025651114546698374562839986801782818450204061667881336534793279668306961777362257080304653738908019781713522757963189
2025-04-16T16:45:12
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.402393
[ [ 0.33757457, 0.37597016, -0.64201877 ], [ -0.85185854, -0.33117375, -1.8645529 ], [ -0.79270796, -1.52550314, 0.13914218 ], [ -0.12734689, 0.64587901, 0.37788629 ], [ -0.18022736, -0.21455134, 0.94922173 ], [ 0.73647409, 0.67410567, 0.08322024 ], [ 0.01197651, -0.68479083, -1.48146121 ], [ 0.38180547, 0.2397528, 0.42557163 ], [ -0.80106491, -0.13194805, 0.22865939 ], [ -0.01146957, -0.82163251, -0.91361204 ], [ -0.79383847, -0.77538122, 0.60562901 ], [ 1.7736273, 0.46509996, -1.85096407 ], [ 0.07063599, -0.42199166, -0.45551693 ], [ 1.71134635, 0.53860707, 0.50895956 ], [ 0.26840368, 0.65792069, 0.08302038 ], [ 0.05725607, 0.92613353, -1.11792732 ], [ 0.89645396, 0.46240398, 0.24173991 ], [ -0.16769605, 0.09359964, -0.15538455 ], [ -1.75421874, -0.10443612, -0.16924944 ], [ -0.2285033, -1.07524433, 0.08360195 ], [ 0.5152984, -1.07744024, 1.15440346 ], [ -1.03415993, -0.38578524, 0.54368419 ], [ 0.34136581, -0.81484749, 2.48269152 ], [ -0.0333282, -0.50850181, 0.74021761 ], [ -0.25085326, 0.17325515, 0.69575983 ], [ -1.55113611, 0.55147374, -0.45888065 ], [ 0.2457302, 0.85415518, 1.21992448 ], [ 0.36832845, -0.73260601, -0.13087347 ], [ 1.21452323, -1.21719641, -0.91999797 ], [ 0.96013187, 1.24434431, -0.99621654 ], [ 0.27849919, 0.29098884, 0.00813706 ], [ -0.59067359, -0.7921561, 0.69976288 ], [ -0.23349274, 0.03329858, 0.39719897 ], [ -0.50105727, 0.20812368, 0.6178274 ], [ 0.25919324, 0.83061205, 0.52536299 ], [ 1.45905281, -0.49358938, 0.9381921 ], [ -0.06053154, 0.21737118, -1.45344264 ], [ -0.59820665, 1.13718464, -0.61258124 ], [ 0.80696921, 0.46309888, -1.21165638 ], [ -0.16695474, 0.7225508, -0.03201445 ], [ 0.63097922, -0.39701153, -0.12357824 ], [ 0.19281301, 0.06529037, 0.66888643 ], [ -0.43750319, 0.4213967, 0.37782399 ], [ -0.58348413, -0.24552135, -0.12051266 ], [ 0.00430737, 0.38267279, 2.01393508 ], [ -0.32978989, 0.00727128, -0.90302765 ], [ 0.21699038, -0.67652843, -0.45482594 ], [ 0.29000695, 0.14328074, 0.31558117 ], [ 1.31412848, 1.13071714, -0.20088741 ], [ -0.11800434, 0.7199006, -0.54921966 ], [ 0.26272616, 0.36276093, 0.06300946 ], [ -0.32848357, -0.56522701, -0.25490274 ], [ -0.59138825, 0.25477481, 0.41494719 ], [ -1.81677135, 0.58358944, -0.40144279 ], [ -0.68987766, 0.37148737, -0.06266581 ], [ 1.13701633, -0.45314791, -0.11013427 ], [ -0.673719, 0.40172744, 0.46800021 ], [ 0.04609037, 0.32659383, -0.31458061 ], [ -0.12719242, -0.65259134, -0.44144103 ], [ 0.08044253, 0.35101172, 0.12710699 ], [ -0.23334856, -0.33076178, 0.33959869 ], [ 0.90514275, -0.270635, 0.79068312 ], [ -0.0428235, 0.48056358, -1.13045264 ], [ -0.04402803, -0.2121704, -0.703329 ], [ 0.23240269, 0.08338214, -0.00919722 ], [ -0.58309448, 0.34263317, -0.52082903 ], [ -0.14626253, -0.70383665, 0.34223682 ], [ -0.64449445, 0.45061204, 1.97774065 ], [ -0.06280486, -0.74320472, 0.34752126 ], [ 0.67200146, -0.55465404, -0.18394572 ], [ -0.45875125, 0.22614155, -0.26938809 ], [ 0.11919979, 0.23612749, -0.06516607 ], [ 0.24123474, -0.05331563, -0.59036319 ], [ 0.1585333, -0.96767242, 1.04965609 ], [ 0.36747932, -0.18324178, 0.46375277 ], [ 0.25655095, 0.32167949, -0.2852308 ], [ -0.59544032, -0.24341511, -0.3061812 ], [ 0.14934804, -0.75081505, -0.28614261 ], [ 0.55231091, -0.62183072, 0.65562945 ], [ 0.23861379, 0.34598724, 0.01600629 ], [ -0.6670777, 0.56495497, 0.47970886 ], [ 0.75590558, 0.56020799, 0.21471224 ], [ -0.1764024, 0.65673983, 0.4302962 ], [ -1.10627073, -0.39796064, 0.59200353 ], [ 0.03778807, 0.87486503, -0.01035129 ], [ 0.4247689, -0.06016591, 0.43400704 ], [ -0.22867962, 0.04028105, -0.62822235 ], [ 0.12475972, 0.30247559, 0.02381932 ], [ -0.31179995, 0.48230067, 0.66231608 ], [ 0.93729605, -1.74081305, -1.25069754 ], [ -0.56488612, -0.29028193, -1.05779955 ], [ -0.29701431, 0.07127465, -0.05814701 ], [ -0.02488209, 0.95677812, -0.05510629 ], [ -0.16101881, -0.01455597, -0.1478667 ], [ -0.57597958, -0.60476817, -0.30051862 ], [ 0.29244298, -0.59069614, -0.64123807 ] ]
[ [ 0.04067501431737282, -0.005560565049034075, 0.002080616529241019 ], [ -0.005560565049034075, 0.027666703891776074, 0.002140731555730363 ], [ 0.002080616529241019, 0.002140731555730363, 0.028095837453628134 ] ]
true
null
null
null
null
null
2.635197
1.034864
null
CO_7281758539265382279974568
7281758539265382279974568126413847584999958853462563783874329858695832723766445416587491994220413210765720528409486980438988491083818234177461322543775671
7011219889882202435795790519084331058230333261631654685476992936203449386546564494748882377694926500154921300698324411414816130277505589819021741318808733
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.2273277, 1.47086771, 8.49156296 ], [ 0.90710052, 10.40042534, 6.46823348 ], [ 2.02376929, 5.75864693, 4.07627134 ], [ 2.35406649, 7.02342851, 1.04663413 ], [ 11.27466234, 5.10620221, 10.21883178 ], [ 9.11677461, 8.43493095, 4.77937513 ], [ 7.50382924, 0.44382916, 8.14560617 ], [ 5.86599692, 2.59239255, 6.14528259 ], [ 9.7261173, 2.46951779, 0.04403966 ], [ 9.55963283, 0.72330755, 5.31168707 ], [ 1.44418514, 10.03666359, 9.81403179 ], [ 5.87458483, 6.34641237, 4.43262232 ], [ 4.39664035, 10.60250329, 6.13318433 ], [ 6.12609282, 2.63961911, 10.08249547 ], [ 5.25291967, 6.37570153, 9.5448293 ], [ 10.90001357, 5.92940026, 7.16922726 ], [ 7.28013779, 4.87352008, 1.16885722 ], [ 3.9140546, 0.97348613, 2.98925393 ], [ 8.48423433, 7.95800262, 8.39755182 ], [ 10.25195055, 6.11369387, 2.06528348 ], [ 2.38150293, 2.18587636, 5.78220627 ], [ 4.27413561, 9.52872899, 0.28145064 ], [ 0.50083006, 2.82750034, 3.09198463 ], [ 9.28304291, 10.54503335, 11.05453278 ], [ 2.78242674, 7.61165371, 6.977743 ], [ 2.87109317, 1.15856024, 11.20789673 ], [ 2.87239301, 4.08709242, 8.45678713 ], [ 3.77212444, 4.24053454, 0.50744731 ], [ 7.20420113, 8.17001954, 0.50763096 ], [ 7.4248634, 10.89867668, 2.37124504 ], [ 3.50568387, 8.56019251, 3.8227161 ], [ 8.62763903, 3.91957776, 4.78769714 ], [ 1.0199757, 5.19730902, 8.40398802 ], [ 7.72084396, 7.07653703, 4.63124329 ], [ 5.95319481, 0.32393781, 6.75919902 ], [ 10.39386224, 10.15769639, 5.34525823 ], [ 3.89497122, 8.27946799, 1.92123017 ], [ 0.37038523, 4.800184, 3.11675534 ], [ 10.15553403, 2.42116191, 4.35281164 ], [ 3.65102287, 6.05304769, 8.04308438 ], [ 9.6457134, 7.64318985, 6.70115399 ], [ 7.95181147, 9.77728801, 7.75106859 ], [ 1.25378659, 6.33961464, 5.94511253 ], [ 8.4445042, 8.7694977, 10.29679201 ], [ 9.25573348, 1.02637984, 7.17736663 ], [ 1.73449231, 8.65205059, 8.31596342 ], [ 3.72383676, 6.23388863, 11.13700954 ], [ 2.70084106, 0.13651191, 6.61151435 ], [ 9.90342693, 4.48060127, 0.46259486 ], [ 1.98098415, 3.82538942, 4.85413669 ], [ 2.17565518, 3.87417107, 10.46852387 ], [ 4.29704691, 2.05799564, 10.32102671 ], [ 8.81864257, 0.66555494, 1.11651061 ], [ 5.71000316, 3.60342482, 0.78903005 ], [ 8.60527676, 9.40094276, 1.42622225 ], [ 11.08492272, 10.01034187, 10.9397207 ], [ 3.00279172, 5.18633635, 2.09488749 ], [ 2.29988065, 8.64980971, 11.19278242 ], [ 6.58144233, 4.4864744, 5.40735946 ], [ 10.2260112, 7.4175214, 3.5699767 ], [ 8.32211468, 10.54010148, 4.10903233 ], [ 1.20715258, 0.89185864, 9.9519778 ], [ 3.36061226, 10.7094061, 10.2500729 ], [ 10.10992171, 6.36661897, 9.10588023 ], [ 9.77029088, 4.65269613, 6.24084667 ], [ 8.50375175, 6.71767372, 1.36892905 ], [ 6.14448329, 9.87871729, 1.1016263 ], [ 6.1005815, 5.74983378, 2.52703996 ], [ 5.43806606, 8.41202203, 4.22668937 ], [ 2.07762454, 8.99617585, 5.49570764 ], [ 9.73057548, 0.87631416, 9.92174149 ], [ 6.65764149, 6.10140188, 11.04835319 ], [ 4.27368605, 8.92261568, 7.15260069 ], [ 0.15155019, 10.78523377, 8.21673592 ], [ 4.85608582, 4.3521901, 9.53627481 ], [ 1.86155244, 1.4336874, 3.84648924 ], [ 1.61010721, 2.63098032, 7.74559574 ], [ 0.39070535, 6.46846812, 0.53951765 ], [ 3.30995795, 11.17218961, 1.35102462 ], [ 5.83372367, 0.71411487, 2.64722271 ], [ 4.44794758, 1.71255762, 4.90423607 ], [ 6.80527744, 6.88658169, 8.31964087 ], [ 6.86657303, 0.61769653, 9.95259412 ], [ 3.81110954, 6.60427885, 4.75287508 ], [ 0.31548971, 0.97993004, 6.13651295 ], [ 1.73000037, 7.43174485, 2.99767371 ], [ 8.8334725, 4.63972833, 2.99292142 ], [ 10.70222645, 3.18811871, 9.66099176 ], [ 3.26828967, 2.37772656, 1.47680949 ], [ 7.81391554, 3.30465696, 11.22056248 ], [ 11.28553757, 2.24751433, 1.38729369 ], [ 3.8967554, 10.53867996, 4.14253664 ], [ 7.72335017, 2.02513949, 5.21235183 ], [ 5.45419979, 8.28094944, 10.55111732 ], [ 6.77210111, 2.56402596, 8.08070132 ], [ 4.00677814, 3.25691854, 6.97878362 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3386" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4914095734592995608740134
4914095734592995608740134395797428340258490766459291760650612048023510233799289151777192823726374364320979769473328560214019364536997691663584615106751848
2025-04-16T17:59:53
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.966881
[ [ 0.96028721, 0.62483115, 0.16484639 ], [ -0.39341398, 0.28781483, -0.1937731 ], [ 0.72710277, 0.32882917, 0.68102767 ], [ -0.78424574, 0.61620844, 0.35794212 ], [ -0.90668414, -0.25871644, 1.83327983 ], [ 0.81639634, -0.75360569, -0.71362915 ], [ -0.03452183, 0.73987793, -0.80181496 ], [ -0.43163789, -0.06329993, -0.24000668 ], [ 1.00966252, -0.09963076, 2.24011438 ], [ 0.16688928, 0.74426769, -0.82303895 ], [ 0.12344623, -0.09220322, 0.99212553 ], [ 2.12405286, -1.17303898, 0.5172082 ], [ 1.52461005, 0.5432376, 1.07012777 ], [ 0.27534533, 0.6089411, 0.73619137 ], [ -0.0420255, -0.83405643, -0.3123935 ], [ -0.85195076, -0.35049377, -0.03337674 ], [ -1.16119684, -0.70623071, 1.03423871 ], [ 0.00985218, 0.24573563, 1.13513413 ], [ -0.18239911, -1.28251588, 1.23277383 ], [ 0.11839246, -0.35810288, -0.60826911 ], [ -0.98475196, -0.09317792, -0.99108357 ], [ 0.00857251, 0.20745044, 0.6793609 ], [ -0.685126, -0.62686042, 0.02293847 ], [ -0.67644452, -1.4646453, -0.01868671 ], [ 0.6225872, -0.01838353, 0.75510439 ], [ -0.47653898, -0.38612106, -0.48991226 ], [ -0.04240587, 0.11522202, 0.32605123 ], [ 0.54257383, 0.99086648, -0.78272833 ], [ 1.6118741, 1.05212834, -0.4872419 ], [ 0.71352257, -1.03520784, -1.61437961 ], [ -0.27276658, -0.29665841, -1.09735827 ], [ 0.62079882, 0.82862706, -1.1547289 ], [ 0.41760171, 0.2072616, -0.99066873 ], [ -0.42522981, -0.38872329, 0.39662262 ], [ -0.34291027, -0.09062532, 0.73653189 ], [ 0.84858064, 0.52441142, 0.78503132 ], [ -0.23650133, -0.08987977, 0.40531957 ], [ -0.23516029, -1.19676206, -0.19186687 ], [ 0.16452431, -0.28689333, 0.34382697 ], [ -0.38341639, 0.74708627, -0.28977626 ], [ 0.04095693, 0.4549695, -0.10516848 ], [ -0.15684997, -0.28709972, 0.18832781 ], [ -0.14052861, 0.51577733, 0.26879344 ], [ -0.24895219, 0.24270292, -0.36500229 ], [ -0.84003853, 0.07616488, -0.15675714 ], [ 0.01691846, -0.07560697, -0.31212104 ], [ 0.67224314, -0.98722542, -1.13309257 ], [ -0.39797236, -0.06734188, -0.25277541 ], [ -0.39137879, 0.05580973, -0.44782031 ], [ 0.07706241, 0.14720619, 0.3211921 ], [ -0.02092277, 0.05580537, 0.27184384 ], [ -0.94806808, -0.65219355, 0.6876563 ], [ -1.099467, 0.86836722, 1.04944402 ], [ 1.86724786, -0.20960506, 0.07251741 ], [ 0.02643629, 0.73478844, -0.65038959 ], [ 0.21760009, 0.51049815, -0.02832727 ], [ -0.12862482, -0.51381922, 0.71473426 ], [ 0.47711087, -0.2399604, 0.32713467 ], [ 0.42374647, -0.71471674, 0.71181309 ], [ -0.42297917, 0.72415178, 0.62669802 ], [ -0.0314845, 0.22891427, 0.56040594 ], [ 0.44274645, -0.5666685, 0.40927228 ], [ -0.84156527, 0.11717111, -0.36011702 ], [ 0.2638567, -0.20768669, -0.78431109 ], [ 0.13468646, 0.55320754, 0.89875077 ], [ 0.51487836, -0.47376415, -0.14263043 ], [ -0.59096418, -0.3370472, -0.16832589 ], [ -0.12547908, -0.24013459, -0.81947056 ], [ 0.07195275, 0.46069777, -0.08646644 ], [ 0.54356524, -0.52813268, -0.17151941 ], [ 0.00450361, 0.01058204, 0.05080318 ], [ -0.03958145, -0.23355481, 0.05982956 ], [ 0.06146945, 0.19494459, -0.8712716 ], [ -1.2361271, 1.15318216, -1.24546507 ], [ -0.17605667, 0.97722019, -0.34609979 ], [ 0.16524613, -0.75885427, -0.31066414 ], [ -0.34820025, 0.23425673, -0.29848469 ], [ -0.14682734, -0.17254536, 0.03634678 ], [ 0.60863938, -0.06336612, -0.54453562 ], [ -1.30865309, 0.46280489, -0.21897508 ], [ 0.71118243, -0.04319697, 0.54662741 ], [ 0.5316171, 0.56364104, -0.26241164 ], [ -0.2596632, -0.16981371, -0.10638333 ], [ -1.62445461, 0.73247146, 0.08815078 ], [ -0.16586492, -0.70103962, -0.05866853 ], [ 0.23042991, 0.31880188, 0.42567201 ], [ -0.37998286, 0.0997966, -0.13179362 ], [ -0.52514219, -0.26044515, -0.50751702 ], [ 0.62007405, 0.05914191, 0.26298126 ], [ 0.01206125, -0.33262685, -0.06737383 ], [ -0.29008911, 0.16282226, -0.5190847 ], [ -0.68030251, 0.32181593, -0.20929715 ], [ -0.36838207, -0.30794716, 0.3994373 ], [ -0.13715947, 0.8918288, 0.05064856 ], [ 0.29854608, -0.51400928, -1.81215438 ], [ 1.13111946, 0.1805422, -0.12654194 ] ]
[ [ 0.043452646004307496, 0.002078911317740282, -0.0019773808011367034 ], [ 0.002078911317740282, 0.03200241026760088, 0.005014871841025931 ], [ -0.0019773808011367034, 0.005014871841025931, 0.03289881240663776 ] ]
true
null
null
null
null
null
2.480953
0.976315
null
CO_9140322799764910357715681
9140322799764910357715681295133966524161241435922668041226688556207290375685074120904440060474718009047973013949939724442892289744964424678136356064425010
2700573209096070543591343069105734434616381831979240053420091884172957919806961143545761648045775227733820863640011879901977373193810423347264327452625269
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.19138187, 1.34586911, 8.45571128 ], [ 1.01346325, 10.28691717, 6.49472934 ], [ 1.92650951, 5.61144932, 3.95703405 ], [ 2.32700903, 7.10135135, 0.95945516 ], [ 11.24669817, 5.15669088, 10.10663104 ], [ 9.17728552, 8.59807762, 4.75068202 ], [ 7.56773584, 0.46252168, 8.29430539 ], [ 5.88574183, 2.57666034, 6.24300552 ], [ 9.67627543, 2.45955549, 11.23317885 ], [ 9.70512172, 0.68375428, 5.39850372 ], [ 1.52169173, 9.94559291, 9.73265434 ], [ 5.83296561, 6.64745463, 4.421639 ], [ 4.41454772, 10.52842955, 6.04258712 ], [ 6.06047263, 2.61602441, 10.20472411 ], [ 5.18773861, 6.42074544, 9.65517075 ], [ 10.92340796, 5.99206321, 7.02354486 ], [ 7.32276409, 4.95534481, 1.1941731 ], [ 3.96522282, 1.02869175, 2.99892177 ], [ 8.32541759, 8.05566335, 8.23166804 ], [ 10.17353725, 5.98722334, 2.07959395 ], [ 2.50018904, 2.13738101, 6.00956238 ], [ 4.27639642, 9.65772511, 0.17006359 ], [ 0.72769685, 2.74143506, 3.10977056 ], [ 9.52222628, 10.36610767, 11.15987552 ], [ 2.85934963, 7.46396179, 6.80759512 ], [ 2.57140456, 1.27639505, 0.00104005 ], [ 2.88837311, 4.11628403, 8.60009224 ], [ 3.55930947, 4.13983375, 0.63557627 ], [ 7.14962374, 8.11362216, 0.49180335 ], [ 7.5549203, 11.07634251, 2.34203236 ], [ 3.38514345, 8.61968251, 3.71191309 ], [ 8.56000897, 3.78847502, 4.795343 ], [ 1.00935946, 5.22024196, 8.42521201 ], [ 7.51589045, 7.66409537, 4.99024108 ], [ 6.00890844, 0.42217884, 6.65055746 ], [ 10.55905276, 10.057904, 5.44016486 ], [ 3.67613946, 8.54727036, 1.70598931 ], [ 0.29311328, 4.91800397, 3.07342638 ], [ 10.28722839, 2.24219069, 4.18279541 ], [ 3.65355344, 6.07044614, 8.13577098 ], [ 9.69247817, 7.60887786, 6.66958805 ], [ 7.95324398, 9.91187062, 7.73410712 ], [ 1.25041764, 6.36021278, 5.87696709 ], [ 8.40860855, 8.72268354, 10.26002218 ], [ 9.40696724, 1.04700608, 7.36441707 ], [ 1.72464897, 8.7053772, 7.9495254 ], [ 3.68470812, 6.17142983, 11.24063698 ], [ 2.84391505, 0.11636548, 6.75204395 ], [ 9.986744, 4.52595924, 0.42406521 ], [ 1.92940229, 3.74051964, 4.75940521 ], [ 2.11656375, 3.8160175, 10.46797088 ], [ 4.21750791, 2.11693672, 10.71330177 ], [ 9.02651922, 0.56608363, 1.03968912 ], [ 5.43508945, 3.9147644, 0.96832847 ], [ 8.57361554, 9.3550779, 1.46943497 ], [ 11.29210724, 9.63348689, 10.97670103 ], [ 2.86008379, 5.33905949, 2.10629986 ], [ 2.48518271, 8.55299337, 10.79935515 ], [ 6.59973037, 4.34490316, 5.25998795 ], [ 10.12564486, 7.3745875, 3.51036536 ], [ 8.51126958, 10.58338343, 4.05921187 ], [ 1.03708151, 0.83775154, 10.09553114 ], [ 3.36001009, 10.91646271, 10.22921554 ], [ 10.02252057, 6.31203715, 8.99513919 ], [ 9.90282658, 4.64647632, 5.96149336 ], [ 8.38859173, 6.74815656, 1.3776357 ], [ 6.16981141, 9.92242376, 1.14621579 ], [ 6.28194836, 5.87231801, 2.75518042 ], [ 5.29403223, 8.37778368, 3.82378538 ], [ 2.23174994, 9.1088113, 5.37674384 ], [ 9.54064779, 0.70765974, 9.84219592 ], [ 6.681394, 6.14052134, 11.03635599 ], [ 4.39093784, 8.79279318, 6.99242191 ], [ 0.24815014, 10.58306257, 8.32494922 ], [ 4.81957034, 4.26617354, 9.64514205 ], [ 1.97165494, 1.38069445, 3.99633909 ], [ 1.66555109, 2.54408709, 7.90860986 ], [ 0.45817068, 6.40793195, 0.41544637 ], [ 3.18598048, 11.2787514, 1.46415574 ], [ 6.05172259, 0.90644385, 2.76438205 ], [ 4.35753277, 1.89607165, 4.91438871 ], [ 6.70214272, 6.95694682, 8.38184804 ], [ 6.760852, 0.68268125, 10.05274679 ], [ 3.83039504, 6.5161968, 4.92659596 ], [ 0.38571083, 1.01559966, 6.30469459 ], [ 1.77633971, 7.44601295, 2.99397688 ], [ 8.79552644, 4.53676174, 2.90005818 ], [ 10.74480404, 3.13427819, 9.64964283 ], [ 2.69561066, 2.52635147, 1.72183177 ], [ 7.75993952, 3.22629896, 11.24838967 ], [ 11.23922701, 2.23185315, 1.37708508 ], [ 4.08174329, 10.5834352, 4.06634337 ], [ 7.91234272, 2.00299441, 5.36994657 ], [ 5.38420526, 8.23424484, 10.58345186 ], [ 6.61647114, 2.56146163, 8.27181635 ], [ 3.9528497, 3.16637719, 7.07133654 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1756" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4914148052681329503684538
4914148052681329503684538311456659048202882826650989281360370031069673014746063396121390387907308137497834434821536777837114958738015887886601703314535324
2025-04-16T16:08:30
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.428147
[ [ 0.09012886, -0.48512795, 0.26444067 ], [ -0.38569381, -0.45710785, 0.57787258 ], [ 0.13999653, 0.10630836, -0.74795377 ], [ -0.40888972, -0.00496043, 0.30420814 ], [ 1.17501377, 1.50927389, -2.79227537 ], [ -0.32231035, 0.16927907, -1.28334157 ], [ 0.27988069, -0.28982303, -1.11758237 ], [ -0.39172158, 0.16708174, -0.02420408 ], [ -0.02865425, -0.45206787, 0.96659769 ], [ -1.14325654, -0.62571408, -0.18464095 ], [ 0.78562359, 0.17519924, 0.00802264 ], [ -0.34654645, 0.20920762, -1.09083331 ], [ 0.72591748, 0.02522774, 0.19784248 ], [ 0.25517597, 0.45763017, 0.30134241 ], [ 0.0492709, -0.42794621, -0.39499064 ], [ 1.44310262, 0.63600818, 1.64369599 ], [ -0.26265043, 0.83600858, -0.98031493 ], [ -0.87653426, 2.08507166, -0.99274895 ], [ 0.16606988, 0.07031597, 0.25174082 ], [ 0.32726273, 0.38970246, -0.19395585 ], [ 0.00247486, 0.60183227, -0.29307419 ], [ -0.47069686, 0.18232131, 0.03570244 ], [ 0.90211058, -0.16209756, -0.44437845 ], [ -1.76361199, 0.98321421, -0.49572299 ], [ 0.26357381, -0.16686787, 0.06693175 ], [ 0.31660138, 0.03618586, 0.32973107 ], [ 0.43263684, 1.04558557, -0.34800436 ], [ -0.23850657, -0.2913826, -0.078602 ], [ -0.04862258, 0.58028634, -1.01113871 ], [ -0.02002429, -0.5276114, -0.21836727 ], [ -0.38629058, 0.87697386, -0.13178577 ], [ -1.96138303, -0.82741389, -1.11471555 ], [ -0.02437648, -0.44402375, 0.46964938 ], [ 0.37566185, 0.59857429, 0.09865648 ], [ 0.19329978, -0.14489637, 0.33316372 ], [ 1.08064893, 0.74631166, 0.45968445 ], [ -0.14193773, -0.69727733, -0.76130035 ], [ 0.73894254, 0.29603518, 0.42556407 ], [ -0.6745637, 0.1391244, 0.81309911 ], [ -0.00484043, 0.0628995, -0.44411625 ], [ 0.45152579, 0.62114101, -0.19399305 ], [ -0.41942808, 0.50081361, -0.24553438 ], [ 0.2833334, 0.11914836, -0.08163828 ], [ -0.15335267, 0.05185479, 1.40622777 ], [ 0.65325763, -0.23525351, -0.54360348 ], [ 0.57643473, 0.26249253, 0.01579585 ], [ -0.08602458, 0.37088211, -0.09218862 ], [ -1.57050052, 0.0242401, 0.05419067 ], [ -1.17277636, -0.18665069, 1.90880694 ], [ 0.26532149, 0.06103943, 0.0147582 ], [ 0.33395295, 0.3767482, 0.5570892 ], [ -0.33907443, -0.22609316, -0.10172202 ], [ 0.22739043, 0.90017888, -0.14047957 ], [ -0.05011199, -0.04781257, -0.01397391 ], [ 1.05731776, -0.13495078, 0.56971592 ], [ 1.01334782, -0.6448892, 0.43342138 ], [ 0.21302573, -0.09766399, 0.70358816 ], [ -0.60502306, -0.26081563, -0.40099226 ], [ 0.55649913, 0.14625459, -0.44571007 ], [ 0.23827818, 0.25892908, 0.63814678 ], [ 0.57434163, -0.95722253, 1.04992377 ], [ 0.1674749, 0.56299515, 0.35639536 ], [ 0.69814776, 0.14991549, -0.02333199 ], [ -0.41629143, -0.05374153, 0.02105385 ], [ -0.44417797, -1.24143597, -0.28967167 ], [ -0.1900075, -0.60938195, 0.50201482 ], [ -0.70465436, 0.18961502, 0.44392534 ], [ 0.04002284, 0.23444099, 0.78172517 ], [ 0.64449229, -1.54057416, 1.03504278 ], [ -0.76431363, 0.75822, 0.33601028 ], [ -0.37792931, -0.1955004, 0.35572581 ], [ -0.19753262, -0.16888475, 0.80159933 ], [ 0.21127572, -0.47648145, 0.22616191 ], [ -0.05938654, 0.13078033, -1.92021552 ], [ 0.55515853, 0.03204466, 0.91599714 ], [ 0.33962565, -0.69317142, 0.17636862 ], [ -0.28042084, -0.84646935, -0.05742021 ], [ -0.28641261, -0.84093135, -0.00142326 ], [ -0.09040781, -0.65537695, -0.49870094 ], [ 0.0066301, 0.40732465, 0.13056881 ], [ 1.00490062, -0.19915641, -0.53116285 ], [ -1.0002925, -0.10048069, 0.09217015 ], [ -0.70476508, 0.06119134, 0.78073264 ], [ -0.26315462, -0.73866212, 0.03793126 ], [ -0.58437011, -0.40243865, 0.34578815 ], [ 0.34381451, -0.19058872, 0.35842063 ], [ 0.04475398, 0.22309603, -0.13065586 ], [ 0.47188946, 0.44202088, -1.22486854 ], [ 0.36777547, 0.60225284, 0.06378386 ], [ 0.20534358, -0.37639088, -0.39017903 ], [ -0.61867439, -0.09379905, 0.18403848 ], [ -0.40091083, -1.84445737, 0.33907756 ], [ 0.66059196, 0.17673722, 0.65973426 ], [ -0.26891258, -0.44968708, -0.58008368 ], [ 0.1296307, 0.02212119, -0.41968983 ], [ -0.06926084, -0.24824638, -0.24414922 ] ]
[ [ 0.020847091317137263, -0.00410981402082384, -0.0010848664544437722 ], [ -0.00410981402082384, 0.02483333142143426, 0.0027851478495372643 ], [ -0.0010848664544437722, 0.0027851478495372643, 0.020830627277119738 ] ]
true
null
null
null
null
null
3.384578
0.935943
null
CO_1875758238311270391592411
187575823831127039159241154393637210486763626641278192294517634906257736053784753521398320976806182027793185021408655077235628465662383963964854360365358
4929215590866178478729334666291905575291965486502866272794466135795555039224795557917556835194078120844512153223405754729958004736284578998695446272681452
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.31572437, 1.53998726, 8.61046286 ], [ 1.00086422, 10.34890228, 6.44644019 ], [ 1.76022206, 5.71249124, 4.14749898 ], [ 2.30851025, 7.02346748, 0.97695864 ], [ 10.92057194, 5.20614641, 10.39220552 ], [ 9.04286867, 8.66295902, 4.93619357 ], [ 7.59672725, 0.43200156, 7.93634199 ], [ 5.80452379, 2.65593887, 6.22750024 ], [ 9.72459722, 2.352168, 0.1134599 ], [ 9.88333839, 0.90938059, 5.45496533 ], [ 1.39697297, 9.88349712, 9.71674301 ], [ 5.8966693, 6.66109088, 4.4508808 ], [ 4.44147931, 10.69707287, 5.97700295 ], [ 6.25507489, 2.5983451, 10.05505745 ], [ 5.26606535, 6.29933435, 9.59583811 ], [ 10.89185198, 6.02018316, 7.1694662 ], [ 7.28220271, 4.82410023, 1.31603115 ], [ 4.02338806, 0.90959789, 2.98495946 ], [ 8.33293474, 7.8998682, 8.14886976 ], [ 10.08899422, 6.10192496, 2.16488678 ], [ 2.40627601, 2.16379099, 5.91299189 ], [ 4.25313232, 9.54366791, 0.20964043 ], [ 0.64628496, 2.85100587, 3.11874073 ], [ 9.45228284, 10.35848651, 10.98015349 ], [ 2.82833408, 7.59484632, 6.8911722 ], [ 2.88417495, 1.17195302, 11.10831586 ], [ 2.8361074, 4.13849244, 8.63487057 ], [ 3.64796956, 4.08201848, 0.71913442 ], [ 7.25190534, 8.03345437, 0.26870138 ], [ 7.47386201, 10.91810301, 2.16987767 ], [ 3.40857942, 8.52346698, 3.75672407 ], [ 8.68420045, 3.92776914, 4.89232622 ], [ 0.97926522, 5.34346068, 8.64202495 ], [ 7.5085421, 7.37821261, 5.23295745 ], [ 5.98309202, 0.47530198, 6.59069336 ], [ 10.44071855, 10.19918464, 5.45822167 ], [ 3.65748037, 8.43872873, 1.79419588 ], [ 0.05126633, 4.8947256, 3.20986827 ], [ 10.35543807, 2.35654415, 4.1294961 ], [ 3.59249237, 6.24186713, 8.22147768 ], [ 9.73574425, 7.58610127, 6.65371546 ], [ 8.08224203, 9.77313154, 7.44824034 ], [ 1.18258943, 6.43219486, 5.98551813 ], [ 8.39775145, 8.77560637, 9.94406252 ], [ 9.40771069, 1.27608598, 7.42954148 ], [ 1.47420618, 8.71751794, 7.89981971 ], [ 3.5683449, 5.89766777, 11.10108591 ], [ 2.8605219, 0.16921659, 6.74288945 ], [ 9.78510676, 4.58013342, 0.44582384 ], [ 1.81979681, 3.83555056, 4.837308 ], [ 2.53706843, 3.21668844, 10.40575861 ], [ 4.7443164, 1.61514025, 10.63793012 ], [ 8.9012367, 0.52324773, 1.08701798 ], [ 5.54731556, 3.83702657, 0.99967416 ], [ 8.5096336, 9.3745875, 1.11403363 ], [ 11.19357912, 9.69028137, 10.92239645 ], [ 2.61740152, 5.14481638, 2.0928697 ], [ 2.46252644, 8.48484794, 10.92225835 ], [ 6.64582182, 4.35188443, 5.44503634 ], [ 9.8211634, 7.54802332, 3.50899165 ], [ 8.25862558, 10.43747218, 3.9044229 ], [ 1.27184397, 0.71691451, 9.96465908 ], [ 3.26971753, 10.66171957, 10.11101864 ], [ 9.90155393, 6.32285971, 9.01350066 ], [ 9.89430268, 4.7732029, 6.16360508 ], [ 8.44511271, 6.72993354, 1.2258324 ], [ 6.18070307, 9.71685573, 0.98924327 ], [ 6.16314521, 5.89302605, 2.67052522 ], [ 5.37052755, 8.51335773, 3.80083976 ], [ 2.14409864, 9.00719553, 5.34926628 ], [ 9.9995448, 0.84169252, 10.0739531 ], [ 6.77922615, 5.94989156, 10.91546345 ], [ 4.32749779, 8.93880764, 6.80601748 ], [ 0.16476294, 10.76526226, 8.297789 ], [ 4.91786609, 4.20279705, 9.38880711 ], [ 1.8825427, 1.50458252, 3.91617572 ], [ 1.52572143, 2.83176297, 7.77082382 ], [ 0.31218669, 6.52913628, 0.57162752 ], [ 3.49547844, 11.19192308, 1.32807197 ], [ 5.93536255, 0.76262925, 2.62471497 ], [ 4.2668924, 1.80642261, 5.01713732 ], [ 6.76571917, 6.81716905, 8.28663279 ], [ 7.34498666, 0.63700571, 9.78208234 ], [ 3.70485365, 6.75345709, 4.89577607 ], [ 0.4780367, 1.09198814, 6.16907906 ], [ 1.67858211, 7.4181009, 2.9871106 ], [ 8.65680265, 4.60812047, 2.994006 ], [ 10.75112355, 3.18749966, 9.89887279 ], [ 3.00219454, 2.29388075, 1.59413356 ], [ 7.76402122, 3.09205635, 0.06548809 ], [ 0.03536871, 2.38247886, 1.30839696 ], [ 3.8545629, 10.63837333, 4.06918006 ], [ 7.98479542, 2.05665547, 5.23254845 ], [ 5.39523435, 8.13842878, 10.56506094 ], [ 6.67301761, 2.45929933, 8.05767129 ], [ 3.95903643, 3.30433498, 7.0317998 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3813" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4916520995414416654582769
4916520995414416654582769102809232029367329337521758413506533845289216044575656151406285667884412253278092322074867535515998188479594578001491173489932741
2025-04-16T17:29:32
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.982433
[ [ 0.01581236, -1.06186921, 0.78415605 ], [ 0.05708965, 1.05100707, 1.31930691 ], [ -0.88876065, 0.59687227, -0.59824392 ], [ 1.43966002, 0.58550131, 0.15764156 ], [ -0.97934073, 0.51337235, -0.69472899 ], [ -0.90588824, 0.77018633, -0.90117371 ], [ 1.92238171, -1.15998123, 0.32607231 ], [ -0.41760826, 0.05772019, -0.51147838 ], [ 0.085698, -0.98337908, -0.64628631 ], [ 0.69141908, -0.64221114, 0.36891595 ], [ 0.37686484, 0.91156831, -0.43466917 ], [ 0.26057014, 0.25529931, -0.55140293 ], [ 0.04181536, -1.30510252, 0.31490533 ], [ -2.09554055, -0.17336823, 0.38118637 ], [ 0.14638454, 0.16543464, 0.87573152 ], [ 0.76003095, -0.85055621, 0.48161579 ], [ 0.77454038, -0.56075066, -0.65156054 ], [ -0.2757073, 0.09501291, 0.07830323 ], [ -1.50590956, 0.42612489, 0.43143031 ], [ 0.47826459, 1.2265973, 0.64773656 ], [ -0.03513382, 0.55577996, -0.71212662 ], [ 0.50068338, 1.20891774, -0.2100239 ], [ -0.30333868, 0.36079465, -0.3876471 ], [ 0.0343149, -0.31065845, -0.34338732 ], [ -0.10747832, 0.20844963, 0.44315718 ], [ 0.01289687, -0.70658504, -1.27187246 ], [ 0.23418275, 0.16343568, 0.93559882 ], [ -1.15284415, -0.33277282, -0.18063092 ], [ -0.24265631, 1.05048331, -0.84959011 ], [ 0.49641407, -0.6518651, -0.04350627 ], [ 0.72784225, -0.1259668, 0.13371959 ], [ 0.10877847, -0.16088507, 0.79432178 ], [ 0.23495086, 0.22205709, -0.76781829 ], [ 0.12450641, -0.2687914, 0.27646005 ], [ -0.53060981, 0.18066482, -0.13948093 ], [ 0.27264477, -0.13753931, 0.07015638 ], [ 0.4608772, 0.13899138, 0.04260726 ], [ -0.04898502, -0.25705424, 0.192992 ], [ -0.74157905, -0.35510361, -0.18292443 ], [ 0.36287118, -0.14876367, 0.23306712 ], [ 0.18976754, 0.05121362, 0.70408581 ], [ -0.00032982, 0.64254452, -0.44156209 ], [ -0.12534613, -0.30070083, 0.60276296 ], [ 0.33189502, -0.32589561, 0.18214229 ], [ -0.58225723, -0.05697463, -0.49995529 ], [ -0.33808895, 0.22100789, -0.26311877 ], [ -0.05476391, -0.54518847, -0.0882615 ], [ -0.45759209, -0.78785562, -0.11467149 ], [ 0.06996233, -0.53298513, -0.91630047 ], [ 0.25485168, -0.82360385, 0.62115393 ], [ 0.41587521, 1.09805081, -0.41663832 ], [ -0.22835786, 0.5509613, 0.19556409 ], [ 0.36044268, -0.35689952, -0.39697157 ], [ -0.01924121, 0.00579086, 0.18897914 ], [ 0.8385693, 0.88214514, 0.68519784 ], [ -0.96480346, -0.58615548, 0.28522547 ], [ 0.14840948, -0.32782054, -0.25235544 ], [ -0.62176566, -0.01765266, -0.29860449 ], [ 0.03947287, -0.6607261, -0.3360495 ], [ 0.21068573, -0.51860104, -0.34093437 ], [ 0.08063335, 0.33326735, 0.32456977 ], [ -0.0778562, 0.74431759, 0.14459726 ], [ 0.50664946, -1.42020467, -0.17554797 ], [ 0.33234106, -0.23524486, -0.05359582 ], [ 0.15517779, 1.00656829, 0.28857023 ], [ 0.24835175, 0.58880755, 0.39512942 ], [ -0.48500083, -0.34536597, -0.29914511 ], [ -0.6690676, 0.22042893, 0.59481036 ], [ -1.3758651, 0.42507367, -0.38561449 ], [ -0.45767955, -0.23546144, 0.07000128 ], [ -0.05394311, 1.51799652, 0.10985402 ], [ -0.68901626, -0.50074527, -0.50166379 ], [ 0.1971411, 1.09293616, -0.24632484 ], [ 0.07301127, -0.60682608, -0.93483954 ], [ -0.08746771, -0.22028168, 0.13933612 ], [ -0.42430542, -0.26621611, 0.065696 ], [ -0.7992258, -0.21333105, 0.26816382 ], [ 0.28509491, 0.18278145, -0.60131159 ], [ -0.0099354, 0.37434565, 1.25034336 ], [ -0.07373309, 0.10863331, -0.03776254 ], [ 0.43783217, -0.08964897, 0.06580146 ], [ 0.69534074, 0.07143439, -0.25239142 ], [ -0.04022886, 0.40581463, 0.34294519 ], [ 0.32263355, 0.40948598, -0.45006185 ], [ 0.48524769, -0.03141028, -0.06427909 ], [ -0.11508337, -0.39417169, 0.51742493 ], [ -0.07590773, -0.93114458, 0.54337171 ], [ -0.3673167, -0.49608138, -0.04196374 ], [ 0.42565468, 0.57496178, 0.97813424 ], [ 1.11285265, 0.76786674, 0.59074898 ], [ 0.65632751, 0.05345059, 0.34575753 ], [ -0.19803572, -0.2319388, -0.44805983 ], [ 0.29432247, 0.22968456, 0.29244474 ], [ -0.36490899, -0.36724268, -0.17020196 ], [ 0.08248126, -0.51040702, -0.72959405 ], [ 0.00300695, -0.11688661, -0.26582621 ] ]
[ [ 0.021386862968260336, -0.005332365095762107, 0.00025873896461740207 ], [ -0.005332365095762107, 0.028778422697852912, 0.004546975973449431 ], [ 0.00025873896461740207, 0.004546975973449431, 0.023084541273316276 ] ]
true
null
null
null
null
null
2.268795
0.88524
null
CO_1117321865473775332638005
11173218654737753326380055968336575849332304285940104108745947764294097876121529150099872832529093785379661323079723934534955729220589103324369388404086962
452595087111832950376543157944513980557766009485105643463936561443346537383162848597175162749130347986140421288886613199652934728104654646934691231531804
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.00378622, 1.56035201, 8.56834095 ], [ 0.94260348, 10.31533644, 6.40026173 ], [ 2.0298391, 5.66795228, 4.12914149 ], [ 2.12547852, 6.96654465, 1.07092549 ], [ 10.96337272, 5.22575084, 10.28138404 ], [ 9.19551851, 8.55990157, 4.83702419 ], [ 7.48834151, 0.36916062, 7.87523334 ], [ 5.85397173, 2.65756852, 6.20934576 ], [ 9.67627204, 2.45792664, 0.2052994 ], [ 9.69300476, 0.85888546, 5.42881752 ], [ 1.35850575, 9.94037509, 9.76790941 ], [ 5.97939088, 6.4416343, 4.69425123 ], [ 4.38219596, 10.61813105, 6.02611531 ], [ 6.37647941, 2.59410252, 9.94801733 ], [ 5.22027651, 6.39991958, 9.51313477 ], [ 10.86762317, 6.00983395, 7.05812537 ], [ 7.16803108, 4.98016106, 1.35521961 ], [ 3.9902089, 1.005688, 2.88715065 ], [ 8.42198603, 7.88464434, 8.24099158 ], [ 10.09150031, 5.92509537, 2.13480796 ], [ 2.49882417, 2.14929245, 5.93261456 ], [ 4.11262062, 9.4108679, 0.18893601 ], [ 0.63664079, 2.81277158, 3.29128039 ], [ 9.26210647, 10.54793213, 11.00362344 ], [ 2.85989787, 7.57331326, 6.82422316 ], [ 3.01330271, 1.23855084, 11.06321609 ], [ 2.89568996, 4.16324695, 8.58177938 ], [ 3.78616515, 4.22764989, 0.65561065 ], [ 7.19977535, 8.10059499, 0.38544504 ], [ 7.35660738, 10.9304282, 2.27393224 ], [ 3.53883437, 8.56692136, 3.7030118 ], [ 8.59728399, 3.87781363, 4.78971369 ], [ 0.95605143, 5.28737147, 8.75060386 ], [ 7.65341874, 7.33825045, 5.14703765 ], [ 5.90401492, 0.43248681, 6.63376208 ], [ 10.49458252, 10.21464392, 5.43647312 ], [ 3.69509936, 8.21911977, 1.75719775 ], [ 0.27839698, 4.88281031, 3.11323343 ], [ 10.33226982, 2.51434985, 4.41304395 ], [ 3.5490977, 6.17077125, 8.13702075 ], [ 9.8399444, 7.64828827, 6.62036738 ], [ 8.00787689, 9.71076791, 7.56830628 ], [ 1.14889058, 6.50435787, 5.89668912 ], [ 8.31842181, 8.7873388, 10.06975981 ], [ 9.40148975, 1.12675967, 7.39693254 ], [ 1.63899349, 8.76613667, 7.93833803 ], [ 3.48655064, 6.06236976, 11.10061392 ], [ 2.81686223, 0.2567623, 6.70338942 ], [ 9.71615647, 4.58232546, 0.57278642 ], [ 1.8581564, 3.83013526, 4.83717725 ], [ 2.65780802, 3.26333197, 10.42128701 ], [ 4.83810684, 1.50108305, 10.37150383 ], [ 8.65084784, 0.71524216, 1.14303932 ], [ 5.59988627, 3.78203644, 0.99489491 ], [ 8.48033877, 9.42541866, 1.17734101 ], [ 11.15298806, 9.97404754, 10.97149703 ], [ 2.86784147, 5.23680225, 2.21309957 ], [ 2.28779893, 8.49233201, 11.03605995 ], [ 6.67763475, 4.45713414, 5.52235599 ], [ 10.04163975, 7.50036126, 3.50138839 ], [ 8.30306427, 10.32400412, 3.97398 ], [ 1.31082975, 0.82625669, 9.9489877 ], [ 3.22197129, 10.70683883, 10.12371782 ], [ 9.8321389, 6.33032634, 8.94027074 ], [ 9.83791822, 4.57472254, 6.16282243 ], [ 8.39005256, 6.70368852, 1.28779621 ], [ 6.04516482, 9.65802523, 1.28899669 ], [ 6.22768899, 5.7527678, 2.8856726 ], [ 5.44613542, 8.22475362, 4.11306734 ], [ 2.34218678, 9.18194967, 5.35434974 ], [ 9.97068674, 0.89049932, 10.11185974 ], [ 6.56026082, 6.15805065, 11.14967439 ], [ 4.43159077, 8.77197422, 6.87879263 ], [ 0.20516741, 10.83641411, 8.24495863 ], [ 5.06332405, 4.3273155, 9.54150589 ], [ 2.05877636, 1.47201358, 3.87597201 ], [ 1.64865907, 2.79549606, 7.73157769 ], [ 0.24620146, 6.311649, 0.63027868 ], [ 3.54739033, 11.15250712, 1.22152706 ], [ 5.94135191, 0.93363228, 2.6794188 ], [ 4.36932854, 1.91671636, 4.92782012 ], [ 6.70785247, 6.88492384, 8.30583049 ], [ 7.30060054, 0.40015771, 9.74857712 ], [ 3.69599847, 6.49485532, 5.06948857 ], [ 0.35658935, 1.06122569, 6.16891626 ], [ 1.78236646, 7.4652, 3.06859206 ], [ 8.66116646, 4.6916528, 2.97585175 ], [ 10.82453066, 3.28389545, 9.87663005 ], [ 3.11043889, 2.35585158, 1.46431458 ], [ 7.73905134, 3.03545697, 11.23200646 ], [ 11.03599548, 2.30787603, 1.62901578 ], [ 4.06711197, 10.5822976, 4.05026798 ], [ 7.84219002, 2.01990002, 5.2165918 ], [ 5.41232419, 8.29981473, 10.44463007 ], [ 6.81943994, 2.51463512, 8.0056665 ], [ 4.05547448, 3.28381671, 7.07880226 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3967" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4918102293846830058516583
4918102293846830058516583708281766076617820890942011695951358197016330740276831578651563379215893205920829068410382158054363057231762482151227300737090131
2025-04-16T17:10:53
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.142469
[ [ -0.32029694, -0.11447037, -0.8361061 ], [ 0.61435644, 0.30847814, -0.00396108 ], [ 0.18283665, 0.50790688, 0.14070744 ], [ 0.68284594, -0.87577523, 0.50458321 ], [ 0.99315704, 0.84913985, 0.67740511 ], [ 1.75986805, 0.54378471, 0.08926242 ], [ -0.14698469, 0.2969992, -0.70092178 ], [ 0.03560831, -0.33898133, -0.5777259 ], [ -0.06861451, 0.19293219, 0.21747723 ], [ 0.52533243, 1.27029468, 0.32676922 ], [ -0.81274889, 0.11613286, 0.42537158 ], [ 0.41608035, -0.76924085, 1.32507192 ], [ -0.13300169, -2.03045554, 1.64348963 ], [ 0.59367802, -0.49730871, 0.63915357 ], [ 0.49636397, 0.44821844, -0.72583531 ], [ 0.303973, -1.04609158, 0.26245622 ], [ 0.41636516, 0.25865813, 1.02209312 ], [ -0.46904144, -0.30158279, 0.01496994 ], [ -1.60962894, -0.454183, 0.3878975 ], [ -1.22442405, 0.42771814, -0.28415638 ], [ -0.44247641, -0.12941408, -0.64400124 ], [ 1.15446449, 0.3208398, 1.02940782 ], [ -0.68147399, -0.62466981, 0.74329128 ], [ 0.20828822, -0.55573401, -0.10385395 ], [ 1.53080334, -0.27499036, -1.53349879 ], [ -0.42049279, -0.64154843, -0.1992898 ], [ 0.06601884, 0.39623175, 0.3067596 ], [ 0.96770971, 1.08542834, 1.30546988 ], [ 0.38848785, -0.05150745, 0.46802336 ], [ -0.12983282, 0.12083883, -1.3944897 ], [ -0.95325657, 0.92781014, 1.1509293 ], [ 0.40953186, -0.77251937, 0.42822141 ], [ 0.23612184, -0.40019278, -0.41657936 ], [ -1.39862555, -1.35763515, 0.43246214 ], [ 0.74012311, 0.36515101, -0.15077431 ], [ -0.10202409, 0.22039329, 0.1099383 ], [ 0.54847734, 0.10458024, 1.1004517 ], [ 0.92064977, -0.1756067, 0.2060802 ], [ -0.27437107, -0.74261944, -0.21201726 ], [ -0.53271606, -0.3305679, -0.10483521 ], [ -0.86248161, 1.05553425, -0.42428923 ], [ 0.01141244, -0.06200985, -0.1517259 ], [ -0.0404147, 0.21195311, 0.97594063 ], [ -0.13084685, -0.03391899, 1.27622123 ], [ -0.12602946, -0.06312711, 0.39437211 ], [ -0.52183194, 0.39961467, 0.28157745 ], [ -0.07252879, -0.07061401, 0.43268709 ], [ 0.01739188, 0.22054109, -0.5081311 ], [ -0.20826426, -0.00201019, -0.12932786 ], [ 0.34301173, -0.65077144, 0.11650798 ], [ -0.66556829, -0.45168446, -0.48705488 ], [ -1.06982614, -0.81302583, 0.09308737 ], [ -0.50783905, 0.14916707, 0.7400651 ], [ 0.10941219, 0.24774025, -0.34357312 ], [ -0.1423253, 1.2196773, -0.22305068 ], [ 0.40452999, -0.65097388, -0.72566865 ], [ 0.15952896, -0.18252201, -0.05078315 ], [ -0.29085856, 0.97675859, -0.94562889 ], [ 0.34962613, -0.70363405, -0.3819159 ], [ -0.15462301, -0.02484152, -0.08817331 ], [ 0.08780829, 0.16226479, -0.23829245 ], [ 0.07787125, 0.04326569, 0.52596125 ], [ -0.05507304, 0.29068264, 0.20664867 ], [ -0.62496474, 0.31210318, -1.04004185 ], [ -0.03610879, 0.68006478, 0.01659201 ], [ -0.26784313, -0.37973333, -0.21590357 ], [ 0.24535708, 0.525358, 0.14188189 ], [ 0.08297834, -0.10081719, -0.74103498 ], [ -0.38713149, 0.54263741, -0.65473995 ], [ -1.16518943, 0.85627204, 0.34570363 ], [ 0.4124446, -0.65576097, -0.33399511 ], [ -0.63405594, 0.58245742, -0.40406528 ], [ 0.5325098, 1.11373201, 0.19184087 ], [ -0.64077672, -0.82816082, 0.1448039 ], [ 0.08144575, -0.55345631, -0.15779451 ], [ 0.03402376, 0.60445787, -0.03679654 ], [ 0.53810518, 0.29291754, -0.96070448 ], [ -0.72828637, -0.06633076, -0.27145941 ], [ 0.07264879, 0.49113994, -1.12552818 ], [ 0.32782568, -0.83581863, -0.16276134 ], [ -0.27716679, 0.23834403, 0.91206113 ], [ 1.11201243, -0.04146275, 0.07630041 ], [ -0.42915222, 0.38328724, 0.49255149 ], [ 0.65991882, 0.12547121, -1.40038073 ], [ 0.9127447, -0.51487529, 0.44195426 ], [ -0.38657494, 0.01909749, 0.40736465 ], [ -0.06838111, 0.16535788, -0.52205107 ], [ 0.32509515, 0.13777187, 0.08615478 ], [ -0.07603516, -0.41020916, -0.788063 ], [ -0.70247853, 0.42360485, -0.05245133 ], [ -0.0862441, -0.21568705, -0.69348883 ], [ 0.33274751, 0.30145934, -0.89584338 ], [ -0.29303447, 0.758922, 0.00952285 ], [ 0.15448576, -0.95154076, 0.03836897 ], [ 0.25530763, -0.12013488, -0.76243378 ], [ -0.4479715, -0.36593497, 0.52994802 ] ]
[ [ 0.04029535221763735, -0.001159746800619399, -0.005875995572385274 ], [ -0.001159746800619399, 0.03221341835223464, 0.006257763457435666 ], [ -0.005875995572385274, 0.006257763457435666, 0.03385575689708629 ] ]
true
null
null
null
null
null
2.615626
0.94556
null
CO_9773762242313238120875597
9773762242313238120875597148625910591791994651458146817771831776371703772662386106355055254977259475264506006860689504992173430509542086359313604988714767
1763436685175152541520447007551948290848070696570465721197500714780136028343193961896065355983134383901505683971424524417731501681092570389337884951657557
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.23656128, 1.51723412, 8.50650845 ], [ 0.98416208, 10.3033065, 6.34921122 ], [ 1.98203723, 5.59113634, 3.97879449 ], [ 2.2060978, 7.07532171, 0.93091138 ], [ 10.99492473, 5.02573328, 10.16900849 ], [ 9.20829529, 8.52684885, 4.70812302 ], [ 7.5925633, 0.3378505, 8.22695359 ], [ 5.87917103, 2.78277116, 6.44537476 ], [ 9.74102575, 2.30210849, 0.15421944 ], [ 9.61747268, 0.70423584, 5.33973326 ], [ 1.47308241, 10.07969277, 9.72495183 ], [ 5.94413864, 6.48747718, 4.48067888 ], [ 4.4889482, 10.93215652, 5.89525061 ], [ 6.14544596, 2.70692503, 10.23464103 ], [ 5.16900372, 6.47631145, 9.64927009 ], [ 10.92758301, 5.94432864, 7.00709458 ], [ 7.28239214, 4.84568881, 1.25549101 ], [ 3.97256981, 1.03109044, 3.02572103 ], [ 8.49405036, 7.91450315, 8.2668693 ], [ 10.28478416, 5.91618207, 2.07580014 ], [ 2.37790636, 2.14013477, 6.01189525 ], [ 4.1211452, 9.56091987, 0.10719613 ], [ 0.74899482, 2.70482645, 3.17483345 ], [ 9.47409903, 10.40982581, 11.22237963 ], [ 2.75680099, 7.63571314, 6.81689464 ], [ 2.68228167, 1.29269239, 0.05059981 ], [ 2.83011985, 4.3018222, 8.55917534 ], [ 3.64717705, 4.18499957, 0.43451299 ], [ 7.28321523, 8.09626926, 0.29999371 ], [ 7.39597066, 10.84887345, 2.38104782 ], [ 3.5201252, 8.4558018, 3.67746094 ], [ 8.59908278, 3.82829545, 4.80555013 ], [ 0.98255351, 5.40330428, 8.52631523 ], [ 7.64482709, 7.53470804, 4.95368186 ], [ 5.92911622, 0.5158825, 7.00674631 ], [ 10.53657176, 10.10311865, 5.42734026 ], [ 3.56522248, 8.45379228, 1.6413753 ], [ 0.21299024, 4.74603045, 3.12111042 ], [ 10.299996, 2.37898233, 4.24644879 ], [ 3.66510029, 6.31629593, 8.15822887 ], [ 9.86397698, 7.56927722, 6.68972621 ], [ 8.03595616, 9.79581557, 7.76253841 ], [ 1.12870144, 6.31505954, 5.76889337 ], [ 8.5480197, 8.81384768, 10.10771879 ], [ 9.30957888, 1.05683504, 7.31766908 ], [ 1.67712592, 8.8570655, 7.92636598 ], [ 3.66090133, 6.19275307, 11.11136294 ], [ 2.76861103, 0.146267, 6.7049367 ], [ 10.02769421, 4.39977897, 0.53581322 ], [ 1.92126393, 3.72717048, 4.78632864 ], [ 2.15215044, 3.87088822, 10.46880314 ], [ 4.28621823, 2.17451089, 10.73406147 ], [ 8.81691368, 0.53083796, 1.18629147 ], [ 5.59326358, 3.78928826, 0.82719251 ], [ 8.6084385, 9.2408179, 1.40535129 ], [ 0.03435154, 10.13011426, 11.21054501 ], [ 2.79185599, 5.23043787, 2.0216288 ], [ 2.37051349, 8.5257074, 10.82850586 ], [ 6.6733541, 4.49008263, 5.59116353 ], [ 10.18693354, 7.39033625, 3.48864627 ], [ 8.33630494, 10.47088302, 4.14547213 ], [ 1.17406666, 0.97545929, 10.05105937 ], [ 3.26852, 10.8899331, 10.15231791 ], [ 9.91698081, 6.26490554, 9.09401853 ], [ 9.87882492, 4.50336834, 6.17452835 ], [ 8.48070687, 6.65723782, 1.30125266 ], [ 6.11116455, 9.60098445, 1.20619942 ], [ 6.20990658, 5.52130042, 2.87871841 ], [ 5.4387004, 8.15474843, 3.74056405 ], [ 2.069834, 8.8834152, 5.23819284 ], [ 9.57701916, 0.79313724, 10.02645645 ], [ 6.66914279, 6.08179212, 11.08156656 ], [ 4.27265699, 8.89331066, 6.44140794 ], [ 0.34461164, 10.88693303, 8.20001973 ], [ 4.70514029, 4.42118627, 9.64411412 ], [ 1.96696315, 1.23821854, 4.0434996 ], [ 1.54997403, 2.70294677, 7.91579268 ], [ 0.36904869, 6.34196292, 0.49895774 ], [ 3.36634138, 11.2134976, 1.43340167 ], [ 5.94984964, 0.90530603, 2.67898579 ], [ 4.47902408, 1.61777437, 5.01534192 ], [ 6.71126471, 7.0632248, 8.37119792 ], [ 6.77469648, 0.7568215, 9.93619709 ], [ 3.66221103, 6.51191616, 5.01637982 ], [ 0.26134544, 1.13069317, 6.17426868 ], [ 1.82777995, 7.35968823, 2.95133834 ], [ 8.73967118, 4.54171582, 2.96757687 ], [ 10.50309996, 3.1275277, 9.65031898 ], [ 2.94711072, 2.52281982, 1.83074693 ], [ 7.88004749, 3.07136315, 0.03914349 ], [ 0.00158863, 2.11869065, 1.46551517 ], [ 3.92512346, 10.48595608, 4.04341836 ], [ 7.87025366, 1.97625655, 5.29638005 ], [ 5.40310193, 8.44066971, 10.38951883 ], [ 6.59107244, 2.85703297, 8.27996898 ], [ 3.95412213, 3.39431416, 6.92083297 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1963" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4923204750660081832381412
4923204750660081832381412134230173783436656525851641715663084022397786846657621745050434889011291430464656699564096204843432767933031805300460900990973592
2025-04-16T16:07:38
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-954.223915
[ [ -0.06088694, -0.53390662, 0.19429772 ], [ 0.85546334, 0.03127341, 0.792702 ], [ 0.34652248, 1.37962574, -0.04576144 ], [ -0.37356931, -0.40950801, -0.72369448 ], [ 0.67405314, 0.23912597, 0.41349399 ], [ -0.82322531, -0.50631174, -0.20640946 ], [ -0.15227399, -0.38095994, 0.22511648 ], [ 0.26223633, 0.29942908, 0.57725442 ], [ 0.38865601, 1.14113315, -0.46646935 ], [ 0.33971792, 0.72001207, -0.6170921 ], [ 0.44103175, -0.94215439, -0.66237924 ], [ 0.24688537, -0.06120536, 0.2373119 ], [ 0.4777789, -1.29406239, 0.47695105 ], [ 1.10955841, -0.14688712, 0.01857878 ], [ 0.64478165, -0.10477618, -0.4971303 ], [ 0.50598836, 0.05288333, 1.29050625 ], [ 0.26284327, -0.19352612, 1.04276442 ], [ 0.56072099, 0.45993564, -0.7861946 ], [ -1.21386232, 0.1254893, 0.49782014 ], [ -0.98541843, 0.14391206, 0.24808589 ], [ -0.6455003, 0.41251419, 0.059501 ], [ -0.4906445, 0.12136199, -0.60941664 ], [ 0.3092085, -0.48612272, 0.54689138 ], [ -0.51628778, -0.9199133, -0.24637262 ], [ 0.13892488, 0.12788802, 0.13222817 ], [ -0.49288314, 0.69890609, 0.74255347 ], [ -0.77125694, 0.9046172, 0.78063685 ], [ 1.0518579, 0.50163537, -0.07924287 ], [ 0.60862792, 0.32179984, -0.74367753 ], [ -2.03325957, -0.40015314, -0.36146592 ], [ 0.39932313, -1.76173314, 0.55316519 ], [ 0.07080173, 0.2698573, -0.08433644 ], [ -0.37224293, -0.1433518, -0.64274224 ], [ 1.30040481, 0.34064575, 0.22067136 ], [ -0.51728382, 0.44715559, -0.54201848 ], [ -0.28822689, 0.27612837, -0.43291318 ], [ 0.27639841, 0.62796733, 0.21232169 ], [ 0.07196727, -0.46171131, -0.45144685 ], [ 0.06357479, -0.38289621, 0.77221254 ], [ -0.13028973, 0.26334828, -0.00255434 ], [ -0.83272712, -0.00046756, 0.21869798 ], [ 0.73452118, -0.24526039, 0.28298506 ], [ 0.04003848, -0.64929991, -0.71967206 ], [ 0.02481612, -0.22276877, -0.81047161 ], [ -0.9423919, -0.25570182, 0.59259116 ], [ 0.06472965, -0.57313339, -0.10053066 ], [ -0.118256, -0.10299039, 0.39686446 ], [ -0.74282222, -0.30430298, 0.68066541 ], [ -0.35145012, -0.05020287, 0.62843477 ], [ -0.53477435, -0.7382466, 0.20785738 ], [ 0.06318501, -0.11202629, 0.39844746 ], [ 0.72836538, 0.12658053, 0.07414614 ], [ 0.84870309, 1.48475023, -0.27122112 ], [ -1.08772216, -0.42188092, -0.62296969 ], [ 0.16473009, -0.51862181, -0.30297631 ], [ -0.90390259, 0.11030748, 0.22026406 ], [ -1.0352555, 0.79030515, -0.29702299 ], [ -0.09313198, 0.17254184, -0.22683328 ], [ -0.50418463, -0.38378885, 0.43729133 ], [ 0.13440786, 0.3270997, 0.04341836 ], [ 0.82635922, -0.08450817, 1.3611541 ], [ 0.032678, 0.47393736, -0.01119268 ], [ 0.00557402, -0.91756729, 0.58231458 ], [ -0.05582381, 0.40758146, -0.9952205 ], [ -0.07431394, -0.32511291, -0.87611427 ], [ 1.33314516, -0.53547322, 0.75561349 ], [ -0.00594696, 1.40749706, 0.96060657 ], [ 0.1981628, 0.0137818, -0.47788641 ], [ -1.2015024, 0.18082769, -0.22768699 ], [ 0.44344443, -1.05376976, -0.38866189 ], [ -0.59475222, -0.43431825, 0.01672126 ], [ -1.1475434, -0.39193585, -1.59519845 ], [ 0.06423921, 0.49143671, -0.25694749 ], [ -0.04867886, 0.90658971, -0.09671389 ], [ 0.30701742, -0.29113466, -0.24880268 ], [ 0.04607032, 0.53263419, 0.1540098 ], [ -0.00826354, 0.15363155, -0.12797957 ], [ 0.22196541, -0.48172381, 0.14893404 ], [ 0.09331698, 0.3683461, -0.12522922 ], [ -0.79984574, -0.64966585, 0.36088728 ], [ 0.2684346, -0.38115436, -0.28512047 ], [ 0.52841142, -0.04027958, 0.40781497 ], [ 1.01787751, 0.51808749, 0.89531703 ], [ 1.01040958, 0.71677209, 0.75485715 ], [ 0.05509229, 0.35119212, -0.25474952 ], [ -0.36109603, -0.1300052, -0.61547611 ], [ -0.12469985, -0.07604024, 0.10454626 ], [ -0.22854895, -0.39610306, -0.11113514 ], [ 0.14287931, -0.7451573, -0.25314055 ], [ -0.66075621, -0.26528263, -0.1397173 ], [ -0.46054948, -0.03361471, -1.05044878 ], [ 0.80549749, 0.84285524, -1.08205279 ], [ 0.72683792, 0.44403404, 0.2859647 ], [ -0.20766528, 0.50321995, -0.03109955 ], [ -0.29822511, 0.134022, 0.24015767 ], [ 0.89162749, -0.32528367, -0.5210268 ] ]
[ [ 0.027124839443918566, -0.005353573968466187, 0.005112219560356726 ], [ -0.005353573968466187, 0.017354966280881085, 0.0027701564873564783 ], [ 0.005112219560356726, 0.0027701564873564783, 0.02667989317473381 ] ]
true
null
null
null
null
null
2.10355
0.916775
null
CO_1009044125163332949605360
10090441251633329496053605340983339984985251699707548050937887161308750429743081123589001178978878293492646066332867403393543249596606626458354759542412643
9978718002360619044349999149840822291986189919190340028231903256247695418943127941304669913299594771000216987861779380899172548977401619754091471344371683
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.0362123, 1.61790273, 8.70421161 ], [ 0.96420474, 10.38628628, 6.46829772 ], [ 1.94069898, 5.58371979, 4.14471894 ], [ 2.27850054, 7.05246264, 1.10823732 ], [ 10.88129001, 5.31179923, 10.2346109 ], [ 9.1202921, 8.57563571, 4.92294037 ], [ 7.65473127, 0.29765563, 7.73723193 ], [ 5.87236186, 2.50026336, 6.07224131 ], [ 9.69332006, 2.43690727, 0.26828638 ], [ 9.74110992, 0.59664577, 5.32534677 ], [ 1.41058407, 10.09425906, 9.85898677 ], [ 5.79889334, 6.59274604, 4.50962724 ], [ 4.49331031, 10.32175475, 6.00712914 ], [ 6.20871709, 2.92562785, 9.93050377 ], [ 5.17444417, 6.48768462, 9.56525184 ], [ 10.8320281, 5.88389908, 7.06618522 ], [ 7.34693501, 5.01779047, 1.2148782 ], [ 3.92552589, 0.96102397, 3.00129599 ], [ 8.37555278, 7.90625456, 8.15830376 ], [ 10.2144469, 6.09316597, 2.13253695 ], [ 2.50378243, 2.0326921, 5.87647777 ], [ 4.2434221, 9.47578396, 0.34413093 ], [ 0.5056143, 2.84870292, 3.35488845 ], [ 9.24403164, 10.58712003, 10.83552553 ], [ 2.69095172, 7.61212434, 7.05198011 ], [ 3.16620622, 1.15021852, 11.0276856 ], [ 2.92461601, 4.09774084, 8.53486621 ], [ 3.70901556, 4.14389097, 0.74461209 ], [ 7.26177791, 8.1327691, 0.35009004 ], [ 7.55871887, 10.98124475, 2.2657983 ], [ 3.28634308, 8.66252759, 3.74912069 ], [ 8.53847036, 3.75065336, 4.771911 ], [ 0.99002467, 5.33397309, 8.76148068 ], [ 7.45052574, 7.4395116, 5.09686246 ], [ 5.92126088, 0.22165349, 6.65665117 ], [ 10.54001379, 10.01492762, 5.57985822 ], [ 3.83692109, 8.12511033, 1.86812992 ], [ 0.12482401, 4.93487821, 3.32986499 ], [ 10.05520904, 2.30338216, 4.14445315 ], [ 3.60267265, 6.10069695, 8.15757788 ], [ 9.89990299, 7.59112909, 6.64947141 ], [ 8.0246674, 9.65986152, 7.11583913 ], [ 1.18861584, 6.4195044, 6.12281722 ], [ 8.45046433, 8.66341832, 10.06247378 ], [ 9.57129649, 1.11307119, 7.22958261 ], [ 1.61720008, 8.88534587, 8.1334746 ], [ 3.47443856, 6.00737193, 11.12479435 ], [ 2.93157428, 0.13996528, 6.53115521 ], [ 9.76034195, 4.69953941, 0.52593306 ], [ 1.91891577, 3.78213705, 4.91577262 ], [ 2.76485835, 3.2583191, 10.36119133 ], [ 4.93699887, 1.58780873, 10.36924131 ], [ 8.6481999, 0.71303006, 1.01005124 ], [ 5.67140814, 3.96768949, 0.9380269 ], [ 8.57685613, 9.59758366, 1.14385245 ], [ 11.09725289, 9.86485559, 10.84363183 ], [ 2.91285038, 5.01042954, 2.36023623 ], [ 2.31205901, 8.64304042, 11.22294951 ], [ 6.62467045, 4.3070645, 5.26397368 ], [ 9.98118776, 7.4544989, 3.6072993 ], [ 8.50377033, 10.52755219, 3.94733436 ], [ 1.35836685, 0.84521216, 10.11283873 ], [ 3.45104768, 10.70786494, 10.09295956 ], [ 9.71882855, 6.2179262, 8.93447262 ], [ 9.67560348, 4.56843894, 6.23124318 ], [ 8.36581208, 6.87724218, 1.42045936 ], [ 6.10244023, 9.50666514, 1.25934646 ], [ 6.14659852, 5.96996673, 2.76961948 ], [ 5.1912655, 8.62233589, 4.54523727 ], [ 2.15029341, 9.0439929, 5.52557189 ], [ 10.02795569, 1.06173631, 10.17902789 ], [ 6.76738054, 6.19929566, 11.07015827 ], [ 4.30746783, 8.74653349, 7.19118563 ], [ 0.24686865, 10.89281851, 8.27603321 ], [ 4.97942589, 4.40759308, 9.5149484 ], [ 1.97268219, 1.47177679, 3.76318701 ], [ 1.5167951, 2.66690486, 7.74543554 ], [ 0.28194109, 6.52048277, 0.58076911 ], [ 3.47226362, 11.09708171, 1.35202774 ], [ 5.98987468, 0.86468811, 2.62008753 ], [ 4.36188162, 1.95051966, 4.85914503 ], [ 6.63830353, 6.97201897, 8.23013527 ], [ 7.53793515, 11.08332967, 9.52637324 ], [ 3.61030038, 6.55496573, 4.73831253 ], [ 0.44715133, 0.92582758, 5.83989442 ], [ 1.69605409, 7.42813322, 3.10604665 ], [ 8.68244936, 4.60076895, 2.956899 ], [ 10.84284907, 3.33327462, 9.91752157 ], [ 3.30452883, 2.33331903, 1.52199219 ], [ 7.8733387, 3.25741681, 11.09989177 ], [ 11.236391, 2.40900893, 1.61046081 ], [ 3.56828894, 10.59250168, 4.14216197 ], [ 7.68447984, 1.85244801, 5.27037454 ], [ 5.35438611, 8.21878124, 10.5182836 ], [ 6.77335416, 2.33135833, 8.02322209 ], [ 3.92733227, 3.14476165, 7.08881894 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_4887" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4922667560699189290726212
4922667560699189290726212849841829148845725660751867536208138801878116999064931911230456910517894611025239452477321455816065117870708023308520097664903547
2025-04-16T17:24:20
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.010806
[ [ -0.71487989, 0.18320458, -0.51780592 ], [ 0.16151123, -0.14667081, -0.23912361 ], [ -0.87568907, -0.57776531, -0.99476635 ], [ 0.4113444, -0.08056468, -0.2580603 ], [ 1.13817897, 0.46127778, 0.28838653 ], [ -1.01404107, -1.04721009, 0.26589416 ], [ 0.72289359, -0.0404974, -0.67738691 ], [ -0.95466171, -0.46112132, -1.21306016 ], [ 0.12527154, 1.13547378, 0.83180236 ], [ 0.1333803, 1.82252867, -0.23282776 ], [ -1.15895299, -1.38162382, 0.98225592 ], [ 0.13822674, 1.10627879, 0.04056502 ], [ -0.51525873, 1.07136954, -0.90198991 ], [ 0.18385653, 0.72963802, -0.0341111 ], [ -1.34120504, -0.0096148, -0.1513395 ], [ 0.20839679, 0.51350486, 0.62420965 ], [ -0.75105711, -0.77313944, 1.05626903 ], [ 0.07639581, -1.04177996, 0.72526124 ], [ 0.01403031, 0.3629086, -0.1105281 ], [ 0.82561235, -0.63032552, 0.97360347 ], [ -0.08499284, 0.113909, 0.55559503 ], [ -0.04589398, -0.39939194, 0.56351967 ], [ -0.0690257, 1.35769672, 1.41165962 ], [ 0.33598638, -0.99114837, 0.41127296 ], [ 0.1175724, -1.94410745, 0.14200325 ], [ -0.8152176, -0.12008723, 0.519796 ], [ 1.04270616, 0.23121642, -1.22271402 ], [ -0.35997423, -0.14224601, -0.12468204 ], [ 0.08537689, -0.0033104, 0.58027053 ], [ -0.14245097, 0.03287787, -0.41575629 ], [ 0.41926992, 0.68852734, -1.47761754 ], [ 0.33098202, -0.31364051, 0.23027472 ], [ -0.63205117, 0.74723151, 0.11160773 ], [ -0.20951936, -0.667012, 0.28915134 ], [ -0.13353887, 0.25729837, 0.37759999 ], [ -0.97639472, -0.43885577, -0.28380894 ], [ 0.55757399, 0.86866192, 0.96765402 ], [ -0.1516595, -0.46863618, -0.78220767 ], [ 0.48447353, -0.67895632, -0.3572967 ], [ -0.01285757, -0.57702496, 0.49372475 ], [ -0.6685274, -0.0933149, 1.0662449 ], [ 0.18213795, -0.88608962, 0.3320619 ], [ 0.44744748, 0.38458835, -0.08079823 ], [ 0.43726314, -0.48482229, -1.12158927 ], [ -0.22762359, -0.55991075, 1.34581227 ], [ -0.1716529, 0.46494308, -0.53324269 ], [ 0.17472294, -0.45663685, -0.07182873 ], [ -0.631915, -0.00247358, -0.54505971 ], [ -0.41106762, -0.55736107, -1.11899001 ], [ 0.6544338, 0.0234668, 0.52404701 ], [ -0.58374023, -0.34934755, 0.1140966 ], [ 0.43538344, 0.64726739, -0.9753664 ], [ 0.03031914, -0.31810925, 0.4050675 ], [ 0.67876165, -0.43840466, 0.49608203 ], [ 0.0517142, 0.1873079, 0.00741312 ], [ 0.09700793, -0.16356424, -0.73891397 ], [ 0.30145461, 0.06817365, -0.12055594 ], [ -0.09707779, 0.8908273, 0.33792527 ], [ 0.09059739, -0.71541689, 0.78294282 ], [ 0.63897461, -0.0573716, -0.70346527 ], [ 1.01746041, -0.71835557, 0.32408177 ], [ 0.36123921, -0.88488554, -0.05178524 ], [ -0.07338311, -0.0919486, -0.14467735 ], [ -0.38792542, 0.29620737, -0.23862537 ], [ -0.10688024, -0.80158831, 0.10076325 ], [ 0.83360765, -0.51398718, 0.51203487 ], [ 0.3888295, -0.23903772, 0.0981347 ], [ 0.42947633, 0.42788503, -0.77201836 ], [ -0.02530683, -0.63837033, -0.01720216 ], [ -0.22968106, -0.00380782, 0.32823301 ], [ 0.22379882, 0.68523375, -0.84555646 ], [ -0.18464831, 0.90384883, -0.56859723 ], [ 0.40136851, 0.01586523, 0.09572299 ], [ 0.04014203, 0.85312586, 0.29784925 ], [ -0.26395938, 0.43887248, 0.04261429 ], [ 0.54651224, 0.11621466, 0.23127477 ], [ 1.70142457, -0.07399007, -0.82315702 ], [ -0.98201104, 0.10749365, 0.02311108 ], [ 0.13053275, -0.63602493, -0.72111547 ], [ -0.84510454, 0.57561658, -0.21398642 ], [ -0.48819533, 0.32896819, 0.84855046 ], [ 0.80978404, 0.96612033, -0.4936476 ], [ -0.16004414, 0.30473546, -0.44615952 ], [ 0.06915674, 0.16571406, 0.11560407 ], [ 0.19900575, 0.03106002, 0.95487341 ], [ 0.2388974, 0.90529118, -0.07181823 ], [ -0.24979892, 0.23431533, 0.35162669 ], [ -0.64449988, 0.24866515, -0.12723778 ], [ 0.41522665, 0.09422223, -0.47200851 ], [ -0.06244215, -0.08717603, -0.10228099 ], [ -0.34566324, -0.20219185, -0.75942185 ], [ -0.13792446, -0.00409334, 0.52494323 ], [ -0.35181578, 1.19248722, 0.26029733 ], [ 0.1455623, 0.28474873, -0.42957625 ], [ -0.10444153, 0.10986799, -0.06814535 ], [ -0.19736652, -0.71839312, 0.37672464 ] ]
[ [ 0.06292883462477247, -0.0004519992181875683, -0.0022911856672624843 ], [ -0.0004519992181875683, 0.04631974259051677, 0.005252797501063124 ], [ -0.0022911856672624843, 0.005252797501063124, 0.03915451505507326 ] ]
true
null
null
null
null
null
2.053505
0.931778
null
CO_2643598347111909330556239
2643598347111909330556239786462324946390760996808256135306837726033834371714904787310185229838378867670019764094155394893782247805381038617147110597779051
1303714003440554322124245457054942773062963679005006662203455323442233331918562977060602537862719827623285408428130749100891257090753452107984445558116074
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.01377685, 1.46862004, 8.38688912 ], [ 1.20034793, 10.42171017, 6.38477559 ], [ 2.0938838, 5.662872, 4.12626673 ], [ 2.15372672, 7.12956896, 0.82295979 ], [ 11.06555292, 5.0064173, 10.14387343 ], [ 9.23855471, 8.62337323, 4.71468566 ], [ 7.58975301, 0.36490683, 8.40291081 ], [ 6.0528134, 2.67657656, 6.39825289 ], [ 9.63427146, 2.25902164, 11.32705834 ], [ 9.70002081, 0.61527643, 5.37211425 ], [ 1.44022093, 9.77919716, 9.69180644 ], [ 5.89228725, 6.33070384, 4.40840303 ], [ 4.7285323, 10.59155623, 5.99642667 ], [ 5.76517411, 2.41453118, 10.41375648 ], [ 5.18800598, 6.3513013, 9.7229635 ], [ 10.8564136, 6.03673541, 6.87868409 ], [ 7.25642005, 4.75149922, 1.19606593 ], [ 4.14943056, 1.28143342, 3.03461315 ], [ 8.40769505, 7.83415431, 8.44710999 ], [ 10.16261205, 5.89402294, 2.04333769 ], [ 2.56685608, 2.17510808, 5.88699715 ], [ 4.65427502, 10.17646991, 0.05622403 ], [ 0.7844017, 2.63811964, 3.07265087 ], [ 9.41821024, 10.34934458, 11.3076268 ], [ 3.04179427, 7.70957978, 6.69515952 ], [ 2.24157833, 1.20278968, 0.25573573 ], [ 2.68103326, 4.31218874, 8.58794844 ], [ 3.49808299, 4.25249447, 0.57800051 ], [ 7.12369458, 8.09212105, 0.54216751 ], [ 7.51532918, 11.04128899, 2.43165692 ], [ 3.33922172, 8.82002093, 3.35159076 ], [ 8.62351586, 3.76370783, 4.63487475 ], [ 0.80945927, 5.0951244, 8.25688785 ], [ 7.44778489, 7.74415893, 4.69742815 ], [ 6.1930192, 0.36324116, 6.78495018 ], [ 10.80527189, 10.15610651, 5.31683386 ], [ 3.21956002, 8.80102047, 1.21460096 ], [ 0.19607986, 4.81952411, 3.21253094 ], [ 10.1859899, 2.30941141, 4.28255743 ], [ 3.5647293, 6.33223695, 8.15292449 ], [ 9.73581936, 7.76399844, 6.55506396 ], [ 7.91651528, 9.80486618, 7.98036319 ], [ 1.18111987, 6.47484541, 5.85261354 ], [ 8.34918642, 8.7286396, 10.41913677 ], [ 9.31783075, 1.05932233, 7.27504674 ], [ 1.94600404, 8.91610968, 7.82678081 ], [ 3.71917635, 6.23245521, 11.25836093 ], [ 3.09824557, 0.17693598, 6.70687926 ], [ 9.93702755, 4.35611794, 0.48383857 ], [ 1.87454041, 3.67174167, 4.70325901 ], [ 1.91241419, 4.32302613, 10.47587698 ], [ 3.73446252, 2.17127801, 10.8977378 ], [ 8.88154911, 0.64386089, 1.21144455 ], [ 5.40807141, 3.71787606, 0.74771038 ], [ 8.5387221, 9.37388518, 1.54892412 ], [ 11.31776312, 10.08493008, 11.22450052 ], [ 2.73676854, 5.2307219, 2.13157348 ], [ 1.69109832, 7.9329804, 10.33542226 ], [ 6.70664599, 4.46358145, 5.37914367 ], [ 9.97954905, 7.34332383, 3.5229577 ], [ 8.34565534, 10.73845213, 4.24028789 ], [ 0.82451477, 1.21559876, 10.1576036 ], [ 2.95902839, 10.83548611, 10.39319799 ], [ 9.94588782, 6.33464108, 8.93470997 ], [ 9.70189042, 4.91904595, 5.83160074 ], [ 8.2888441, 6.62423132, 1.3150278 ], [ 6.10548697, 9.8318483, 1.41601466 ], [ 6.10373565, 5.25716655, 2.84652753 ], [ 5.01345193, 7.96021188, 3.49775647 ], [ 2.42647841, 9.14854301, 5.19678593 ], [ 8.97451193, 0.52666869, 10.02490838 ], [ 6.50901205, 6.01235353, 11.1916983 ], [ 4.68093368, 8.79319878, 6.72428327 ], [ 0.26898337, 10.67908981, 8.19930371 ], [ 4.67801961, 4.26230869, 9.61928802 ], [ 2.03655979, 1.2325387, 3.97311702 ], [ 1.46851127, 2.6917338, 7.85684989 ], [ 0.27448002, 6.23664998, 0.55510473 ], [ 3.57125479, 0.14758882, 1.47840639 ], [ 6.1455852, 1.07206195, 2.6272657 ], [ 4.65831095, 1.91788308, 4.9469742 ], [ 6.81496205, 6.72673396, 8.56381445 ], [ 5.92816851, 0.33040744, 10.43350128 ], [ 3.82543247, 6.23917341, 5.09179011 ], [ 0.48618911, 1.03824268, 6.13594591 ], [ 1.86953252, 7.38573226, 3.00458055 ], [ 8.71815285, 4.37814871, 2.72875628 ], [ 10.49295661, 3.0464012, 9.60331924 ], [ 2.63845296, 2.58830032, 1.90374969 ], [ 7.68191097, 2.96207332, 11.27777128 ], [ 0.06192461, 2.00506545, 1.35098349 ], [ 4.3353162, 10.68186408, 3.96871538 ], [ 7.80774683, 2.0093266, 5.36033831 ], [ 5.38021341, 8.37346678, 10.66608145 ], [ 6.57950112, 2.31380795, 8.44819616 ], [ 3.94529878, 3.40688634, 6.95985455 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_862" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4924295196163180956258246
4924295196163180956258246264318998684406324917052896233775737649724496321177527650507051032045758054012205571416046656829356414491075589093353042601837637
2025-04-16T16:22:41
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.855614
[ [ -0.0210386, -0.59182086, 0.19512686 ], [ -0.40714265, 0.67985743, 0.58470455 ], [ -0.41715775, 0.26410292, -0.90497171 ], [ -0.9988403, -0.25869071, 0.45552178 ], [ 1.50400357, -0.86433942, 1.53656033 ], [ 0.52356212, -0.01514111, 0.75124592 ], [ 0.82006422, 1.62699801, 0.09312288 ], [ 0.9510015, -0.635807, -0.32196011 ], [ -0.75420125, 0.44457054, -0.4814696 ], [ 0.33418177, 0.65208262, -1.25463171 ], [ -1.15380774, 0.61298215, -0.47159848 ], [ 0.38968461, -0.6655426, -0.9162137 ], [ -1.27358196, -0.28195314, -0.31587227 ], [ 0.11413501, -0.5716343, 0.13100524 ], [ -0.02672209, 0.14916586, 0.31544852 ], [ 1.39590896, 0.23301007, 0.10612688 ], [ -0.48900432, -1.17514909, 1.0230282 ], [ 0.60709812, 0.77179698, 0.46068937 ], [ 0.19064188, 0.12518615, -0.14686765 ], [ -0.88224926, -0.22372772, -0.01038733 ], [ -0.0706606, 0.18853553, -1.4452556 ], [ 2.32457815, -1.03877679, 1.03001768 ], [ -0.4954916, -0.44119989, 0.57347115 ], [ -1.31815852, -0.39490504, -0.03389128 ], [ -0.3366849, 1.10766839, 0.85409148 ], [ 0.18438328, -0.21248138, -0.70653165 ], [ -0.35301735, 0.23437853, 0.04588453 ], [ 0.466381, 0.06859521, -0.33129101 ], [ 0.85123665, -0.19481226, 0.2476363 ], [ -1.06459509, -1.38166972, 0.50303543 ], [ -0.1084899, 0.78087344, -0.55026523 ], [ 0.05254483, 0.10711229, -0.89880374 ], [ -0.11309395, -0.4561985, -0.12414061 ], [ -0.54837796, -0.21422588, -0.25216022 ], [ 0.18197266, 0.6385731, 0.05434385 ], [ -0.23865193, -1.08608307, -0.03179461 ], [ 0.76939483, 0.31104733, -0.22071296 ], [ -0.63246081, 0.58562183, -0.55023725 ], [ 0.69571594, 0.37025362, 0.01514921 ], [ -0.41423769, -0.30408966, -0.35839853 ], [ -0.11139695, 0.20078045, -0.04646153 ], [ -0.05481188, -0.84413129, -0.1727125 ], [ 0.06811029, -0.52879537, 0.01217509 ], [ -0.33965961, -0.13031085, 0.10642726 ], [ -0.30879555, 0.48075086, 1.49057253 ], [ 0.09321443, -0.47589298, -0.80997373 ], [ 0.48989305, -0.04613892, -0.02900726 ], [ -0.72678529, -0.22303437, -0.52266019 ], [ 0.26418216, 0.42519426, 0.15529047 ], [ 0.21987085, 0.02744123, 0.12440519 ], [ -0.17468952, 0.00542249, 0.2966705 ], [ 0.00809922, 0.34012699, 0.14443358 ], [ 1.11476801, -0.02278471, -0.40198623 ], [ -0.41404069, 0.00170565, -0.27258518 ], [ -0.83458351, 0.28732996, 0.2692026 ], [ 1.39698531, -0.23344238, -0.08986848 ], [ -0.68000703, 0.92827057, 0.39465838 ], [ -0.69103447, -0.83059241, -0.10239525 ], [ 0.18335612, 0.44634047, 0.25958711 ], [ 0.41728093, 0.40434293, 0.05646479 ], [ -0.38924232, 0.57639681, -0.45532918 ], [ -0.11019601, 0.26309862, 0.03431646 ], [ 0.43048399, 0.53774606, -0.45934143 ], [ -0.65985621, 0.35805579, -0.29881105 ], [ -0.39791129, -0.04978177, 0.09505584 ], [ -0.14947967, 1.37524784, -1.05565253 ], [ 0.20946784, -0.16677699, -0.18940473 ], [ -0.2045817, 0.33530092, 0.7269221 ], [ -0.57583276, -0.10610806, 0.14624591 ], [ 0.68045509, -0.17111926, -0.66742493 ], [ 0.47915482, 0.25556597, -0.3612551 ], [ 0.5327061, 0.80508553, -0.06636314 ], [ 0.23999873, -0.24334857, -0.24211356 ], [ 0.19143071, -0.07217152, -0.27394176 ], [ 0.50893163, 0.44285608, -0.09507828 ], [ 0.11192114, -0.30092232, -0.27810803 ], [ 0.33141918, -0.23720741, 0.38164149 ], [ 0.68431704, 0.38018319, -0.13618631 ], [ -0.24353325, 0.24720039, -0.36152654 ], [ -0.54067656, -0.01332044, 0.10789661 ], [ 0.59173291, -0.33805973, 0.25743705 ], [ -0.34849334, -0.62833187, 0.37957983 ], [ -0.04628365, 0.20983414, 0.54472369 ], [ 0.40587399, -0.13856429, 0.98902792 ], [ 1.07678118, 0.25683348, 0.19721987 ], [ -0.26162686, -0.94716073, 0.91751014 ], [ 0.42617904, -0.30210922, -0.19782469 ], [ -0.1384584, 0.10999994, 0.20622739 ], [ -0.20146927, -0.67689341, 0.3416503 ], [ -0.09158649, -0.1807561, -0.78675965 ], [ 0.19911416, 0.1300583, -0.55085001 ], [ -0.62533672, -0.00298375, 0.67419952 ], [ -0.73708982, -0.40488367, 0.04948214 ], [ -0.07422357, -0.22726408, -0.16024247 ], [ -0.56574368, -0.51966778, 0.19989221 ], [ -0.88609691, 0.22286233, 0.8281466 ] ]
[ [ 0.028872466455603398, -0.0027775139658310515, -0.0017494503874363365 ], [ -0.0027775139658310515, 0.026882076645516364, 0.00735547662286797 ], [ -0.0017494503874363365, 0.00735547662286797, 0.031065263257397797 ] ]
true
null
null
null
null
null
2.746572
0.878437
null
CO_3070121782002073757535363
3070121782002073757535363782667278054807831044706408024049521490652062405230763879841371009470893792826735755251258362443241130398368564915782579735905175
4245889855324733675377816672868023167943203410470527664850765433251881608907106374896703738337173602767039861655665072287976693852233275121430977286271150
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.2405392, 1.51678309, 8.53554847 ], [ 1.06779638, 10.29567276, 6.48820397 ], [ 2.05514478, 5.5335122, 4.09739642 ], [ 2.27679884, 7.01399496, 0.94915808 ], [ 10.66197267, 5.29212716, 10.07703859 ], [ 9.23546628, 8.5895237, 4.71710769 ], [ 7.47646565, 0.41734554, 7.93555221 ], [ 5.75693243, 2.70500433, 6.23919052 ], [ 9.76429324, 2.37409238, 0.1957581 ], [ 9.67557765, 0.62801492, 5.46641747 ], [ 1.39070343, 9.95925896, 9.7563416 ], [ 6.08822482, 6.5164482, 4.4026756 ], [ 4.51778984, 10.63645376, 5.96437424 ], [ 6.23517249, 2.66126523, 10.09516995 ], [ 5.23745426, 6.46822034, 9.57456892 ], [ 10.8017373, 6.0703742, 7.02973646 ], [ 7.47459707, 4.93494822, 1.10985326 ], [ 3.90274567, 0.95444274, 3.0194022 ], [ 8.29321855, 8.03892541, 8.21714322 ], [ 10.29038073, 5.91817211, 2.14240963 ], [ 2.38872336, 2.08935719, 6.10569532 ], [ 4.02342635, 9.66840729, 0.22974347 ], [ 0.59619407, 2.66784453, 3.31627508 ], [ 9.34621491, 10.47323628, 11.04364033 ], [ 2.85366243, 7.51764868, 6.78825501 ], [ 2.8140499, 1.32308187, 11.18793644 ], [ 2.95349911, 4.20733782, 8.66204733 ], [ 3.80286967, 4.15932205, 0.68061667 ], [ 7.15627022, 8.19305693, 0.43178506 ], [ 7.47473586, 11.06811408, 2.30483891 ], [ 3.52691749, 8.41997141, 3.74080039 ], [ 8.61370005, 3.75183514, 4.87058402 ], [ 0.78720452, 5.54286781, 8.66835574 ], [ 7.72151399, 7.40393987, 5.13553929 ], [ 5.90264881, 0.44691998, 6.69584915 ], [ 10.69091242, 10.18153014, 5.39525542 ], [ 3.63391989, 8.32197204, 1.7487859 ], [ 0.39314913, 4.7094147, 3.14259816 ], [ 10.15705955, 2.21361847, 4.25483481 ], [ 3.6501804, 6.22111739, 8.17354676 ], [ 9.82244115, 7.78549083, 6.66415768 ], [ 7.9996803, 9.89257367, 7.57716429 ], [ 1.2279142, 6.4361167, 5.95207828 ], [ 8.3052554, 8.82862731, 10.13360659 ], [ 9.40820681, 0.97664912, 7.36705912 ], [ 1.80188456, 8.83378633, 8.03683205 ], [ 3.43279328, 5.98410148, 11.01586842 ], [ 2.9051788, 0.13232168, 6.79624302 ], [ 9.69320779, 4.52446374, 0.50097836 ], [ 1.87097409, 3.69504815, 4.91492539 ], [ 2.55451888, 3.34970824, 10.45406419 ], [ 4.61932245, 1.64846443, 10.55544668 ], [ 8.62586335, 0.77002779, 1.1354381 ], [ 5.71001052, 3.82712624, 0.80026829 ], [ 8.62610399, 9.44386952, 1.30885762 ], [ 11.03487069, 9.69986775, 10.88194916 ], [ 3.08476193, 5.10586005, 2.26595601 ], [ 2.32136136, 8.63083861, 11.03661283 ], [ 6.58338353, 4.28828928, 5.25599643 ], [ 10.09205116, 7.34858742, 3.51730641 ], [ 8.47074842, 10.46375617, 4.13117605 ], [ 1.1767035, 0.84168595, 10.04339062 ], [ 3.19795332, 10.7682851, 10.14932883 ], [ 9.59290263, 6.32468818, 8.81152977 ], [ 9.91028131, 4.64763466, 6.08293833 ], [ 8.50174268, 6.6809551, 1.37992211 ], [ 6.10351722, 9.83530563, 1.18325425 ], [ 6.33432839, 5.77204582, 2.62714233 ], [ 5.51731627, 8.24676875, 3.77260538 ], [ 2.12317783, 8.98089613, 5.37441653 ], [ 9.81785687, 0.88775145, 10.12398429 ], [ 6.65838459, 6.0651983, 10.95024948 ], [ 4.41160555, 8.82718664, 6.68059403 ], [ 0.15691315, 10.74241022, 8.26853293 ], [ 4.85733864, 4.27061144, 9.54049756 ], [ 1.93127744, 1.31071226, 3.99637773 ], [ 1.51643901, 2.84741769, 7.82671284 ], [ 0.25422369, 6.26765058, 0.48174566 ], [ 3.31449056, 11.193377, 1.39656534 ], [ 5.94019925, 0.90223663, 2.72854793 ], [ 4.26740348, 1.80240198, 4.98269367 ], [ 6.58548663, 7.17289565, 8.21357033 ], [ 7.02164524, 0.65181786, 9.75599435 ], [ 3.74248928, 6.59326211, 4.79673529 ], [ 0.35163335, 1.05547662, 6.29304543 ], [ 1.78408278, 7.3320175, 2.94926809 ], [ 8.7644829, 4.58434031, 3.05274269 ], [ 10.63515245, 3.27466696, 9.69289623 ], [ 3.15951397, 2.44341994, 1.62161441 ], [ 7.83899905, 3.07800249, 11.30926063 ], [ 11.21134102, 2.13998873, 1.58067111 ], [ 4.11049463, 10.44723293, 3.97861004 ], [ 7.93009057, 1.96885654, 5.46359675 ], [ 5.31089502, 8.27421368, 10.60519259 ], [ 6.74804779, 2.69427286, 8.02600021 ], [ 3.99110597, 3.29749453, 7.03442044 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3594" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4924250426107506021721374
4924250426107506021721374592224502207677161077915497437870929715568227969570810267114843106757448614804255530766754071999241543645944305233603993905448659
2025-04-16T16:29:51
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.12379
[ [ -0.18845583, -0.8088, -0.04957406 ], [ 0.42028336, -0.26413382, 0.20505693 ], [ -0.66487083, -0.06606606, 0.10950296 ], [ -1.50863804, -0.05673871, 0.71472144 ], [ 0.84245614, 1.04836386, 0.38899516 ], [ -0.0727122, 0.41173122, -1.3364344 ], [ -0.37371129, -1.23428264, -0.35110601 ], [ 0.06942983, -0.58356914, -0.37779626 ], [ 0.08398403, 0.33102529, 0.39383234 ], [ -0.45213171, -0.89775395, 1.1564838 ], [ -0.00087101, -0.81943625, 0.55045343 ], [ 0.53817025, 0.08054672, 1.14416146 ], [ 0.67836304, -0.39116721, -0.34986807 ], [ 0.34076297, -0.75828764, -0.70691703 ], [ -0.65085005, -0.05666585, -0.23082533 ], [ -0.24592132, -1.18357336, 0.10440256 ], [ -0.54803214, 0.19240646, 0.95812308 ], [ -0.7415714, -0.93417451, 0.03292985 ], [ -1.98588257, 0.43352555, 1.39476993 ], [ 0.19536915, -0.02864847, 0.1939225 ], [ 0.84498674, -0.29101864, -1.13824836 ], [ 0.50000074, 0.64845945, -0.95100742 ], [ 1.2851752, 0.04661629, -0.21414505 ], [ 0.2612376, -0.37581122, -0.66429279 ], [ 1.03607788, 0.10505002, -0.47453143 ], [ -0.61463728, 1.70164428, 0.96890146 ], [ 0.55871714, 0.73979723, 0.33452587 ], [ -0.86709316, -0.37659769, 1.87174853 ], [ 0.01629271, 1.3758111, 0.87932845 ], [ -0.71886212, -0.00235194, -0.22671372 ], [ 0.1328052, 0.34247631, 1.07383819 ], [ -1.32208227, -0.09175688, 0.0394155 ], [ 0.8712439, -0.34456246, -0.19031971 ], [ 0.49821769, 0.11228865, 0.28876538 ], [ -0.44841697, -0.45919915, -0.33663119 ], [ -0.39354638, -0.02425391, 0.05734146 ], [ 0.30866708, -0.04465059, -0.75728518 ], [ -0.26588176, -0.72471018, 0.1047258 ], [ 0.60820861, 0.21458676, -0.51600686 ], [ -0.41063316, -0.23260388, 0.06799387 ], [ 1.05111244, 0.04758724, -1.43168031 ], [ 0.72524223, 0.02804237, -0.05426839 ], [ -0.37045758, 0.56649514, 0.04871548 ], [ 0.49161141, 0.46744879, -0.42328737 ], [ 0.05013516, 0.0059968, 0.07766636 ], [ -0.38903175, 0.29018296, -0.09112925 ], [ 1.12668905, -0.83400424, -0.4317684 ], [ 0.17725921, -0.8736028, -0.21425753 ], [ -1.83573455, -1.16111316, 1.55670734 ], [ -0.08385278, -0.73309954, 0.09244904 ], [ 0.29112522, 0.13838036, -0.28773294 ], [ -0.07375118, -0.20296381, 0.20295262 ], [ 0.03036592, -0.53127045, 0.08427886 ], [ 0.30779713, 0.28152818, -0.01236567 ], [ -0.50068483, 0.6449034, -0.51419292 ], [ -0.6791342, 0.4648931, -0.17469275 ], [ 0.95936183, -0.19219557, -1.03320197 ], [ 0.43342196, 0.65101543, 0.03096966 ], [ 0.42722417, 0.29673773, -0.11712844 ], [ -0.39857608, 0.60315399, 0.52361618 ], [ 0.37107615, -0.06767812, -0.0283764 ], [ 0.63774053, -0.52442122, 1.09676494 ], [ -0.36383723, -1.3447877, -0.58892473 ], [ 0.13409042, 0.19386901, 0.10055258 ], [ 0.60570399, -0.03164845, 0.66132218 ], [ -0.33139057, 0.39219873, -0.18309626 ], [ 0.60020377, -0.44319552, 0.48199034 ], [ 0.34024927, -0.76723717, -1.03716447 ], [ -0.28392335, 0.20359931, -0.56481399 ], [ -0.59231319, 0.49644246, 0.43569109 ], [ 0.60337529, -0.31318216, 0.89814807 ], [ -0.79524002, -0.74097427, -0.82924774 ], [ 0.38616148, 0.74433398, 0.29324189 ], [ 0.22371748, -0.37032769, -0.3091138 ], [ -0.66649518, 1.00404006, 1.07139766 ], [ -0.13917443, 1.10843914, 0.68444825 ], [ -0.65851646, 0.82815093, 0.83913863 ], [ 0.9145468, 1.11138335, -0.39429144 ], [ 0.2182942, -0.29932686, -0.33685552 ], [ 0.17241221, -0.06257251, -0.28860671 ], [ -0.89095759, -0.16239602, 0.14437295 ], [ 0.92250889, 0.51539874, -0.14754767 ], [ -0.3188531, 0.20786381, -0.28462981 ], [ -0.34563331, 0.16914343, -0.40748403 ], [ 0.31071483, 0.50058641, -0.98047198 ], [ -0.18922107, -0.21147587, 0.52364568 ], [ -0.38123126, 0.1882921, -1.82737167 ], [ -0.05271287, -0.14552492, -0.9585199 ], [ 0.6046254, -0.52742047, -0.50888332 ], [ 0.52337065, 0.11483079, 0.47680413 ], [ -0.47677982, 0.03988517, -0.26639321 ], [ 0.12612521, 0.89084284, 0.08383298 ], [ -0.55222984, 0.71756796, -0.29855555 ], [ 0.14464208, -0.1421522, 0.36143328 ], [ 0.65707901, 0.03347107, -0.04728335 ], [ -0.69390932, -0.0394584, 0.18957429 ] ]
[ [ 0.0444946803145862, -0.0027728479321972145, 0.0031133914171767698 ], [ -0.0027728479321972145, 0.03446872894227168, 0.0076116180523909446 ], [ 0.0031133914171767698, 0.0076116180523909446, 0.02823594236908241 ] ]
true
null
null
null
null
null
2.672348
0.973939
null
CO_3711062220955859904237182
3711062220955859904237182582282439504735768082353421951622548602863538295574943521832091264745775397826143058196777287803127824782994385313392240916181915
2190742990719037504925417243852112709472882295777186373189268996163478720466569715800809344753725604823795443793793467900361906003412273163063371692031978
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.1855067, 1.47912117, 8.34199023 ], [ 0.96330336, 10.32386227, 6.40586702 ], [ 2.11721939, 5.61009544, 3.92384469 ], [ 2.28935912, 7.11482479, 0.94585053 ], [ 11.15344044, 4.97308598, 10.07579937 ], [ 9.23006287, 8.44488578, 4.81577426 ], [ 7.59485686, 0.61501743, 8.45076536 ], [ 5.87626421, 2.68331265, 6.4023398 ], [ 9.68813487, 2.31845126, 0.03040036 ], [ 9.64776688, 0.71843641, 5.3027127 ], [ 1.43060622, 10.11392047, 9.6902638 ], [ 5.91976867, 6.46212538, 4.40836417 ], [ 4.48884227, 10.81985563, 6.09131189 ], [ 6.00914874, 2.74099638, 10.29977145 ], [ 5.22885038, 6.45183758, 9.57650888 ], [ 10.87893607, 6.18423562, 6.99553742 ], [ 7.32591903, 4.8403987, 1.24753495 ], [ 4.00530677, 1.10451523, 3.08414685 ], [ 8.37545138, 7.96931676, 8.35039392 ], [ 10.32985186, 5.88397952, 2.05640825 ], [ 2.39439936, 2.14591171, 5.93151809 ], [ 4.20870734, 9.61448735, 0.30628252 ], [ 0.70669322, 2.63887781, 3.055427 ], [ 9.42552516, 10.32893236, 11.2719684 ], [ 2.737761, 7.57602861, 6.80043122 ], [ 2.58229554, 1.17607732, 0.00145018 ], [ 2.76765074, 4.25268254, 8.43157525 ], [ 3.58525981, 4.24678947, 0.31713782 ], [ 7.24282583, 7.97410701, 0.43985816 ], [ 7.47866053, 10.90558283, 2.36762377 ], [ 3.49221689, 8.54438133, 3.79228538 ], [ 8.75445387, 3.74383727, 4.81828738 ], [ 0.89096372, 5.32111915, 8.29739734 ], [ 7.61720088, 7.35929974, 4.96955808 ], [ 6.03328114, 0.55242608, 6.98068846 ], [ 10.60488884, 10.08606292, 5.36890527 ], [ 3.65483946, 8.47965651, 1.80591913 ], [ 0.38075211, 4.72838377, 3.03358454 ], [ 10.31935515, 2.30210011, 4.26841249 ], [ 3.64961653, 6.27470379, 8.10851004 ], [ 9.64298661, 7.85259689, 6.81508939 ], [ 7.73434074, 9.87251482, 8.15676362 ], [ 1.29340581, 6.31753969, 5.89352399 ], [ 8.484615, 8.58110244, 10.37032272 ], [ 9.34685242, 1.11609607, 7.3291961 ], [ 1.73262373, 8.84914943, 7.9725543 ], [ 3.55561729, 6.20823524, 11.05254388 ], [ 2.76848641, 0.22075766, 6.7467194 ], [ 10.2110656, 4.38367866, 0.36366602 ], [ 2.04759046, 3.71694364, 4.69709744 ], [ 1.92818017, 4.04259788, 10.33173551 ], [ 4.00274675, 2.2911595, 10.63968042 ], [ 8.78140562, 0.61903353, 1.1684625 ], [ 5.49902358, 3.82176192, 0.77543198 ], [ 8.65755811, 9.26992715, 1.53508043 ], [ 11.30592487, 9.89590434, 11.07884373 ], [ 2.8416531, 5.27568549, 2.05324085 ], [ 2.33254193, 8.61237144, 10.88577538 ], [ 6.69518762, 4.22618249, 5.36462247 ], [ 10.19462064, 7.25376735, 3.5664881 ], [ 8.36423841, 10.48209667, 4.16318373 ], [ 1.10539961, 0.9385697, 9.88634831 ], [ 3.30955824, 10.97328733, 10.28820919 ], [ 9.90801223, 6.23283611, 8.88933489 ], [ 9.79289549, 4.91754229, 5.98552765 ], [ 8.5555364, 6.50495335, 1.26881468 ], [ 6.14813163, 9.80170863, 1.08806098 ], [ 6.20239078, 5.77153497, 2.67673472 ], [ 5.4426253, 8.23958309, 3.86878421 ], [ 2.02891415, 8.92924641, 5.27706611 ], [ 9.34914133, 0.72050122, 9.88798101 ], [ 6.66216141, 6.13693985, 11.13678702 ], [ 4.28813916, 8.86310211, 6.46694373 ], [ 0.07482013, 10.72393342, 8.24321353 ], [ 4.79356902, 4.31748417, 9.42316533 ], [ 1.93921005, 1.15782779, 3.91041238 ], [ 1.61301007, 2.66614691, 7.69499105 ], [ 0.36576867, 6.27358613, 0.5263424 ], [ 3.4150077, 11.31219487, 1.46262954 ], [ 5.96059618, 0.83856602, 2.74222236 ], [ 4.5298139, 1.67279838, 5.05906561 ], [ 6.71090148, 6.88224248, 8.34060881 ], [ 6.63056749, 0.83438406, 10.1827475 ], [ 3.79211532, 6.5049921, 4.89260822 ], [ 0.32605882, 1.00063366, 6.30302416 ], [ 1.81832442, 7.41336209, 2.97321819 ], [ 8.81384088, 4.47602255, 3.02142555 ], [ 10.60805534, 3.04357777, 9.65142667 ], [ 2.6960414, 2.58902654, 1.74384531 ], [ 7.8104862, 3.21576497, 11.24425439 ], [ 11.2792772, 1.98216944, 1.34840908 ], [ 4.00389941, 10.52673035, 4.11906317 ], [ 8.00193103, 1.88930791, 5.34153828 ], [ 5.34723863, 8.2952445, 10.4949786 ], [ 6.64048209, 2.65647963, 8.29140661 ], [ 4.00272749, 3.32698592, 6.9488531 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3007" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4925826731952089864989730
492582673195208986498973007988675779479865072827491150479347642159609279284506872317259380465200421569951005930147126327768661341886487036373982053399747
2025-04-17T17:45:49
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.39758
[ [ -0.01158009, -0.42323006, -0.60295753 ], [ -0.80836271, -0.00983379, 1.04979948 ], [ -0.2419889, 0.16513113, 0.44646678 ], [ 0.80471829, 0.78879856, -1.2766299 ], [ -1.18866088, -1.41112665, -1.11657276 ], [ -0.82750157, -0.00708038, -0.13646169 ], [ -1.32669055, -1.21697289, 1.51348764 ], [ -1.51258697, 0.13700758, -0.5603646 ], [ -1.12448628, 0.53704487, -0.11163582 ], [ 0.04773215, -0.10940556, -0.92268234 ], [ 1.23277772, -0.28503004, 0.341225 ], [ -0.91681192, 0.44359979, 0.34795836 ], [ 0.68811911, 0.71171026, -0.51147338 ], [ -0.50866134, -0.61035287, -0.12105621 ], [ -0.18580681, -1.29926745, 0.61929683 ], [ -0.58519666, -0.33597221, -0.08102946 ], [ 0.52319846, 0.22649822, -0.73313157 ], [ 0.04143592, -0.00813946, -0.10408005 ], [ -0.78730204, -0.02644385, -0.26051716 ], [ -0.1991459, -0.19480416, 0.63974147 ], [ 1.24954465, -0.31514911, 0.51213394 ], [ -1.47013034, 0.30101373, 0.29447668 ], [ 0.18121263, 1.54518105, -0.24264436 ], [ -0.03584832, -0.46967038, 0.45165396 ], [ 0.36961869, -0.22778953, 0.95463142 ], [ -0.33891813, 0.74255459, 1.48115356 ], [ 0.22662503, -0.44644223, 0.08249962 ], [ 0.31645432, 0.68316352, 0.04953557 ], [ -0.17012697, -0.65653373, -0.2243844 ], [ -0.39022159, -0.04270614, 1.8219769 ], [ -0.78611934, 1.16633851, -0.64262261 ], [ 0.11350886, 2.06515036, 0.23982599 ], [ 0.10788928, 0.33060303, -0.03286876 ], [ 0.67321819, 0.67045395, 0.22165442 ], [ -0.05120656, 0.09790045, -0.74421493 ], [ 0.20212915, 0.23206311, -0.09724562 ], [ 0.26186459, -0.03744451, 0.23838856 ], [ -0.54830193, -0.72670562, 0.21754211 ], [ -0.16146628, -0.77189821, 0.28245962 ], [ -0.3448158, -0.35292896, -0.57557685 ], [ 0.21927919, -0.23657333, 0.49749613 ], [ -0.03088605, 0.49089734, 0.22745206 ], [ -0.37011229, 0.23262436, 0.47779075 ], [ 0.2288755, -0.00949947, -0.38489923 ], [ 0.70644735, 0.40450196, -0.16085827 ], [ 0.23690253, 0.23450295, -0.09139007 ], [ -0.33270795, -0.70186979, 0.8900781 ], [ 0.01794789, -1.14243557, 0.53350766 ], [ 1.02140508, -0.14074493, 0.02507871 ], [ -0.56502662, 1.36685394, -0.85453016 ], [ 0.36078715, -0.07639874, -0.22101868 ], [ 1.08622249, -0.09937428, -0.80833054 ], [ 0.51313546, 0.18451412, -1.16876781 ], [ -0.70968662, -0.08973722, 0.0717351 ], [ 1.20110646, 1.6625923, 0.20798291 ], [ -0.23302322, 0.03611975, -0.15175923 ], [ 1.09313915, -0.7014029, -1.57919303 ], [ -0.4357744, 0.60167919, -0.49282656 ], [ -0.12586051, -0.00889117, -0.54959362 ], [ 0.37159797, -0.26593832, -0.2757944 ], [ 0.29501115, -0.44392498, 0.14587905 ], [ -0.17548812, 0.26264099, 0.49395338 ], [ 0.5731244, -1.18898634, -0.32849151 ], [ 0.30281223, 0.07767284, 0.17311151 ], [ 0.50622496, -0.64846563, -0.46341819 ], [ -0.7809209, 0.49234758, -0.22092061 ], [ -0.60798601, -0.17524028, -0.17986292 ], [ -0.47142433, -0.12813192, -0.1834989 ], [ 1.57018232, -0.81971731, 0.2079189 ], [ 0.56386815, 0.54476084, -0.99587943 ], [ 0.58218947, 0.88568008, -0.1467551 ], [ -0.55971777, 0.01478795, -0.47692201 ], [ -0.4937429, -0.36933519, -0.12837632 ], [ 0.59350956, -0.84919178, -0.10402869 ], [ 0.11253369, 0.12496008, -0.23771391 ], [ -0.29149438, -0.49793681, -0.57697772 ], [ -0.68858695, -0.08098736, 0.2338005 ], [ 0.93161456, 0.85918105, 0.82362374 ], [ 0.23590843, -1.37229983, 0.18028865 ], [ -0.22798823, -0.65013018, 0.31897344 ], [ 0.82602821, 0.1148128, 0.50079461 ], [ 1.03142931, 0.96057939, -0.47821346 ], [ -0.51875543, 0.17651417, -0.34012949 ], [ 0.10523574, 0.17200665, 0.63326257 ], [ -0.22564185, 0.05960288, -0.2276096 ], [ -1.12409166, 0.1146033, 0.06569306 ], [ 0.62526967, -0.24764972, 1.0333084 ], [ 0.29765822, 0.15051453, 0.37709355 ], [ -0.45053, 0.14562463, 0.694696 ], [ 0.4187528, -0.3251048, 0.41937915 ], [ -0.15670622, -0.46883991, -0.60112804 ], [ -0.25900573, 0.3409584, 0.17721006 ], [ 0.34403869, -0.41966328, 0.26705546 ], [ 0.04707291, 0.35210351, -0.09487945 ], [ 0.18908466, -0.05109235, 0.38844398 ], [ 0.07787168, 0.08591311, -0.14605846 ] ]
[ [ 0.024804228138191546, -0.0034233641277709504, 0.000600636488828236 ], [ -0.0034233641277709504, 0.031348018700286355, 0.0036049570409509746 ], [ 0.000600636488828236, 0.0036049570409509746, 0.03033905365922064 ] ]
true
null
null
null
null
null
2.351973
0.949348
null
CO_9703558383624084709273027
9703558383624084709273027757034687327484273724621855848639171945911082893232901481978179841978428746125264543239670212763325565879819090133361315877895309
6402925863352920737310294998894202986122699196558242884543682927780540216172892378412005446605085575550209168243300015942586828855347074854501400801941776
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.2616951, 1.58315251, 8.5392146 ], [ 0.97887605, 10.36865977, 6.40757008 ], [ 2.06182095, 5.50992872, 4.03339364 ], [ 2.2946677, 6.97113855, 1.12192308 ], [ 10.9688432, 5.31530403, 10.21570301 ], [ 9.27222138, 8.53900568, 4.76021301 ], [ 7.53965362, 0.50507275, 7.96851259 ], [ 5.85037845, 2.64769606, 6.23567349 ], [ 9.8077108, 2.368137, 0.1031158 ], [ 9.61278452, 0.69950802, 5.43054743 ], [ 1.22769113, 9.98908831, 9.75349437 ], [ 6.1021869, 6.37987046, 4.39323887 ], [ 4.39214455, 10.56121297, 6.07926042 ], [ 6.26457732, 2.72866564, 10.09441144 ], [ 5.22102902, 6.53842629, 9.60970684 ], [ 10.8927, 6.05143425, 7.02591988 ], [ 7.42924057, 4.88397646, 1.15523128 ], [ 3.97276841, 1.04620588, 2.97835796 ], [ 8.36510908, 7.9463018, 8.31697254 ], [ 10.23290104, 5.95709591, 2.06885309 ], [ 2.37792404, 2.1381402, 5.98947747 ], [ 4.17609126, 9.59864977, 0.24045148 ], [ 0.57745034, 2.63105351, 3.33801569 ], [ 9.26051727, 10.44656142, 11.09562461 ], [ 2.73077702, 7.59429185, 6.87939185 ], [ 2.80073722, 1.24446339, 11.05983626 ], [ 2.88104335, 4.2741159, 8.62280233 ], [ 3.80317897, 4.10566178, 0.517937 ], [ 7.18185008, 8.11658937, 0.5015965 ], [ 7.39575257, 11.06132054, 2.23067239 ], [ 3.55789985, 8.39381239, 3.81536537 ], [ 8.58283247, 3.72448266, 4.75701705 ], [ 0.88285765, 5.27919324, 8.56249615 ], [ 7.748525, 7.24701879, 4.88427001 ], [ 5.80695896, 0.42264517, 6.88730656 ], [ 10.53592983, 10.15435995, 5.42316555 ], [ 3.73683074, 8.36729104, 1.79066026 ], [ 0.31462549, 4.82564513, 3.11691203 ], [ 10.1572832, 2.37595485, 4.31285276 ], [ 3.5695421, 6.32201407, 8.29655737 ], [ 9.78361466, 7.73881025, 6.61189548 ], [ 7.97816888, 9.79140724, 7.6455217 ], [ 1.29120765, 6.28554153, 5.94898475 ], [ 8.27027689, 8.78926187, 10.2260632 ], [ 9.3280116, 1.13249536, 7.37059349 ], [ 1.48342447, 8.74087177, 7.99357254 ], [ 3.65570333, 6.14014634, 11.15728921 ], [ 2.73310671, 0.17648053, 6.58133605 ], [ 9.64397126, 4.66869844, 0.39360583 ], [ 1.82918765, 3.62872303, 4.86956153 ], [ 2.32725069, 3.56895693, 10.48051326 ], [ 4.48349733, 2.00287794, 10.62432401 ], [ 8.80808207, 0.67102201, 1.2408044 ], [ 5.77633575, 3.81811506, 0.71293501 ], [ 8.44389059, 9.35297899, 1.40677961 ], [ 11.05674941, 9.74546364, 11.01169552 ], [ 2.83421672, 5.17161699, 2.20852402 ], [ 2.31393666, 8.54408381, 11.07217947 ], [ 6.6401703, 4.37438741, 5.38034166 ], [ 10.20810462, 7.47721839, 3.50150542 ], [ 8.3650632, 10.76874395, 4.08694525 ], [ 1.11283304, 0.82401672, 9.98624867 ], [ 3.15142569, 10.81258705, 10.12706309 ], [ 9.85168986, 6.42887134, 8.91904052 ], [ 9.63108548, 4.83330379, 6.1292924 ], [ 8.57068685, 6.76146515, 1.37158674 ], [ 6.07456387, 9.86437759, 1.15596158 ], [ 6.33462941, 5.85670691, 2.59266401 ], [ 5.42193935, 8.27061111, 4.05909144 ], [ 2.10462648, 8.93264629, 5.45604198 ], [ 9.78949719, 0.77278404, 10.10664441 ], [ 6.78235356, 6.19102712, 11.04852676 ], [ 4.37411652, 8.82923808, 6.933179 ], [ 0.08242498, 10.84333205, 8.19686729 ], [ 4.8310866, 4.37920723, 9.626312 ], [ 1.94003178, 1.31300185, 3.94123567 ], [ 1.62152173, 2.70711944, 7.85493792 ], [ 0.32993217, 6.26971618, 0.49033833 ], [ 3.37724619, 0.01473578, 1.2692759 ], [ 5.94146124, 1.08952917, 2.53149497 ], [ 4.28743118, 1.85233732, 4.93004264 ], [ 6.71623158, 6.84662939, 8.33693645 ], [ 7.12486935, 0.71232944, 9.85699707 ], [ 3.79433523, 6.44188016, 4.79140927 ], [ 0.34405876, 1.09378025, 6.20513593 ], [ 1.89660244, 7.32610699, 3.10095832 ], [ 8.65315148, 4.46444907, 2.8500926 ], [ 10.63754831, 3.23323593, 9.70791094 ], [ 3.22719931, 2.45453401, 1.57655678 ], [ 7.9251016, 3.12925557, 11.09796405 ], [ 11.25590377, 2.40447042, 1.51845329 ], [ 4.04104188, 10.47183505, 4.07970442 ], [ 7.73852882, 1.99732827, 5.36355137 ], [ 5.36382396, 8.30886511, 10.55547704 ], [ 6.69256336, 2.60911168, 8.03998008 ], [ 3.95626704, 3.29312552, 7.08419274 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3523" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4938011648616482437491335
4938011648616482437491335748554666636421573325763727900112816803186345707214152644836159741601246432646244986141989538544812839189776246613411873640489506
2025-04-16T18:33:21
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.064839
[ [ 0.14347066, 0.23786447, 0.56637701 ], [ 0.58950622, -0.11016479, 0.84129618 ], [ 1.5584193, -0.32146635, -0.25703186 ], [ 0.45427964, 0.24532809, -0.49875354 ], [ -0.70230272, -0.11747255, 1.49951925 ], [ -0.18338016, -0.3292069, 0.2761815 ], [ -0.39202375, -0.519884, 0.40627627 ], [ 0.36354296, 1.55067237, 0.39947724 ], [ -1.18616043, -1.4814847, -1.00993757 ], [ -0.24560627, -0.43198285, 0.48675254 ], [ 0.30829794, 1.08957998, 0.09602005 ], [ 0.05140333, -1.43780568, 0.39801997 ], [ 0.62015177, 0.65492368, 0.89439749 ], [ -0.27875263, -0.35035381, 0.05287792 ], [ -0.31407234, 0.24621756, -0.68907076 ], [ -1.0225147, 0.4467777, -0.08358604 ], [ -0.16407851, -1.32411661, -0.33425991 ], [ 0.44439485, 1.2138712, -1.45664771 ], [ -2.0403118, -0.41318525, -0.25759303 ], [ -0.09345218, -0.29656379, -0.76925712 ], [ 0.44324916, 0.43383179, 0.21039525 ], [ -0.08012087, 0.65972972, 0.26265205 ], [ 0.92738039, -0.51659838, -0.45079532 ], [ 0.15856193, 1.25956964, 0.4528805 ], [ 0.27964339, -0.00335109, 0.36641688 ], [ 1.2012326, 0.57294962, -0.30458113 ], [ -0.36069757, -0.1175353, -1.02215078 ], [ 0.28576761, 0.06887151, 0.96026954 ], [ -0.47893622, 0.57669756, 0.23553966 ], [ -0.44301145, 0.76354518, -0.83617416 ], [ 1.19650704, -0.48784888, 0.70466243 ], [ -0.65537266, -1.17208488, 1.61026931 ], [ 0.81975954, 0.23116277, -1.27997124 ], [ -0.20113724, -0.06938897, 0.09100931 ], [ 0.51363611, -0.25412596, 0.03438051 ], [ -0.80829656, -0.012751, -0.27903974 ], [ -0.05773739, 0.19993011, -0.09846347 ], [ -0.12240073, 0.78718189, -0.05346825 ], [ -0.53665206, 0.26475033, -0.41697192 ], [ -0.27304414, -0.07678038, 0.11328203 ], [ 0.62059511, -0.28832519, 0.60839514 ], [ 0.1247431, 0.77741677, -0.1135202 ], [ -0.24285676, 0.25220829, -0.38238842 ], [ 0.49929395, -1.08894833, -1.17163755 ], [ 0.23568835, -0.31362389, -0.41245383 ], [ 0.20511744, -0.48846058, -0.70178602 ], [ 0.04885213, -0.19332658, -0.15822759 ], [ -0.11838471, 0.35787653, 0.30814407 ], [ -0.1614308, 0.22528449, -0.091115 ], [ 0.41410586, 1.42507537, -0.4287308 ], [ 0.49527414, 0.62242402, -0.397201 ], [ -0.10194402, 0.71381544, 0.36822155 ], [ 0.20681214, 0.54362809, 0.45889053 ], [ -0.98779592, -0.19050371, 0.00608887 ], [ 0.54954141, -0.71585599, 0.6190278 ], [ 0.37503561, -0.70481363, 0.20408585 ], [ 0.08123468, 0.2578851, 0.47005701 ], [ -0.05258639, -0.01878418, 0.0943038 ], [ -0.13305848, 0.15954814, -0.03376275 ], [ 0.51737534, 0.18937254, 0.29885442 ], [ 0.26700217, -0.61173852, 0.68409412 ], [ -0.28610779, 0.07262999, 0.11840606 ], [ 0.17654787, -0.46324934, -0.09404823 ], [ 0.0169791, 0.29531653, -0.92794785 ], [ 0.31587123, 0.4213257, -0.5905704 ], [ 1.1030847, 0.09968713, -0.14685 ], [ -1.25475217, -0.23143445, 0.22648551 ], [ -0.30406199, 0.45562184, 1.14916559 ], [ -1.49656591, 1.59618044, -0.40750409 ], [ 0.36012474, -0.26603789, -0.28260604 ], [ -0.40799902, -0.51488828, -0.01660251 ], [ 0.62104085, -0.44945994, -0.08778838 ], [ -0.06687512, -0.25241937, -0.07585074 ], [ -0.07361619, -0.74786754, -0.38240728 ], [ 0.10635405, -0.31665026, 0.0593899 ], [ 0.43625517, 0.19079497, -0.14813714 ], [ 0.15384834, 0.1846805, -0.39046546 ], [ -0.23493986, -0.18660601, 0.77857213 ], [ 0.08055529, -1.62121532, -0.36258705 ], [ -0.77627726, -0.13772906, 0.75722117 ], [ -1.04370974, -0.60669462, -0.74793132 ], [ 1.25954521, 0.84267112, 0.7602579 ], [ 0.72816286, -0.65647175, 0.12338008 ], [ -0.37378947, 0.18034899, 0.02959511 ], [ -0.51173663, 0.74422632, 0.25209763 ], [ -0.73412633, -0.90870464, -0.09722608 ], [ -0.13781719, 0.42467146, -0.34666387 ], [ -0.9071238, 0.64667487, 0.88101102 ], [ 0.15913002, 0.71140427, -0.20852157 ], [ 1.50919486, 0.34042483, -0.06453095 ], [ 0.0246464, -0.36895714, 0.10841147 ], [ -0.32832333, -1.56256655, -0.39059268 ], [ 0.33131027, -0.21267382, -1.13120284 ], [ -1.0532511, -0.3019815, -0.87364366 ], [ 0.20962392, -0.10034347, 0.57350458 ], [ -0.05082268, 0.19706027, 0.81394005 ] ]
[ [ 0.04343851255628059, -0.00046659444426715233, -0.005174979345198545 ], [ -0.00046659444426715233, 0.029083102483878163, 0.007094103454290026 ], [ -0.005174979345198545, 0.007094103454290026, 0.022734558373353593 ] ]
true
null
null
null
null
null
2.22566
0.955456
null
CO_5261985247679033707558577
5261985247679033707558577110774381640384212456365272776819599777955622012691782663164382084673340706408884570766593004928798060328512771419738531829237467
2060258075939196663889838441924290910352106390919415795705269982773903935310892615844078134647086636792633553011456800012580625187127822191120450486868435
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.20174999, 1.40234329, 8.45006282 ], [ 0.99839347, 10.29988735, 6.42431131 ], [ 1.69400084, 5.65526455, 4.12793274 ], [ 2.25560012, 7.01257877, 1.09372734 ], [ 0.03762102, 5.01687617, 10.17947065 ], [ 9.31440164, 8.59478129, 4.64075263 ], [ 7.59254438, 0.56702965, 8.20126066 ], [ 6.01104825, 2.52865748, 6.1359382 ], [ 9.71913853, 2.54927795, 0.07146534 ], [ 9.7262783, 0.76228098, 5.33778197 ], [ 1.3753171, 9.85504544, 9.76660164 ], [ 6.07275126, 6.44001474, 4.31531411 ], [ 4.52737861, 10.62052056, 6.04693143 ], [ 5.9809172, 2.74051012, 10.12017745 ], [ 5.24097605, 6.5189134, 9.6427982 ], [ 10.8915539, 5.97382717, 7.15633717 ], [ 7.22349309, 4.91380955, 1.15834215 ], [ 3.97231569, 1.00113772, 3.1499507 ], [ 8.50733913, 7.92531913, 8.38088865 ], [ 10.14314822, 5.95759418, 2.0165058 ], [ 2.37703501, 2.06444612, 6.0209939 ], [ 4.20590033, 9.62782925, 0.26339371 ], [ 0.71710281, 2.69651657, 3.18642177 ], [ 9.27465021, 10.43728479, 10.96670973 ], [ 2.895277, 7.56373095, 6.78940643 ], [ 2.47293716, 1.18123407, 0.04260466 ], [ 2.93708384, 4.14958883, 8.60453026 ], [ 3.525503, 4.14185959, 0.53354221 ], [ 7.21800517, 8.16314839, 0.5289201 ], [ 7.51182767, 11.09184791, 2.27180364 ], [ 3.50159787, 8.51661758, 3.75383073 ], [ 8.72711419, 3.91974442, 4.70941685 ], [ 0.97266701, 5.19312909, 8.45537785 ], [ 7.80742813, 7.33923884, 4.6741509 ], [ 6.05244904, 0.43245418, 6.7519651 ], [ 10.64653514, 10.09713235, 5.38108589 ], [ 3.72501232, 8.40885939, 1.77872503 ], [ 0.10780215, 4.76749825, 3.18909599 ], [ 10.36672479, 2.31389984, 4.28388729 ], [ 3.59635269, 6.23942935, 8.15570941 ], [ 9.65175511, 7.6838089, 6.5877564 ], [ 8.05587068, 9.85001308, 8.0131321 ], [ 1.20427646, 6.37397332, 6.00333532 ], [ 8.28048629, 8.77742125, 10.31533724 ], [ 9.37985087, 1.1721224, 7.30989134 ], [ 1.71318256, 8.79077165, 7.98952812 ], [ 3.65694369, 6.12486787, 11.25428104 ], [ 2.83622625, 0.05693326, 6.62532032 ], [ 9.88037481, 4.58399634, 0.35729416 ], [ 1.69848292, 3.61639194, 4.86768694 ], [ 1.90661697, 3.93838187, 10.56464276 ], [ 3.94483314, 2.17281158, 10.49210588 ], [ 8.73306968, 0.70154008, 0.95582132 ], [ 5.50684063, 3.82830825, 0.66843253 ], [ 8.5879745, 9.54098983, 1.33142019 ], [ 11.05834166, 9.81828739, 10.87116139 ], [ 2.60894163, 5.15239664, 2.1094182 ], [ 2.3753085, 8.52476829, 10.97819631 ], [ 6.78496072, 4.37240814, 5.20979146 ], [ 10.20675561, 7.47034248, 3.3435214 ], [ 8.52651531, 10.77222484, 4.03064475 ], [ 0.979709, 0.76087918, 10.15218864 ], [ 3.14630167, 10.8299327, 10.28574683 ], [ 10.03450191, 6.37021009, 9.05472787 ], [ 9.80149462, 4.62368999, 6.26546273 ], [ 8.28128728, 6.70506993, 1.49727496 ], [ 6.20953904, 9.89400958, 1.16675242 ], [ 6.05349068, 5.59035233, 2.56346028 ], [ 5.51245272, 8.15827691, 3.82084038 ], [ 2.18968139, 9.03909536, 5.33625339 ], [ 9.48507589, 0.90382639, 9.84293993 ], [ 6.60299124, 6.20984449, 11.06642065 ], [ 4.48495896, 8.8203897, 6.76013065 ], [ 0.19623304, 10.74389496, 8.24475277 ], [ 4.76863902, 4.4455303, 9.52380539 ], [ 1.92500166, 1.21579952, 4.00619569 ], [ 1.60048729, 2.53025268, 7.93002871 ], [ 0.38989903, 6.40536716, 0.44446679 ], [ 3.45595598, 0.0298008, 1.43564356 ], [ 5.98669436, 1.02028398, 2.55339205 ], [ 4.48657024, 1.79237488, 5.04390429 ], [ 6.71925555, 6.92460684, 8.27329383 ], [ 6.44697505, 0.8310952, 9.79354705 ], [ 3.69253956, 6.60512924, 4.89089949 ], [ 0.42792383, 0.94635356, 6.19330029 ], [ 1.83164412, 7.4725974, 3.11340768 ], [ 8.75333757, 4.47763723, 2.80408397 ], [ 10.80261715, 3.09790546, 9.66088786 ], [ 2.73975704, 2.42429827, 1.7824315 ], [ 7.65118614, 3.14167083, 11.2010726 ], [ 11.20182828, 2.35298985, 1.40171632 ], [ 4.16768881, 10.58883963, 4.10791523 ], [ 7.95924989, 2.12295611, 5.44567453 ], [ 5.4782556, 8.37724518, 10.64297687 ], [ 6.62371741, 2.68037977, 8.02593427 ], [ 3.85907773, 3.29774503, 6.93802443 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2255" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4902524041469255459470720
4902524041469255459470720075028578153713404021488087510060328136430788087796619737394175288437596552879269409887470275039142573209235055086059114388827207
2025-04-16T17:55:11
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.604809
[ [ 0.41764418, -1.24746962, -0.73929178 ], [ -1.26344785, -0.50874122, -1.22705705 ], [ -0.71803253, -0.34207284, -0.57455305 ], [ -0.08309873, 0.65486796, 0.77038374 ], [ 1.63768374, 0.26558414, -0.64139172 ], [ 0.10106523, 1.32619479, 0.46444515 ], [ -0.13109618, -0.03717569, -1.45635023 ], [ 0.64340838, 0.0319071, -0.35282795 ], [ 0.25367136, 0.24443385, -0.04643948 ], [ -0.34890991, -0.0096826, -0.39630525 ], [ 0.87128649, -0.55853172, -0.32289406 ], [ 0.00051196, 0.16537166, -0.24193698 ], [ 0.8155548, -0.49191438, 0.59289047 ], [ 1.21878586, 0.72406789, 1.16885235 ], [ -0.86602989, -0.32312318, 1.38654997 ], [ 0.1431113, -0.17110246, 0.89361854 ], [ -0.21218711, -1.47074573, 0.56927204 ], [ 0.38701565, 0.9237563, -0.51223918 ], [ 0.43005828, 0.69010906, 0.52651625 ], [ 1.22539, -0.29125787, 0.0736444 ], [ -1.37410305, -0.13939086, -0.68956352 ], [ 0.10026783, 0.4817401, -0.99935479 ], [ -0.62888854, -0.70136401, 0.46309897 ], [ -0.71425329, -0.65682942, 1.21362696 ], [ 0.34194615, 0.58638498, 0.16255715 ], [ -0.5742146, 0.13075455, -0.63261002 ], [ -1.54376579, 0.10854379, 0.60062109 ], [ -1.16489424, -0.2229437, -1.25967772 ], [ 1.41263727, -0.16554368, 0.79303575 ], [ 1.18571528, 0.413843, 0.58366499 ], [ 0.73738447, -0.35263321, 0.02448973 ], [ 0.52023103, 0.603931, -0.68733914 ], [ 0.27994209, -0.3961598, 0.17815381 ], [ 0.13770883, 0.1730385, -0.09149274 ], [ -0.33083157, -0.00094901, -0.51447127 ], [ 0.3658377, 0.32150631, 0.17864875 ], [ -0.3048427, 0.25470641, -0.27099826 ], [ -0.06544763, -0.19636902, 0.22650018 ], [ 0.49647929, 0.05421609, -0.25200351 ], [ -0.16104485, 0.21600269, -0.87115411 ], [ -0.34079606, -0.43517358, 0.14092393 ], [ -0.1128578, -0.97680477, 0.69192088 ], [ 0.61778682, 0.2879478, -0.3732962 ], [ -0.27400485, -0.356534, -2.01591749 ], [ 0.78567947, 0.90710058, -0.25929644 ], [ 0.19089887, 0.02482303, -0.20460591 ], [ 0.86163221, 0.09848041, -0.06024187 ], [ -0.08348886, 0.21969304, 0.3754144 ], [ -0.79864049, -0.63244534, 0.68844254 ], [ 0.58935938, 0.80895877, 0.35041655 ], [ -0.05532898, -0.03305911, 0.07312155 ], [ 0.37592755, -0.06348572, -0.34257538 ], [ -0.11857218, -0.04552052, 0.01948471 ], [ -0.30497794, -0.65619895, -0.54834376 ], [ -0.17255763, 0.58972994, -0.27792034 ], [ -0.10566539, -0.46205514, 0.61678513 ], [ 0.12105982, -0.03829829, 0.24827606 ], [ 0.36867862, 0.1153922, 0.9997064 ], [ -0.70918649, -0.35491693, 0.16882736 ], [ -0.29369342, -0.42870768, -0.24461024 ], [ -0.64069563, 0.08947832, -1.01535565 ], [ 0.24452919, -0.15854996, -0.56348142 ], [ -1.0918266, 0.35059471, 0.6550703 ], [ -0.89833418, 0.56354598, 0.40854187 ], [ 0.61167977, 0.18411607, 0.3254164 ], [ 0.33733827, 0.96043127, 0.25594924 ], [ -1.29010926, -0.46445508, -0.5365645 ], [ 0.10239478, 0.53888369, 0.1941527 ], [ -0.66361577, -0.00719667, -0.4147946 ], [ 0.28162992, -0.33641999, -0.38186673 ], [ -0.20695091, -0.08992196, 0.17333727 ], [ -0.61300442, 0.51808619, -0.65130318 ], [ -0.4577655, -0.32282834, 0.25091197 ], [ 1.10962719, 0.43744154, 0.99759493 ], [ 1.26938147, 0.2340582, -0.00138836 ], [ 0.22343151, -0.21150666, -0.05485339 ], [ -0.59717807, -0.65962512, -0.15121872 ], [ -0.94834161, -0.33232342, -0.24353942 ], [ -0.09457995, -0.89373024, 0.2548882 ], [ 0.04053785, -0.70886813, 0.55175122 ], [ 0.29591176, 0.58859555, 0.11622812 ], [ 1.031415, 0.01380112, -1.29075856 ], [ -0.49114709, 0.38554639, 0.60985444 ], [ -0.33050475, 0.130023, 0.04594444 ], [ -0.10256873, -0.05635937, 0.87132785 ], [ 0.55303768, 0.2330526, 0.75063541 ], [ 0.9456375, 0.15175714, 0.55001428 ], [ -0.25234586, 0.55337507, 0.23675976 ], [ -0.31248896, -0.03958645, -0.00596157 ], [ -0.71534796, 0.25982982, -0.32751248 ], [ -0.14602275, 0.32564529, -0.51361649 ], [ 0.08962792, 0.22454995, -0.00165279 ], [ -1.09573789, -0.87954415, 0.53298515 ], [ -0.36159183, 0.47804282, 0.67703452 ], [ -0.17776606, -0.17403055, -0.21636408 ], [ 0.68950335, -0.6115217, -0.24481339 ] ]
[ [ 0.04299622777269276, -0.003966264778490519, 0.004358540306569427 ], [ -0.003966264778490519, 0.032692118802636325, 0.006238908438826722 ], [ 0.004358540306569427, 0.006238908438826722, 0.03239644988333611 ] ]
true
null
null
null
null
null
2.065458
0.931993
null
CO_1339721139865534231576820
13397211398655342315768207555311708610852059808857253865274557740000506216980766245857501006044058317171620060802088700480273999906963695437031764660067429
2306342484648122884356761072469123873395386306826169654345343122391106937527195888112411553999287601610010692650846133556832820082382023071494487091196141
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.21940653, 1.54044259, 8.47788899 ], [ 1.05202836, 10.39347976, 6.5068685 ], [ 1.95741347, 5.65592619, 4.02520033 ], [ 2.25972328, 7.03911847, 0.91261948 ], [ 11.22041928, 5.06297351, 10.12837687 ], [ 9.23280066, 8.46662254, 4.66932825 ], [ 7.67059049, 0.39917453, 8.39261633 ], [ 5.91532907, 2.66965907, 6.39350818 ], [ 9.67613529, 2.37116902, 0.10340187 ], [ 9.74737709, 0.68630988, 5.40528253 ], [ 1.40870065, 10.0974319, 9.72175996 ], [ 5.98175321, 6.36958754, 4.47913262 ], [ 4.55697366, 10.8026712, 6.02909385 ], [ 5.97022199, 2.60073348, 10.1842362 ], [ 5.20552147, 6.47183798, 9.55024619 ], [ 10.80702469, 5.99905592, 6.8845656 ], [ 7.21856281, 4.91745449, 1.20649761 ], [ 3.9120657, 0.91740599, 3.10894475 ], [ 8.4942884, 7.9218652, 8.32843159 ], [ 10.13806386, 5.94997982, 1.96657216 ], [ 2.55256986, 2.20450497, 6.00341723 ], [ 4.17086652, 9.55601485, 0.24264692 ], [ 0.74859726, 2.74201604, 3.09580349 ], [ 9.46879566, 10.43090987, 11.18790063 ], [ 2.74849655, 7.61651647, 6.77706935 ], [ 2.61021405, 1.19162146, 0.0917654 ], [ 2.8708838, 4.3538066, 8.52537975 ], [ 3.6691974, 4.21200877, 0.60542538 ], [ 7.14763336, 8.13561883, 0.34356966 ], [ 7.38409072, 10.94649475, 2.31761819 ], [ 3.46491482, 8.4853768, 3.78850029 ], [ 8.60077179, 3.72374748, 4.64595301 ], [ 0.95493796, 5.36586453, 8.23322178 ], [ 7.72242364, 7.19666958, 4.9068907 ], [ 6.08947458, 0.49835172, 7.01564114 ], [ 10.62989067, 10.10559427, 5.41505415 ], [ 3.73703965, 8.35688689, 1.77386873 ], [ 0.26275393, 4.78481921, 2.9774721 ], [ 10.2889515, 2.2729008, 4.17737784 ], [ 3.61585719, 6.34700083, 8.20108992 ], [ 9.76374693, 7.77192551, 6.61787646 ], [ 8.08215875, 9.86207996, 7.89703536 ], [ 1.13450897, 6.43366396, 5.82785995 ], [ 8.55960292, 8.73674147, 10.38623202 ], [ 9.32544047, 1.01898029, 7.37858388 ], [ 1.71509997, 8.89086246, 7.96695274 ], [ 3.63149424, 6.14013818, 11.14233726 ], [ 2.83754489, 0.15368457, 6.67636958 ], [ 10.11317544, 4.48979656, 0.33739891 ], [ 1.83502463, 3.68463595, 4.7526784 ], [ 1.93271176, 4.18852793, 10.42154713 ], [ 4.03145266, 2.22606828, 10.69967866 ], [ 8.76483253, 0.6244213, 1.16054292 ], [ 5.56297674, 3.81762947, 0.79270898 ], [ 8.56181105, 9.35573785, 1.47293184 ], [ 11.30390685, 9.98595693, 11.04824862 ], [ 2.85354369, 5.23782451, 2.12659822 ], [ 2.35946197, 8.57030153, 10.80002778 ], [ 6.72606643, 4.33863826, 5.38496434 ], [ 10.2158665, 7.41878487, 3.39145096 ], [ 8.43116071, 10.48291501, 4.22067259 ], [ 1.07927457, 0.90307331, 10.10104682 ], [ 3.35695077, 10.84526136, 10.16117569 ], [ 10.01096182, 6.26630837, 8.80893677 ], [ 9.69182015, 4.68914058, 5.94250685 ], [ 8.39772086, 6.61375738, 1.19879103 ], [ 6.15815353, 9.79692496, 1.17298593 ], [ 6.08066846, 5.52560633, 2.75316206 ], [ 5.43923289, 8.17105721, 3.9488702 ], [ 2.05578468, 9.0112446, 5.34349014 ], [ 9.52644065, 0.77345498, 9.95284428 ], [ 6.56490503, 6.14128892, 11.08077327 ], [ 4.38700048, 8.91454428, 6.55026113 ], [ 0.010552, 10.73180531, 8.21112621 ], [ 4.61651045, 4.35542706, 9.58882082 ], [ 2.03032853, 1.33522873, 3.99198027 ], [ 1.74232919, 2.72386531, 7.85424625 ], [ 0.38959539, 6.4515574, 0.44536182 ], [ 3.43827372, 11.24042851, 1.39240286 ], [ 5.88146674, 0.97798317, 2.54910812 ], [ 4.47875875, 1.55834623, 5.14314674 ], [ 6.78386356, 7.03284711, 8.51589736 ], [ 6.6338262, 0.7066036, 10.02031912 ], [ 3.68561584, 6.54236444, 4.91107686 ], [ 0.40669305, 1.10783546, 6.20959581 ], [ 1.738049, 7.37638584, 2.94126512 ], [ 8.62565613, 4.43294544, 2.68958435 ], [ 10.63740488, 3.0887173, 9.61573269 ], [ 2.86665957, 2.48428994, 1.74835311 ], [ 7.81898336, 3.12504585, 11.26940939 ], [ 11.27647563, 2.03508808, 1.41448008 ], [ 4.0199245, 10.46632265, 4.07319254 ], [ 7.98802786, 2.01451169, 5.31216416 ], [ 5.40948058, 8.3464143, 10.4198545 ], [ 6.63897107, 2.7689303, 8.26065073 ], [ 4.00391584, 3.49353848, 6.89409613 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2385" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4908186110042785291134891
4908186110042785291134891807708269767196160102793888118987396183160486661188424449361022216119325957594778831435373782114480710541545390987292493539963117
2025-04-16T20:04:32
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.308919
[ [ -1.32485319, 0.79145585, -0.96959586 ], [ -0.53150784, -0.53859404, 1.17498747 ], [ -1.09677748, -0.82064058, 1.35017301 ], [ -0.72372894, -0.22229828, -0.38788815 ], [ -0.67053464, 1.50081621, -0.09776605 ], [ -0.87908872, -0.31062889, 0.42549036 ], [ 0.13235902, 0.42898355, 1.42066426 ], [ -1.42488774, 0.97076474, 1.00244543 ], [ 0.35855626, -0.47845342, 0.71876755 ], [ 1.13450666, 0.85799542, -0.09488856 ], [ 0.98778804, -1.54457786, -0.9506346 ], [ 0.24675043, -0.45855041, 0.28209131 ], [ -0.02207219, -0.20988349, -1.11968975 ], [ -1.02871269, 0.01573368, -0.56909679 ], [ 0.38951204, -0.8137943, -0.09027993 ], [ 1.23196168, -1.43228659, -0.04278331 ], [ -1.70925657, -0.15161117, -1.08628559 ], [ 1.04699265, -0.83359994, 0.38136897 ], [ 0.46873316, -1.98934016, -0.02745243 ], [ 0.54052916, -1.5078301, -0.90223169 ], [ -0.20183944, 1.50388801, 0.97552128 ], [ 0.31863534, -0.971646, -0.71166826 ], [ -0.14308822, 0.44086938, -0.08786247 ], [ -0.9611292, 0.44276481, -1.10196883 ], [ -1.33928259, -0.38666639, 0.49283576 ], [ -1.54489751, -0.85160593, 1.38074205 ], [ 0.53081269, 0.48234385, -0.32091107 ], [ 0.31817119, 1.0440986, -0.1978774 ], [ -1.67873748, 0.72283611, -0.77398578 ], [ -1.37532999, -0.32745423, -0.30446118 ], [ 1.14560293, 0.53546867, 1.98895529 ], [ 0.55835612, 1.12740085, -0.30895105 ], [ -0.05176469, -0.51168146, 0.10599717 ], [ 0.51190982, 0.68048069, -0.16034624 ], [ -1.03241956, -0.39781307, -0.94678266 ], [ 0.27190917, 0.22662395, -0.37208294 ], [ -1.08525173, -0.79783286, -1.81224783 ], [ -0.24723348, 0.89073126, -0.23513951 ], [ -0.55451171, 0.2923331, 0.56112251 ], [ -0.06928506, 0.51522305, 0.12723169 ], [ -0.90382825, 1.45940583, 0.26090398 ], [ -0.03307198, 0.29869725, -0.65124916 ], [ -0.22447755, -0.00569715, -0.22539712 ], [ -0.12719241, 1.07828316, 0.42541153 ], [ 0.58330789, 0.05176376, 0.12490554 ], [ 0.03862408, -0.13407028, 0.13473832 ], [ -0.41870499, 0.68410954, 0.15072031 ], [ -0.00350891, 0.30550417, 0.32357044 ], [ 0.18623841, 0.05543243, 0.27583278 ], [ -0.20393406, -0.6691274, -0.0847555 ], [ 0.4838303, -0.49465915, -0.08747073 ], [ 2.71341783, 0.78018747, -0.81775272 ], [ -0.04514397, 0.21318423, -0.23747488 ], [ 0.552568, -0.0679183, 0.52148219 ], [ 1.08592746, 1.21803952, 0.26309458 ], [ 0.68395076, -0.68938534, 0.23958567 ], [ 0.52227251, 0.48095129, -0.73640212 ], [ 0.51721123, -0.21492141, 0.59287367 ], [ 0.00965655, -0.69373339, 0.08132003 ], [ 0.11871437, -0.1637764, -0.62557938 ], [ 0.01978647, 0.38176433, 1.33150882 ], [ 0.70349106, -0.15153452, 1.53347386 ], [ -0.55057605, 0.28541873, -0.344739 ], [ 0.68950594, -0.59465894, 0.14387001 ], [ -0.39057384, -0.06415896, 0.18563523 ], [ 0.91623207, -0.71000185, 1.00809887 ], [ 0.48337903, 0.26258262, -0.03617208 ], [ 0.51499339, -0.28906146, -0.36986069 ], [ -0.67388741, 0.75834909, -0.14989089 ], [ 0.05328457, -0.17946322, -0.99470759 ], [ 0.06594915, 0.39032099, -0.94705748 ], [ 0.97541584, 0.79656531, 0.63672627 ], [ 0.00573036, -0.46957291, 0.56098005 ], [ 0.03635538, -0.21463404, -1.29548035 ], [ -0.92227648, 0.16454717, -0.04330898 ], [ -0.12422018, -0.44348138, -0.61773801 ], [ -0.19547654, 0.32650222, -0.38261672 ], [ 0.551956, 0.1931647, 0.69237572 ], [ -0.07299453, 0.93641038, 0.86975914 ], [ -0.35606485, -0.1670559, 0.25763199 ], [ -0.26994569, -0.38708639, -0.27090365 ], [ 0.18960237, 0.68148696, 0.04879686 ], [ 0.89766353, -0.63980103, 1.19623011 ], [ -0.26946002, -0.03429842, -0.0045934 ], [ -0.02997611, -0.43633035, -0.11089328 ], [ 0.06744851, 0.2303655, -0.47270972 ], [ 0.5165047, -0.14622938, 0.640346 ], [ -0.02651726, -0.39532839, -0.61857303 ], [ -0.31258414, -0.40155429, -0.47973984 ], [ -0.37819445, -0.97615294, 0.0482317 ], [ 0.43057465, 0.15251188, 0.33670299 ], [ 0.27390451, -0.08667506, -0.05975905 ], [ 1.06282062, -0.43847956, -0.4395297 ], [ -0.05828193, 0.15400416, 0.14540233 ], [ 0.06229808, -0.17688381, -0.48842423 ], [ 0.07252627, 0.39962158, -0.18008524 ] ]
[ [ 0.01832455958278829, -0.007095468796894331, 0.004862559170355359 ], [ -0.007095468796894331, 0.013357461631985387, 0.007551326672061248 ], [ 0.004862559170355359, 0.007551326672061248, 0.01742740393132068 ] ]
true
null
null
null
null
null
2.939396
1.07261
null
CO_6777266964862714939836903
6777266964862714939836903742522056695810816551626135308165971237389686380313976522049884717678625788744861260903990672499977847837621743957460216977408827
10148429719744551329569841510225864771316976477813145477054151031814591795304526794889010155368642326268820847689526448185420397531289525395907154979045797
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.0744969, 1.56343071, 8.87231338 ], [ 1.06890373, 10.42315888, 6.46295913 ], [ 2.03988886, 5.65110116, 4.09682677 ], [ 2.38073603, 7.06981158, 1.04030488 ], [ 10.96583701, 5.30454583, 10.2480499 ], [ 9.22371527, 8.54355529, 4.85009306 ], [ 7.49493996, 0.18962768, 7.74491178 ], [ 5.8819939, 2.54085273, 6.16076091 ], [ 9.69948039, 2.59074999, 0.23615158 ], [ 9.69303728, 0.48476442, 5.24158094 ], [ 1.31873053, 10.10575629, 9.87704426 ], [ 5.90116656, 6.57184461, 4.52872603 ], [ 4.52200058, 10.30236127, 5.97020262 ], [ 6.35150161, 2.81945251, 10.03595628 ], [ 5.18399294, 6.41420478, 9.54891621 ], [ 10.84954801, 5.97623809, 7.07101976 ], [ 7.37529072, 5.01771093, 1.31070909 ], [ 3.91945109, 1.03641964, 2.93713516 ], [ 8.21649143, 7.86071803, 8.14881651 ], [ 10.22149343, 6.16214674, 2.16933567 ], [ 2.52334744, 2.01775647, 5.7970873 ], [ 4.22278034, 9.61115941, 0.30115159 ], [ 0.45310387, 2.7866913, 3.35956269 ], [ 9.08278143, 10.60242636, 10.93530195 ], [ 2.8800042, 7.62854618, 7.01340446 ], [ 3.12064443, 1.2568697, 11.02019745 ], [ 2.78152661, 4.05696839, 8.53859476 ], [ 3.74781451, 4.13407743, 0.77759672 ], [ 7.19248229, 8.04039112, 0.29892511 ], [ 7.48205282, 10.95129893, 2.25705608 ], [ 3.31232174, 8.58190016, 3.71981794 ], [ 8.48717163, 3.78642879, 4.80975022 ], [ 0.9446991, 5.32140193, 8.65618938 ], [ 7.61882951, 7.35468079, 4.9998363 ], [ 5.8528935, 0.3557308, 6.62715401 ], [ 10.54659966, 9.96194837, 5.65277952 ], [ 3.95350534, 8.30062807, 1.91485797 ], [ 0.14856406, 4.80151319, 3.2019624 ], [ 10.03223203, 2.18086825, 4.12072454 ], [ 3.57798964, 6.00607435, 8.13345454 ], [ 9.75943309, 7.48160904, 6.57371625 ], [ 7.88144408, 9.58971902, 7.32175519 ], [ 1.26589856, 6.4597736, 6.10177122 ], [ 8.31841434, 8.48932402, 10.01850639 ], [ 9.2133826, 0.90128041, 7.07547092 ], [ 1.67335602, 8.89538079, 8.08985174 ], [ 3.56575882, 5.95816848, 11.14971846 ], [ 2.89180098, 0.08474822, 6.4933809 ], [ 9.77672573, 4.75792172, 0.57126407 ], [ 1.88261736, 3.86259873, 4.99664907 ], [ 2.65593547, 3.40376391, 10.44172586 ], [ 4.84624962, 1.61391813, 10.51534517 ], [ 8.65604878, 0.73668299, 1.12652934 ], [ 5.6487223, 3.86715456, 0.87848637 ], [ 8.42270659, 9.42160049, 1.13231602 ], [ 10.89342045, 9.98835778, 10.75456875 ], [ 2.77517775, 5.06053596, 2.31209549 ], [ 2.17565235, 8.64602043, 11.1625315 ], [ 6.59767848, 4.5349975, 5.34527488 ], [ 10.22163222, 7.53234187, 3.59568039 ], [ 8.61850435, 10.42202649, 3.87721101 ], [ 1.33504349, 0.87483758, 10.09820718 ], [ 3.3742135, 10.68902198, 10.11626501 ], [ 9.76129828, 6.30314935, 8.89876561 ], [ 9.87930484, 4.59666187, 6.00746483 ], [ 8.41000934, 6.83710951, 1.3088609 ], [ 6.04399414, 9.7164396, 1.19352211 ], [ 6.05487674, 6.08100744, 2.69685657 ], [ 5.21016693, 8.57403903, 4.62393686 ], [ 2.30577564, 9.02908717, 5.57079175 ], [ 9.92931971, 1.0594482, 10.28084385 ], [ 6.5406871, 6.06728883, 11.03273223 ], [ 4.43080823, 8.86387003, 7.22966248 ], [ 0.2631516, 10.97741513, 8.29440305 ], [ 5.2672213, 4.31489877, 9.45277998 ], [ 2.05607324, 1.60863482, 3.81642843 ], [ 1.50594116, 2.5842721, 7.83713761 ], [ 0.36571531, 6.43192227, 0.53410405 ], [ 3.38787728, 11.17743938, 1.24720412 ], [ 5.94315716, 0.80984799, 2.64259119 ], [ 4.43206661, 1.98585076, 4.8306682 ], [ 6.62219302, 6.7349148, 8.17957794 ], [ 7.45887437, 0.06832524, 9.64698243 ], [ 3.71619725, 6.60408579, 4.83511448 ], [ 0.42305518, 0.94705293, 5.7903878 ], [ 1.71658641, 7.41477715, 3.04205258 ], [ 8.5597834, 4.63322381, 2.95888665 ], [ 10.9016781, 3.33542961, 10.04407413 ], [ 3.27310292, 2.35875081, 1.53607369 ], [ 7.90754023, 3.471073, 11.14027924 ], [ 11.15773231, 2.34270749, 1.56841865 ], [ 3.65229269, 10.58615033, 3.97256822 ], [ 7.57338792, 2.05814213, 5.2615222 ], [ 5.29430255, 8.24363409, 10.46646189 ], [ 6.75165863, 2.33155411, 8.09775365 ], [ 3.91985918, 3.01342065, 7.14148198 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5844" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4913411352210171347406356
4913411352210171347406356200352580620339712307986461130319136721430246582862994843953011415333657798877047693610122119067355694592362121192187912850463842
2025-04-16T17:41:42
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.197019
[ [ -0.10236447, 0.75033349, 0.55952081 ], [ 0.67190795, 0.01017244, -0.58114255 ], [ -0.05883882, 1.27087441, -0.20193011 ], [ -0.41339628, -0.00251815, 0.41017194 ], [ -0.59640019, -0.3026779, -0.0454983 ], [ 0.49425265, -0.62777665, -1.09031609 ], [ 0.57946955, 0.0213919, -1.85307834 ], [ 1.27138061, -0.08753158, 1.17334335 ], [ 0.12844906, -0.01595815, -1.07508113 ], [ 0.47022954, 0.6205096, -0.74567686 ], [ -0.58479625, -0.20751553, 0.3319588 ], [ 0.66834208, 0.5017616, -0.53163763 ], [ -0.82027415, 1.01402849, 0.21180276 ], [ 0.3277461, 1.22419239, 0.55143343 ], [ -0.39529452, -0.36482377, 0.6675774 ], [ 0.87126988, 1.1028396, 0.08900231 ], [ -0.4194529, -0.19683688, 0.46344929 ], [ 0.70746919, 0.22032761, 0.1716134 ], [ 2.02148889, 0.74195171, 0.6789541 ], [ -0.52010164, 0.04706848, 0.37936211 ], [ -1.23706909, 0.6581208, -0.23860975 ], [ 0.53146852, -0.06104494, 0.85005664 ], [ 0.07845197, 0.53105551, 0.16565485 ], [ 1.58729511, 0.02308941, 0.59724814 ], [ -0.38178585, -0.83701634, -0.14639027 ], [ 0.14631576, 0.44771839, 1.11148377 ], [ -0.15826191, 0.36981719, 0.43083236 ], [ 0.4940561, -0.68594912, 0.0085034 ], [ 0.10310993, -0.27372065, 1.3547505 ], [ 0.75561873, 0.11686195, -1.31845513 ], [ -0.80644684, 0.45199676, -0.42639764 ], [ 0.67160145, 1.35202337, -0.09180591 ], [ 0.56301692, -0.60626672, -0.49684772 ], [ -0.90715082, -0.30884294, 0.50441891 ], [ 0.3312594, -0.49729603, -0.08183556 ], [ -0.25839328, 0.36769175, 0.17207734 ], [ 0.19883383, 0.3665625, -1.56067619 ], [ 0.843001, 0.13484367, 0.07156976 ], [ -0.23879866, 0.0629119, 0.17356648 ], [ -0.07343277, -0.25946701, 0.22767741 ], [ 0.01413183, 0.0264456, 0.31848249 ], [ -0.53857708, 0.96344414, 0.22471243 ], [ 0.1843199, -0.34540433, -0.30589154 ], [ 0.15746357, 0.03505872, -1.83159955 ], [ -0.64184144, -0.13528402, 0.0404724 ], [ 0.20247221, -0.26989562, -0.03227478 ], [ -0.10908108, -0.63063535, 0.39949616 ], [ 0.5583723, -1.19337181, -0.67185072 ], [ -0.05381833, 0.33376819, -0.09686418 ], [ -0.15596764, -0.8211664, -0.3729651 ], [ -0.03200683, -0.00199794, 0.09688045 ], [ -0.67641446, -0.4720968, -0.36810918 ], [ -0.29999601, -0.57438231, 0.37690901 ], [ 0.06464543, 0.67552976, 0.00902883 ], [ -0.57413659, 0.48316513, -0.68704619 ], [ -0.01785443, -0.34691638, 0.01358194 ], [ 0.1210224, 0.71853575, -0.37416673 ], [ -0.01279194, 0.80335042, 0.23295477 ], [ -0.0404833, -0.40861483, 0.48657952 ], [ -0.35360202, -0.0048706, 0.51890361 ], [ 0.2000769, -0.24935143, 1.58905409 ], [ 0.34691378, -0.11433253, -0.18176731 ], [ 0.02262751, 0.01011196, -0.19755417 ], [ -0.4633035, 0.50893275, -0.34044274 ], [ -0.4188481, -0.99465396, -0.21236363 ], [ -0.21295322, -0.41398359, -0.4114805 ], [ -0.4743626, 0.6629675, -0.29563496 ], [ -0.29607564, -0.04149163, -0.75581109 ], [ 0.36838828, 0.75609159, -0.17721641 ], [ -0.65733552, 0.9869758, 0.67804833 ], [ -0.34169714, 0.42522069, -0.01634802 ], [ 0.98030447, -0.18337804, 0.84810277 ], [ -0.01147476, -0.15376591, 0.21815537 ], [ 0.18411516, -0.84221338, -0.25064586 ], [ -0.14675571, 0.32799949, -0.0126999 ], [ -0.14114392, 0.43345272, 0.7129931 ], [ 0.2243373, -0.32441984, -0.61151118 ], [ -0.03300361, 0.41612336, -0.06794556 ], [ -0.39604103, -0.10932769, -0.73833961 ], [ -0.32475341, 0.37220138, 0.63926031 ], [ 0.32979567, -0.11047737, 0.17084491 ], [ -1.62764416, -1.02807664, -0.33683086 ], [ -0.74258216, -0.0694889, 0.96692958 ], [ -0.58530253, -0.05179543, -0.36504908 ], [ 0.37354406, -0.41303529, -0.37418502 ], [ 0.00540683, -1.24760176, 0.10003836 ], [ -0.11650949, -0.46113668, -0.0713585 ], [ -0.04636655, 0.09293474, 0.51409716 ], [ 0.37589806, -0.35405135, -0.55586915 ], [ -0.64161342, 0.30507828, -0.80258116 ], [ 0.02420092, -0.25925279, 0.28282316 ], [ -0.14104159, -0.23432557, 0.82137637 ], [ -0.67497298, -2.38206452, 0.73202201 ], [ -0.42625787, -0.24037571, -0.4756032 ], [ -0.1704385, -0.91634574, 0.24791065 ], [ 1.40314115, -0.02431326, -0.13584513 ] ]
[ [ 0.03842972761595798, -0.004051390106266117, -0.000451686986693546 ], [ -0.004051390106266117, 0.029150586947573564, 0.00829729638881022 ], [ -0.000451686986693546, 0.00829729638881022, 0.03303375178048285 ] ]
true
null
null
null
null
null
2.581797
0.927584
null
CO_1271363045394014213852382
12713630453940142138523827502214896322331440258545610710863307230845397640623729874324447082533423977524578490821708918786201405827693237965379113080570586
11725665446121115795011748903763983456531830886271089517216688482239061293382225291971411914971189339441438637748921569284525386824109477670735391485385475
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.18431664, 1.47799082, 8.42578699 ], [ 0.98385868, 10.38368207, 6.49471291 ], [ 1.85536186, 5.5848822, 4.17826291 ], [ 2.34206669, 7.04820477, 1.13410144 ], [ 0.00734653, 4.98017432, 10.26282307 ], [ 9.34216708, 8.52532502, 4.71190947 ], [ 7.57273421, 0.5156149, 8.17458693 ], [ 5.7087142, 2.78660542, 6.16994034 ], [ 9.66994788, 2.34732813, 0.11721837 ], [ 9.60625666, 0.71188487, 5.30845531 ], [ 1.36972314, 10.01826371, 9.76276387 ], [ 6.07036231, 6.31488846, 4.55308831 ], [ 4.53215231, 10.74374473, 5.99749607 ], [ 6.08380267, 2.72809293, 10.11478843 ], [ 5.22024116, 6.53426834, 9.53087345 ], [ 10.84659553, 5.96390531, 7.17747132 ], [ 7.27637955, 4.89968556, 1.20443076 ], [ 3.83405857, 0.96013369, 2.96857274 ], [ 8.39073426, 8.02022123, 8.27509251 ], [ 10.27436006, 5.94450821, 2.00551999 ], [ 2.41613408, 2.11169816, 6.02459092 ], [ 4.11260057, 9.51471717, 0.22423754 ], [ 0.76115301, 2.61133001, 3.03627349 ], [ 9.26320748, 10.4198204, 11.122315 ], [ 2.88968587, 7.71676894, 6.8288821 ], [ 2.66403055, 1.20387992, 11.20143163 ], [ 2.83400679, 4.3097607, 8.54995162 ], [ 3.6117202, 4.25562142, 0.58262931 ], [ 7.21000752, 8.08366524, 0.39254629 ], [ 7.33252642, 10.91752339, 2.32898978 ], [ 3.63632889, 8.4195486, 3.87505194 ], [ 8.78086214, 3.8218819, 4.64519495 ], [ 1.07758409, 5.46798854, 8.54675612 ], [ 7.87972165, 7.26694622, 4.75601892 ], [ 5.98259511, 0.62488944, 6.78048056 ], [ 10.61604278, 10.13213726, 5.42108612 ], [ 3.71735875, 8.39731242, 1.88944885 ], [ 0.14378968, 4.72324921, 3.19803173 ], [ 10.35321374, 2.22704262, 4.1617408 ], [ 3.67404259, 6.36677395, 8.13192902 ], [ 9.75655539, 7.67298284, 6.6924231 ], [ 8.01802058, 9.86660906, 7.76018514 ], [ 1.18989846, 6.49661866, 6.02909294 ], [ 8.40399879, 8.73334963, 10.29396755 ], [ 9.32903489, 1.18589358, 7.26188112 ], [ 1.71014579, 8.9584208, 7.95961901 ], [ 3.71791209, 6.21066962, 11.21585336 ], [ 2.81740945, 0.23105963, 6.7972756 ], [ 10.06870979, 4.40000364, 0.49340694 ], [ 1.93879822, 3.71960585, 4.84668184 ], [ 2.08164166, 3.95806923, 10.48454624 ], [ 4.24481405, 2.15692981, 10.63400919 ], [ 8.66424526, 0.67680881, 1.06286145 ], [ 5.53222324, 3.7682034, 0.7530849 ], [ 8.60052107, 9.38531557, 1.45264344 ], [ 11.13081273, 9.91238011, 10.98505068 ], [ 2.800812, 5.12853196, 2.24039076 ], [ 2.3587064, 8.48899297, 10.94805313 ], [ 6.63009572, 4.41408536, 5.32207593 ], [ 10.31467061, 7.52323177, 3.35006377 ], [ 8.46815237, 10.66194582, 3.97944061 ], [ 1.06411393, 0.86194217, 10.08110262 ], [ 3.23468826, 10.80473487, 10.19332862 ], [ 10.04117048, 6.10299425, 9.0737852 ], [ 9.89007879, 4.78390457, 6.01098028 ], [ 8.46306314, 6.68180731, 1.27788636 ], [ 6.10451456, 9.54430984, 1.32148383 ], [ 6.23160595, 5.54932633, 2.8153835 ], [ 5.51834692, 8.07822729, 3.96785717 ], [ 2.27481005, 9.0453086, 5.34070069 ], [ 9.5655097, 0.7334594, 9.88782727 ], [ 6.5246849, 6.13637722, 11.01317924 ], [ 4.53246875, 8.95387051, 6.71072417 ], [ 0.10901951, 10.7971758, 8.26603895 ], [ 4.76628055, 4.41630709, 9.50360061 ], [ 1.90459351, 1.14406567, 3.86353806 ], [ 1.54710731, 2.75969932, 7.92446783 ], [ 0.49110489, 6.25628976, 0.58554553 ], [ 3.37901179, 11.20120844, 1.34788022 ], [ 5.8143524, 0.83346194, 2.42813015 ], [ 4.30004776, 1.77555174, 4.96220066 ], [ 6.81379182, 7.06632933, 8.34529755 ], [ 6.78392894, 0.84166918, 9.85700081 ], [ 3.77710854, 6.55183809, 5.08818686 ], [ 0.35373793, 1.11416177, 6.30811044 ], [ 1.85741783, 7.43443936, 3.14165644 ], [ 8.74815588, 4.60291522, 2.81428011 ], [ 10.63878958, 3.11111979, 9.63442328 ], [ 2.74035683, 2.46909645, 1.72164585 ], [ 7.81139811, 3.15920207, 0.04031666 ], [ 11.26021716, 2.10735543, 1.34262296 ], [ 4.17718026, 10.51079692, 4.01317197 ], [ 7.92505787, 2.19936442, 5.11631054 ], [ 5.43049599, 8.40785582, 10.47272385 ], [ 6.57854139, 2.87451435, 8.04009757 ], [ 3.80236936, 3.36259006, 6.94954624 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1558" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4933413802341389136509900
4933413802341389136509900817554884316511949088865570020087012115066001253509442971861449066746947485258453097610206754483909140985345758925447748505739251
2025-04-16T19:06:05
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.513143
[ [ -0.65882015, -0.46484844, -0.08506992 ], [ -1.75243723, 0.21678694, 0.91316698 ], [ 0.25979683, 0.03167416, 1.01373949 ], [ 2.0079566, -0.23835101, -0.79876827 ], [ 0.30966992, 1.05850268, -1.46924921 ], [ -0.17164699, -0.68931223, 0.02348242 ], [ 0.63311496, 1.25313347, -1.69178542 ], [ -0.7125153, -1.02345377, 0.18023612 ], [ 0.08797535, -0.2997124, -0.00861634 ], [ -0.51510258, -2.08070371, 1.27883545 ], [ -0.05186357, 0.68330259, -0.36267357 ], [ 0.41978562, 0.46994863, 0.48587739 ], [ 0.77622779, 1.369965, 0.16321825 ], [ -0.88466376, -0.96799718, 0.07787428 ], [ 0.83596371, 1.02769617, -0.8780806 ], [ 0.71025277, -0.90921281, 0.63736729 ], [ -0.19882396, -0.00211801, -0.84603907 ], [ 1.47904894, -0.4165737, 0.68271238 ], [ -0.44459197, -1.94250421, 0.8396381 ], [ -0.40963665, 0.20981592, -0.52983912 ], [ 0.48564284, 0.89415193, -0.23829559 ], [ 0.8993187, -0.5741802, 0.85879344 ], [ -0.66895644, -0.26467288, -0.85213104 ], [ -0.43981815, -1.18371634, -0.36544885 ], [ 0.14167707, -0.79874802, 1.10062862 ], [ 1.37783178, 1.09633918, 0.23021186 ], [ 0.96126315, 1.08227145, -1.30963604 ], [ -0.10795475, -1.62493974, -0.60470913 ], [ 0.70395566, 0.11104075, 0.86306142 ], [ -1.29876799, 0.04410759, -0.81779109 ], [ 0.00234469, -0.11805883, -0.53661791 ], [ 0.95578994, 0.32103825, 0.21985264 ], [ 0.8004374, 0.50676438, -0.83535091 ], [ 0.14192612, 0.12308563, -0.52609604 ], [ -0.89152946, -1.1444474, 0.28710246 ], [ -0.38021683, -0.46513279, -0.03916299 ], [ -0.30193556, -0.22907912, 0.22039954 ], [ 0.81976256, -0.06263785, 0.50242024 ], [ -0.46433975, 0.80596984, 0.05264268 ], [ -0.22467092, -0.49656845, -0.42840133 ], [ -0.22627309, 0.81401257, -0.03694893 ], [ -0.35048999, 1.14572596, -1.05209783 ], [ -0.70196987, -0.38862429, 0.02738587 ], [ -0.19524668, 0.02675241, -0.11351427 ], [ 0.35586034, 0.0381283, -0.66506205 ], [ -0.36875292, 0.40474962, -0.19149487 ], [ 0.19796274, 0.16676721, -0.38220275 ], [ 1.49883839, 0.08244417, 0.24653636 ], [ 0.06454379, -0.03086257, 1.27345194 ], [ 0.11912631, 0.84821994, -0.78744279 ], [ 0.50345028, -0.54745151, 0.79254519 ], [ -0.8073808, 0.73581595, -0.16374678 ], [ 0.7323461, 0.60440309, 0.52372416 ], [ 0.39941897, 0.73900927, 0.39979388 ], [ -0.47346973, 0.79710741, -0.3418858 ], [ -0.03286131, -0.305686, 0.29845573 ], [ -0.45329405, 0.08467468, 0.85230618 ], [ -1.07647022, 0.25788741, -0.4166685 ], [ -0.15596158, -0.3452232, 0.05643312 ], [ -0.09340861, 0.32330858, 0.52734447 ], [ 0.98069292, -0.10889437, 1.17383648 ], [ 0.55871813, -0.19955467, 0.05770091 ], [ -0.63312564, -0.6334467, 0.08966347 ], [ 0.07344347, 0.05666736, -0.43603592 ], [ 0.21875503, 0.44963398, -0.10895008 ], [ -0.13695293, -1.3909594, 0.1425813 ], [ 0.23900679, -0.95494742, -0.53129844 ], [ -0.09345866, 0.21652108, -0.19069668 ], [ -1.72677292, 0.18742052, -0.37718374 ], [ 0.2876782, 0.0229792, 0.5374004 ], [ 0.63884609, 0.91456704, 0.18156765 ], [ -0.38832951, 0.28317508, 0.3501627 ], [ 0.10262465, 0.62339259, -0.58662152 ], [ 0.32777791, -0.74248687, -1.24547476 ], [ -0.26768185, -0.63390822, 0.60813202 ], [ -0.90144952, -0.18252916, 0.33955717 ], [ -0.24974902, -0.67085067, -0.06913514 ], [ -0.27301996, 0.10092387, 0.48389373 ], [ -0.86509594, -0.27705848, -1.08632751 ], [ 0.85560317, 0.42435918, 0.13165488 ], [ 0.21332815, 0.32684788, 0.63709324 ], [ -0.63508786, 0.37905724, -0.06301986 ], [ 0.47591098, -0.60180782, 1.67169203 ], [ 0.27117256, -0.01679787, 0.1560784 ], [ -1.05505007, 0.01461661, 0.40203538 ], [ -0.11118241, 0.06106302, -0.01601452 ], [ -0.55317451, 0.39440765, 0.05280612 ], [ -0.30816198, -0.90095888, 0.2068238 ], [ -0.25612965, 1.59651103, -0.84748456 ], [ -0.39921915, 0.45747419, 0.03701362 ], [ -0.24177447, 0.3193314, -0.00230337 ], [ -0.10531583, -0.11462945, 0.66678157 ], [ 0.05649768, 0.24387294, -0.06025361 ], [ -0.07900389, -0.72597561, -0.40192287 ], [ 0.54881345, 0.36803487, -0.28714292 ], [ 0.21221881, -0.04328667, 0.25983484 ] ]
[ [ 0.02189550876886694, -0.006046282884319566, 0.0016393020631449225 ], [ -0.006046282884319566, 0.014448745387659572, 0.007443841524815739 ], [ 0.0016393020631449225, 0.007443841524815739, 0.016449011480919498 ] ]
true
null
null
null
null
null
2.496013
1.036868
null
CO_8177936576302293272486922
8177936576302293272486922649393525432824768616305979165190745803362379132455666293147605169699396428327754256809198488799062164962450396484590140558149842
11959308561289654353986423081292266413708297463453145557448762904213809231469138753618134536958376738633622393060844378020697583324797743567843611076715963
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.3798053, 1.69984904, 9.18373555 ], [ 1.20503825, 10.41663033, 6.34647604 ], [ 1.82207665, 5.64788436, 4.09641415 ], [ 2.09250556, 7.08853412, 1.12027984 ], [ 10.78777895, 5.3238055, 10.38059749 ], [ 9.20381423, 8.65617919, 4.86691597 ], [ 7.37477727, 0.03032479, 7.77875054 ], [ 5.80296586, 2.65423933, 6.15986066 ], [ 9.67758377, 2.46767379, 0.28167813 ], [ 9.80645266, 0.740026, 5.2886286 ], [ 1.42864145, 9.9225153, 9.72277248 ], [ 5.98814251, 6.4155999, 4.60688464 ], [ 4.60031803, 10.1249149, 5.8382811 ], [ 6.22521903, 2.91300594, 9.97376611 ], [ 5.16812659, 6.40063878, 9.5795955 ], [ 10.81711263, 5.89634822, 7.094631 ], [ 7.2868757, 5.01145951, 1.24843599 ], [ 3.97509222, 0.99711233, 2.95207567 ], [ 8.37361576, 7.83051968, 8.18445712 ], [ 10.03045567, 6.09926886, 2.21409521 ], [ 2.51571234, 2.07549492, 5.84629596 ], [ 4.20244232, 9.55645863, 0.17376325 ], [ 0.52751705, 2.80623953, 3.47274683 ], [ 9.14402252, 10.66760606, 10.7840743 ], [ 2.79191275, 7.58864044, 6.85037539 ], [ 3.22056711, 1.12991653, 11.12113389 ], [ 2.73697893, 4.18388304, 8.63073857 ], [ 3.68120672, 4.27437285, 0.76498886 ], [ 7.21199631, 8.21575863, 0.23078704 ], [ 7.52001815, 10.93226234, 2.24029378 ], [ 3.56079036, 8.45280683, 3.68340329 ], [ 8.43537666, 3.87338616, 4.80101129 ], [ 0.77995304, 5.17991544, 8.74498893 ], [ 7.71507676, 7.25543664, 5.07458925 ], [ 5.90558645, 0.27480359, 6.3234638 ], [ 10.6727183, 10.13750475, 5.45416614 ], [ 3.86734298, 8.18781339, 1.74397277 ], [ 0.10629612, 4.90062795, 3.14664553 ], [ 10.05976273, 2.39397574, 4.24678687 ], [ 3.44234772, 6.28421506, 8.31047889 ], [ 9.86532882, 7.54589541, 6.62180283 ], [ 7.88738224, 9.45849665, 7.30565783 ], [ 1.22960015, 6.39575506, 6.00636201 ], [ 8.40350448, 8.67547953, 10.00322192 ], [ 9.10486114, 0.7710624, 7.12068455 ], [ 1.61120402, 8.82044669, 7.9436491 ], [ 3.38036737, 6.03564063, 11.1659826 ], [ 2.90652623, 0.07255626, 6.30409978 ], [ 9.40410166, 4.84220497, 0.38063123 ], [ 1.63053994, 3.77716824, 5.03762998 ], [ 2.67935434, 3.33792846, 10.41170798 ], [ 5.14540914, 1.43831496, 10.56133317 ], [ 8.59990395, 0.73194293, 0.95280846 ], [ 5.58491415, 3.90704433, 0.63280392 ], [ 8.65143902, 9.49768908, 1.10132403 ], [ 10.9415264, 9.85414089, 10.34627847 ], [ 2.73782728, 5.21357293, 2.22730842 ], [ 2.33409465, 8.64096632, 11.14231981 ], [ 6.54643061, 4.54897319, 5.45916622 ], [ 10.11621754, 7.58703244, 3.50368466 ], [ 8.44381638, 10.49053311, 3.97898256 ], [ 1.28373128, 0.77394294, 10.6197957 ], [ 3.4430557, 10.73989381, 10.00210936 ], [ 9.75924559, 6.25406928, 8.92029153 ], [ 9.68717945, 4.5365432, 6.20550516 ], [ 8.2842324, 6.98113711, 1.49500282 ], [ 6.11084381, 9.77963289, 1.20562037 ], [ 6.15153605, 5.69129886, 2.82889365 ], [ 5.46508353, 8.48633199, 4.65877195 ], [ 2.32051018, 8.98931852, 5.3147644 ], [ 9.92409317, 1.10352786, 10.07265202 ], [ 6.68948806, 6.15236265, 11.01789109 ], [ 4.37550609, 8.71963646, 7.21597446 ], [ 0.72366522, 11.28609771, 8.23925997 ], [ 5.01360714, 4.42060235, 9.26506144 ], [ 2.17883063, 1.67639449, 3.6862384 ], [ 1.56444923, 2.72023385, 7.83589464 ], [ 0.23510461, 6.42354532, 0.59646326 ], [ 3.6356847, 11.14663048, 1.31468135 ], [ 5.93837269, 0.7075767, 2.69613295 ], [ 4.40378771, 1.99800748, 4.80152338 ], [ 6.76928696, 6.71686048, 8.34935568 ], [ 7.52981436, 11.2533689, 9.63410265 ], [ 3.69309074, 6.55229841, 4.79117112 ], [ 0.59868373, 1.01104643, 5.57220738 ], [ 1.72156654, 7.46281909, 3.08603379 ], [ 8.72580993, 4.56354457, 2.89645969 ], [ 11.02131375, 3.38156252, 10.23944363 ], [ 3.45233155, 2.29120323, 1.49210835 ], [ 7.83347363, 3.09923985, 11.13061299 ], [ 11.14307708, 2.36794247, 1.67655174 ], [ 3.89809682, 10.42708876, 3.85176869 ], [ 7.63371144, 2.14964989, 5.25491673 ], [ 5.39980662, 8.34590991, 10.44633653 ], [ 6.44289596, 2.15981839, 8.06270251 ], [ 3.85956818, 3.30362382, 6.97088726 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_4654" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4936026191131528999499916
4936026191131528999499916539955708656431788274505654786030758090657991294177116164578694813389396202199392603406560346996262127474710723806412570198877278
2025-04-16T21:09:01
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.149467
[ [ 0.34130914, 0.65208725, 0.31564217 ], [ -0.24859093, -0.29795834, 0.2508348 ], [ 0.59799539, 0.50885164, 0.91124873 ], [ 0.23524135, 0.57020711, -0.02973457 ], [ 0.02625562, -0.99117889, 2.01757843 ], [ 0.53044701, -0.44802206, 0.53429262 ], [ 0.7947705, -0.0177438, -1.98691421 ], [ -0.19182113, -0.20059085, 0.21330163 ], [ 1.25013919, -0.72953741, 2.03025665 ], [ 0.42496, 0.73533238, -0.38805759 ], [ 0.35834208, -0.32695469, 0.59931942 ], [ 1.62515917, -0.63594562, 0.42321137 ], [ 1.47537713, 0.61486303, 0.83620221 ], [ -0.33335278, 0.31023961, 0.48887553 ], [ 0.30172922, -0.2670117, -0.4924478 ], [ -0.44301018, 0.4112801, -0.37334377 ], [ -1.24751243, -0.78493464, 0.58359733 ], [ -0.80111932, 0.85420358, 0.47315257 ], [ -0.36821348, -0.5200442, 0.25798307 ], [ 1.0054016, -0.29558293, -0.18168333 ], [ -0.97062901, -0.01673501, -1.25113827 ], [ -0.42153073, 0.96025777, 0.13660261 ], [ -0.50268283, -1.28059453, -0.23890147 ], [ -1.31638914, -0.17227224, -0.56726585 ], [ -0.3551032, 1.06083658, -0.65055549 ], [ -1.80549881, -1.47451505, 0.53615933 ], [ -0.1368336, 1.27299288, -0.08852481 ], [ 1.9487546, 0.91154195, -0.12308206 ], [ 0.7782347, 0.96982933, -1.07943165 ], [ -0.28325783, -0.68123366, -1.69328904 ], [ -0.72937253, -0.32276167, -1.50665448 ], [ 1.39670216, 1.10489623, 0.10645824 ], [ -0.09473691, 0.08119374, -0.86314345 ], [ -0.62808236, -0.42098862, -0.09991787 ], [ -0.51954248, 0.00326664, -0.01952318 ], [ -1.02117943, -0.82435192, -0.68969694 ], [ -0.64050908, -0.68789814, 2.14174552 ], [ -1.08204331, -0.61978859, -0.45819155 ], [ 0.16402513, 0.37311278, 0.10568131 ], [ 0.91557853, -1.10640175, 1.16307887 ], [ 0.9667964, -0.11878286, -0.49907488 ], [ -0.3045805, 0.13205472, 0.08203083 ], [ -0.25587224, -0.15065896, 0.57910629 ], [ 0.46053042, 0.58055004, 1.93579422 ], [ -1.15119722, 0.22643218, 0.6533603 ], [ 0.21472204, 0.2544795, 0.17073619 ], [ -1.07606308, -0.46812047, 0.96608938 ], [ 0.49375662, 0.68312517, 0.06881809 ], [ -0.25707353, 0.32061184, -0.33177752 ], [ 0.02846312, -0.54433925, 0.57546749 ], [ -0.68488091, -0.53161676, 0.12421639 ], [ 1.34666379, 0.38430474, -0.40972183 ], [ -1.04378501, 0.28373759, 0.40680063 ], [ 0.7317094, -0.34075772, -0.21843801 ], [ -0.34399626, 0.6883365, 0.0593871 ], [ 0.70396039, -0.17819215, 0.18555895 ], [ 0.31705525, -0.42701994, 0.03165405 ], [ -0.11216894, 0.32948489, -0.68078006 ], [ -0.03165857, 0.07429188, 0.11259529 ], [ 0.05149733, 0.17340225, 0.16312296 ], [ 0.09985815, 0.16380642, 0.65941697 ], [ 0.54216847, 0.1621333, 0.68370863 ], [ -0.16620421, -0.60195548, -0.25884555 ], [ -0.31378303, 0.46689596, -0.79061768 ], [ -0.57217926, -0.32386597, -0.24153655 ], [ -0.45679036, -0.21104016, -0.50471303 ], [ 0.85755694, 0.23713804, 0.46593735 ], [ -0.13277044, 0.06046074, -0.13109539 ], [ 0.60242383, 0.44858831, 0.1138268 ], [ 1.13763987, -0.39039625, -0.32910473 ], [ 0.17419151, 0.17967292, -0.1628148 ], [ 0.02357067, 0.02263564, -0.26352827 ], [ -0.25537355, 0.11596336, -0.87751055 ], [ -0.91050256, 0.44021172, -0.81627733 ], [ 0.0891561, 0.32152179, -0.6252656 ], [ -0.15839576, -0.24539444, 0.29167855 ], [ -0.25223053, 0.04371265, 0.01011344 ], [ -0.56879067, -0.46883335, -0.18681224 ], [ 0.46076108, -0.37682643, -0.88054087 ], [ 0.35939413, -0.16577, -0.2334349 ], [ 0.84869299, -0.75274778, -0.34923801 ], [ -0.12452333, 0.00387054, -0.61148846 ], [ -1.19228491, 0.35438684, 1.38955337 ], [ -0.56924778, 0.48168079, 0.13594224 ], [ 0.17976357, 0.35165416, -0.05077174 ], [ -0.02634309, 0.63024615, -0.25994722 ], [ -0.2941979, -0.22798411, 0.13063166 ], [ -0.15734135, 0.42441124, -0.62736918 ], [ 0.19880306, 0.43530119, -0.23883648 ], [ -0.21865357, -0.27017671, -0.33121744 ], [ 0.13677283, 0.21516977, -0.11688538 ], [ 0.02066803, -0.35181953, 0.82655859 ], [ -0.16399653, -0.85466526, -0.18531914 ], [ -0.16992922, -0.02639918, -0.57390757 ], [ 0.24770343, -0.18540853, -0.5225555 ], [ 0.54688347, 0.1814316, 0.1124922 ] ]
[ [ 0.03667952263630984, 0.0020213167499491705, -0.0009051254219874335 ], [ 0.0020213167499491705, 0.024879616830319435, 0.007255165072996677 ], [ -0.0009051254219874335, 0.007255165072996677, 0.02630387099204887 ] ]
true
null
null
null
null
null
2.493394
0.991757
null
CO_1067910486612572568747378
10679104866125725687473782491675393065750233003185899405852590258859404078775462399218003144063074025499129145893869901331730018668595167213342505571249908
7957196019454404983492906829364577868097721255296273224179943950999732515731885201208299188353759519359528993043934058706390461360910218808941169832713986
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.21298471, 1.33124515, 8.42190627 ], [ 1.02746691, 10.28680467, 6.46616505 ], [ 1.95098916, 5.62701148, 3.9917257 ], [ 2.33549532, 7.0792227, 0.95929836 ], [ 11.23914963, 5.15381759, 10.10196678 ], [ 9.18741165, 8.59964461, 4.74682318 ], [ 7.55061847, 0.47431449, 8.27075907 ], [ 5.88821745, 2.5924969, 6.23930597 ], [ 9.6567136, 2.47393258, 11.243583 ], [ 9.7117938, 0.66792769, 5.37993583 ], [ 1.48506941, 9.95733577, 9.73568545 ], [ 5.84903635, 6.62770043, 4.42011359 ], [ 4.41247679, 10.51985875, 6.0327227 ], [ 6.06831188, 2.64044299, 10.19028324 ], [ 5.1869827, 6.41260867, 9.68708711 ], [ 10.92303533, 5.99692019, 7.04897767 ], [ 7.34850279, 4.95096198, 1.21741941 ], [ 3.97424998, 1.01819141, 3.02782878 ], [ 8.31510248, 8.05554009, 8.24206483 ], [ 10.17862898, 5.97856088, 2.06417251 ], [ 2.50035864, 2.13829587, 6.00482119 ], [ 4.28094773, 9.64522091, 0.15991016 ], [ 0.73573403, 2.77659429, 3.09994885 ], [ 9.50105237, 10.3600833, 11.16661501 ], [ 2.85408944, 7.4567741, 6.84136613 ], [ 2.57254091, 1.2886244, 11.31578804 ], [ 2.89141204, 4.07777421, 8.60926159 ], [ 3.54291539, 4.13767604, 0.6445069 ], [ 7.17805218, 8.11264284, 0.49589593 ], [ 7.54461438, 11.07217414, 2.34133842 ], [ 3.37357598, 8.6111338, 3.71649759 ], [ 8.56071594, 3.78145059, 4.77337477 ], [ 1.0513393, 5.21533649, 8.42082702 ], [ 7.52883163, 7.64538031, 5.02614035 ], [ 5.96873827, 0.38976217, 6.75057916 ], [ 10.62403692, 10.13943304, 5.49519045 ], [ 3.69773597, 8.54237894, 1.6377035 ], [ 0.36091112, 4.86633306, 3.06353749 ], [ 10.27077596, 2.20167179, 4.17721243 ], [ 3.55250789, 6.16223738, 8.09582684 ], [ 9.64382975, 7.64730996, 6.70327794 ], [ 7.95875048, 9.90652058, 7.69985234 ], [ 1.21158809, 6.45573971, 5.83283237 ], [ 8.31981116, 8.75173863, 10.12923066 ], [ 9.44829971, 1.02737786, 7.3125803 ], [ 1.6423314, 8.67081776, 7.91909921 ], [ 3.76471129, 6.17487266, 11.12677306 ], [ 2.79003034, 0.05703749, 6.67589407 ], [ 9.95156042, 4.53496284, 0.40263242 ], [ 1.95972424, 3.77720121, 4.78113132 ], [ 2.14452871, 3.97027988, 10.49468471 ], [ 4.13809319, 2.16160348, 10.74877811 ], [ 8.99489685, 0.59175628, 1.12741021 ], [ 5.48547717, 3.93923702, 0.96502511 ], [ 8.59333213, 9.36264989, 1.38557658 ], [ 11.24777097, 9.68783951, 10.94514279 ], [ 2.85153349, 5.3344359, 2.11015508 ], [ 2.48127062, 8.54821559, 10.85352264 ], [ 6.65512655, 4.32285608, 5.31808271 ], [ 10.08324866, 7.40485043, 3.51255729 ], [ 8.50096796, 10.5572909, 4.02866638 ], [ 1.02037393, 0.7753699, 10.07294727 ], [ 3.2838729, 10.9601711, 10.23399536 ], [ 10.04833042, 6.2105135, 8.98646517 ], [ 9.89145692, 4.68741339, 6.03708639 ], [ 8.49312497, 6.75961855, 1.36545666 ], [ 6.09865095, 9.85553023, 1.17213656 ], [ 6.29921437, 5.86196348, 2.73619719 ], [ 5.27519198, 8.34853395, 3.80976846 ], [ 2.16070074, 9.06630418, 5.33206383 ], [ 9.48946371, 0.69434299, 9.87539592 ], [ 6.67232787, 6.1545343, 11.1107661 ], [ 4.40960826, 8.80932674, 6.982693 ], [ 0.25040993, 10.63457884, 8.29266601 ], [ 4.8378926, 4.30046877, 9.63878595 ], [ 1.99374745, 1.38629476, 3.9557853 ], [ 1.66416888, 2.55554341, 7.89312111 ], [ 0.46542068, 6.4370106, 0.4475772 ], [ 3.23238077, 0.00620361, 1.46014768 ], [ 5.98168704, 0.93377243, 2.75044342 ], [ 4.33896387, 1.95509759, 4.99449838 ], [ 6.73631366, 6.96300699, 8.46658017 ], [ 6.76630174, 0.68175574, 9.97500488 ], [ 3.7741922, 6.54737221, 4.89227399 ], [ 0.39130593, 0.98261333, 6.27624144 ], [ 1.80898287, 7.4302932, 3.00224133 ], [ 8.79799628, 4.56843849, 2.88395583 ], [ 10.73593674, 3.08238318, 9.67034147 ], [ 2.71977489, 2.53412852, 1.75843188 ], [ 7.74395466, 3.20926996, 11.26023937 ], [ 11.18748982, 2.26695086, 1.36615014 ], [ 3.97918525, 10.60065216, 4.01815494 ], [ 7.88585808, 2.05820795, 5.46024162 ], [ 5.43695372, 8.29038231, 10.59912074 ], [ 6.61730908, 2.55833943, 8.21388994 ], [ 3.98464632, 3.1810025, 7.09236044 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1743" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4937992089863049211274737
4937992089863049211274737551060991131255020342821424040874533550692580696055423419796802340185115115828946706393994574236008427020174607541456239845176918
2025-04-16T21:29:37
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.906373
[ [ -0.10767632, 0.11917091, -0.29291401 ], [ 0.24703724, -0.44276218, -0.76302191 ], [ -0.64131851, 0.38921719, 0.24545595 ], [ -0.07932914, 0.20995777, 0.92920788 ], [ 0.09704414, 0.42038927, -0.03985804 ], [ -1.0619199, -0.10920122, 0.40722251 ], [ 1.01147066, -0.02028036, 0.16059929 ], [ 0.57385231, 0.4163169, 0.33693904 ], [ -0.20898313, -1.0643579, -0.83832097 ], [ 0.31617086, 0.13020519, -0.2815829 ], [ 0.65483786, 0.07458552, 0.73466366 ], [ 1.19577068, 0.37065926, -0.65823082 ], [ 0.07072608, -0.32392844, -0.55059788 ], [ 0.05745039, -0.10790028, 0.48111196 ], [ 0.15089275, -0.68660321, 0.41938209 ], [ -0.00343218, -0.0290739, -1.91479909 ], [ -0.28651472, -0.26238945, 0.45987223 ], [ 0.11494537, -0.59719023, -0.46010224 ], [ -1.09462727, 0.51041813, 0.12664762 ], [ -0.97232385, -0.41029687, -0.83136215 ], [ 0.94047936, -1.24884454, 0.47590752 ], [ 0.10765088, -0.2199734, -0.8835909 ], [ -0.33475652, -0.48991411, -0.88858731 ], [ -0.48086836, -0.41080421, -0.59119258 ], [ -0.23135333, 0.1155324, -0.27250683 ], [ 0.04122819, 0.1195089, -0.35704445 ], [ -0.09084994, -1.56498478, -0.24478997 ], [ 1.01751495, -0.3417771, -0.89442766 ], [ -0.31880378, 0.01089498, -0.58132939 ], [ -0.25357586, 0.29524661, -0.54642764 ], [ -0.53057456, 0.38341781, -0.69887493 ], [ -0.50067576, -0.90287527, -0.64174411 ], [ -0.02682007, 0.17934378, 0.74841877 ], [ -0.23288908, -0.23504706, 0.42828038 ], [ 0.11751067, 0.91845297, -0.57960638 ], [ 0.67309146, 0.44934906, 0.19443117 ], [ -0.6599014, 0.01559461, 0.59186305 ], [ 0.07166743, 0.3416386, -0.31125475 ], [ -0.21645975, -0.23394625, 0.78290618 ], [ 0.84847533, 0.91286117, 0.20883421 ], [ -0.20788239, -0.07189893, 0.16386524 ], [ 0.38074814, -0.60079284, 0.43797517 ], [ -0.15446388, 0.00740399, 0.41948313 ], [ 0.00323184, -0.77497122, -0.34844268 ], [ -0.35044055, 0.20491637, 0.44110309 ], [ -0.07094105, -0.19261317, -0.1399333 ], [ -0.17990368, -0.43662221, 0.25190745 ], [ -0.38321015, 0.37200118, 0.18137045 ], [ 0.18611122, 0.94157792, -0.34612941 ], [ -0.80267417, 1.27380293, -0.59394122 ], [ -0.65375438, 1.08798449, -0.82322977 ], [ -0.09983608, -0.03985242, 0.19830981 ], [ -0.32797621, 0.16922538, -0.35915208 ], [ -0.92765617, 0.36503935, 0.82925814 ], [ 0.63764468, 0.81620727, -0.03675128 ], [ -0.35079142, 0.46164671, 0.19906028 ], [ -0.34835593, 0.30973854, 0.14938712 ], [ -0.1376275, -0.09802761, 0.26110889 ], [ 0.15453607, -0.17652548, 1.00292558 ], [ 0.40089002, -0.68119691, -0.89654855 ], [ -0.29866031, 0.21230548, -0.22213647 ], [ 0.29374322, -0.82576544, 0.0217072 ], [ -0.70664722, -0.32891204, -0.12638458 ], [ -0.28748497, 0.28025029, 1.02146192 ], [ 0.13662619, 0.11612096, -0.1999264 ], [ 1.71440209, -1.2909307, 0.88694762 ], [ -0.12092015, 0.3966538, 0.4902001 ], [ -0.17133233, -0.18018665, -0.10715099 ], [ -0.67484705, 0.31369203, -0.08880983 ], [ 0.03381704, -0.33931669, -0.74876331 ], [ -0.33666077, 0.06743188, 0.8855852 ], [ -0.25943699, -0.19276547, -0.83709006 ], [ -0.27515209, -0.55904295, 0.53771266 ], [ -0.09346943, 0.54157029, 0.84625229 ], [ -0.30807098, 0.44924599, -0.44014706 ], [ 0.21850021, -0.18300529, -0.47807954 ], [ 0.02780552, 1.30144649, -0.28929503 ], [ 0.16228397, -0.42826619, 0.00779339 ], [ 0.18727024, 1.72723688, 0.44588114 ], [ -0.20263926, -0.68882506, -0.14495851 ], [ 0.07298911, -0.84774299, -0.3518886 ], [ 1.22089382, 0.02128434, -0.11864526 ], [ 0.42930768, 0.1717405, 0.52847235 ], [ 0.76954084, -0.09543346, 0.29783453 ], [ -0.25290125, -0.16769206, 0.68058611 ], [ -0.07295678, -0.12144943, 0.55309825 ], [ 0.65993554, 0.45697659, 0.10026762 ], [ -0.02390028, -0.39950109, 0.43660607 ], [ 0.88754749, 0.26247461, 0.61155364 ], [ 0.69836838, 0.12823918, -0.15602077 ], [ 0.89987738, 0.53552767, 2.01384304 ], [ 0.35321068, 0.73768064, -0.3388899 ], [ 0.61651031, 0.00751308, -1.14140907 ], [ -0.33164832, -0.61733731, -0.36710909 ], [ -0.71726521, -0.5581201, 0.36522143 ], [ -1.03966815, 0.37211391, 0.77892296 ] ]
[ [ 0.029549267992913655, -0.0022301542748862963, 0.005397841235307583 ], [ -0.0022301542748862963, 0.021526455736683284, 0.006930691663978624 ], [ 0.005397841235307583, 0.006930691663978624, 0.029931353289910645 ] ]
true
null
null
null
null
null
2.322144
0.88926
null
CO_8975510226401414644237298
8975510226401414644237298282787221497560300324536248293629888723197037165818645481129342495644568116848181713844597790904904121637730693159585059395032979
6874697336234023276419565595265632205650648031685399044199708741039437235845729867924058424141739496305716317321791538219475659447758400243619833332999048
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.15390062, 1.59403035, 8.88898855 ], [ 1.04867198, 10.462301, 6.30527239 ], [ 1.91947035, 5.62606206, 4.07022997 ], [ 2.23400259, 6.99326766, 0.87395478 ], [ 10.76292906, 5.3107807, 10.31735174 ], [ 9.15431429, 8.63174361, 4.98769646 ], [ 7.5115058, 0.2361168, 7.77869627 ], [ 5.81255667, 2.50582028, 6.09163603 ], [ 9.63956214, 2.54511615, 0.25463008 ], [ 9.69205183, 0.68165434, 5.28532887 ], [ 1.41787973, 9.95459538, 9.64401352 ], [ 5.91067715, 6.35244876, 4.59141731 ], [ 4.46854855, 10.19033343, 6.0039708 ], [ 6.22497103, 2.88256955, 9.88087251 ], [ 5.19705694, 6.62244884, 9.50619553 ], [ 10.9205852, 5.93618371, 7.24836111 ], [ 7.26880767, 5.07228629, 1.20407751 ], [ 3.92053873, 0.95342943, 3.03989646 ], [ 8.3418102, 7.91732772, 8.16866565 ], [ 10.09614498, 6.17577857, 2.34567571 ], [ 2.42041461, 2.13759106, 5.85733876 ], [ 4.21042297, 9.48783599, 0.33182919 ], [ 0.49001057, 2.80851666, 3.28516164 ], [ 9.2552982, 10.62588805, 10.89373428 ], [ 2.71694159, 7.5514129, 6.9394728 ], [ 3.21141442, 1.09290244, 11.06113927 ], [ 3.09408706, 4.1536984, 8.63062391 ], [ 3.68544137, 4.09909008, 0.799902 ], [ 7.23509749, 8.26292288, 0.30889829 ], [ 7.48714783, 11.00292237, 2.33772826 ], [ 3.53500067, 8.40111779, 3.70624016 ], [ 8.58063703, 3.92091612, 4.90510347 ], [ 0.86184496, 5.24983168, 8.69590433 ], [ 7.66412233, 7.25217532, 4.87659673 ], [ 5.76397884, 0.1941944, 6.69485589 ], [ 10.56777731, 10.071343, 5.45129807 ], [ 3.95396113, 8.00333079, 1.69176234 ], [ 0.05611357, 4.8686836, 3.30668235 ], [ 10.01787828, 2.4348948, 4.08324015 ], [ 3.43052748, 6.05428635, 8.13087956 ], [ 9.85143392, 7.64385807, 6.72367884 ], [ 7.92320855, 9.60219977, 7.10374528 ], [ 1.18047386, 6.35664873, 5.96176516 ], [ 8.41406577, 8.76316493, 10.01784441 ], [ 9.41583262, 0.7708255, 7.19732364 ], [ 1.50493431, 8.71350989, 8.0037816 ], [ 3.42972615, 5.89871632, 10.99920299 ], [ 2.90518061, 0.09112641, 6.37623096 ], [ 9.55434409, 4.65793231, 0.62495594 ], [ 1.87108138, 3.73160442, 4.87401438 ], [ 2.97704611, 3.13742588, 10.44840508 ], [ 5.04993569, 1.45110092, 10.35819274 ], [ 8.80865682, 0.75870651, 1.20826661 ], [ 5.62713588, 3.93489758, 0.63449803 ], [ 8.53988452, 9.5540144, 1.18359731 ], [ 11.02779402, 9.74183014, 10.5220483 ], [ 2.71232854, 5.0032397, 2.25186307 ], [ 2.30631255, 8.53329706, 10.96934419 ], [ 6.5045413, 4.36402381, 5.18079133 ], [ 10.13852792, 7.64670655, 3.66321041 ], [ 8.46767517, 10.58317712, 4.11762262 ], [ 1.33062735, 0.91309407, 10.26496832 ], [ 3.4200089, 10.63329293, 10.07863935 ], [ 9.69482123, 6.22930798, 8.88376631 ], [ 9.77971877, 4.62706654, 6.30508681 ], [ 8.23008406, 6.9569697, 1.42541343 ], [ 6.09275777, 9.73366652, 1.25239691 ], [ 6.05160703, 5.87866324, 2.74055657 ], [ 5.29643568, 8.38645146, 4.67713046 ], [ 2.35039028, 8.99477846, 5.46909645 ], [ 9.95636845, 1.06585846, 10.11014196 ], [ 6.60191335, 6.27843405, 11.03326688 ], [ 4.30855648, 8.73146768, 7.26591365 ], [ 0.50834439, 11.04120164, 8.08281224 ], [ 5.09187497, 4.44554753, 9.33593481 ], [ 1.99983199, 1.51039912, 3.74877866 ], [ 1.7120939, 2.45896443, 7.84565641 ], [ 0.19123557, 6.4562458, 0.61589706 ], [ 3.38025237, 10.9636248, 1.34660088 ], [ 5.98007417, 0.92995913, 2.77548592 ], [ 4.31615408, 2.07452375, 4.80378997 ], [ 6.5525923, 6.987897, 8.16150447 ], [ 7.63189758, 11.17195384, 9.63058086 ], [ 3.61675981, 6.51121361, 4.79036536 ], [ 0.44913638, 1.02392382, 5.60651813 ], [ 1.78848771, 7.37597661, 2.90642245 ], [ 8.5453414, 4.73991374, 3.0485605 ], [ 10.73251601, 3.3949553, 9.87762173 ], [ 3.24278357, 2.20416169, 1.47805959 ], [ 7.72310409, 3.15269324, 11.15869962 ], [ 11.24055937, 2.42596213, 1.37675199 ], [ 3.85016182, 10.40495217, 3.97227003 ], [ 7.79453113, 2.08666246, 5.54012515 ], [ 5.4448102, 8.43863322, 10.4135095 ], [ 6.86006907, 2.365365, 7.99416893 ], [ 4.11561208, 3.20117386, 7.03980084 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5588" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1003413458977396528902145
10034134589773965289021456840173192395081399724826928834032610031313515147120361081340867308393897519017905137429852004966455106730295170025436911729465873
2025-04-16T16:57:33
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.658799
[ [ 0.17247174, -0.75873498, -1.19300574 ], [ 0.35787554, 0.91230477, 0.14293836 ], [ 0.04810779, 0.8017523, 0.43458869 ], [ 2.07487893, 0.35362308, -0.67754215 ], [ 1.17266775, 0.26986641, -1.42302597 ], [ -0.49301537, -1.00857044, 1.50372104 ], [ 0.42319249, 0.45691157, 1.24000935 ], [ -0.34174311, 0.06268359, -0.37581356 ], [ -0.43463118, -1.37538763, 0.26578094 ], [ 1.29387977, 0.09842407, 0.16888538 ], [ -0.56835506, -0.90836971, 1.2180703 ], [ -0.15507947, -0.87435444, 0.30955066 ], [ -0.0402631, 1.11041958, -0.49804909 ], [ 0.46227634, 1.45452727, -0.27101222 ], [ 0.9962652, -0.31714276, -0.31662862 ], [ -0.71966248, -1.49838368, -0.10781253 ], [ -1.53352469, 0.38154886, -1.15309471 ], [ 0.01584189, 0.37158328, -0.07116653 ], [ -0.21537274, -0.344333, -0.20339366 ], [ 0.01053446, -0.02002166, -0.0003624 ], [ 0.26039381, -1.28826475, 1.02232121 ], [ 0.73061104, -0.7072327, 0.2399189 ], [ 0.43579232, -0.68999028, -1.0714225 ], [ -0.66673601, 1.47382247, 0.07984604 ], [ -0.35941907, -0.56844011, -0.45855323 ], [ -0.69752567, 1.03911652, -0.1449802 ], [ -0.51641755, -0.0094354, -0.91706928 ], [ 0.26336063, -0.036992, 0.71581797 ], [ -1.02885789, 0.37087285, -0.77490694 ], [ -0.4909501, 1.58724237, -1.47896212 ], [ 0.57326894, -0.27961992, 0.44153081 ], [ -0.21019087, 1.99997666, 1.63463118 ], [ -0.81201836, 0.48590318, -0.28709148 ], [ -0.25392149, 0.49033051, -0.66843096 ], [ -0.38619301, -0.358082, -0.25708862 ], [ -0.27647501, 0.33199602, 0.08097378 ], [ -0.3763438, -0.46391479, -1.05890753 ], [ 0.09916094, -0.86339462, 0.05221817 ], [ -0.98351362, -0.08023806, 0.63884297 ], [ 0.219203, 0.79837531, -0.10171064 ], [ 0.38400563, 1.22730656, 0.09205624 ], [ -0.12681404, -0.8772223, 0.10352985 ], [ 0.05197954, 0.5301901, -0.14106456 ], [ -0.31862626, -0.00023234, 0.46140988 ], [ 0.32043542, -0.23012377, -0.90913486 ], [ -0.02895323, 0.23124026, -0.01488582 ], [ -0.69420528, 0.29759282, -0.09519275 ], [ 0.39938959, -1.42380168, 0.16746225 ], [ -0.37397906, 0.60516292, 0.4404373 ], [ 0.01804828, 0.92925009, -0.91326681 ], [ 0.17389716, -0.46841418, 1.2678948 ], [ 0.63400783, 0.26094718, -0.15968817 ], [ 0.18482297, -0.33081308, 0.18460865 ], [ -0.521313, -0.00442602, 0.07979416 ], [ 0.41199427, -0.66064207, 0.12700893 ], [ -0.06564982, -0.09293639, -0.85503756 ], [ -0.13516275, -0.3028648, 0.4118163 ], [ 0.01359607, 1.01340695, 0.57185874 ], [ -0.2921005, -0.51059624, 0.1058631 ], [ -0.26832459, -0.18370387, -0.36796001 ], [ 0.65278156, -0.46002364, 0.41137522 ], [ 0.35447577, 0.02133028, 0.20715283 ], [ 0.62399468, -0.37253896, -0.93098855 ], [ 0.88615556, -0.18321226, 0.48961669 ], [ 0.72002145, 0.16964535, -0.18056646 ], [ 0.300412, 0.16086208, 0.00712673 ], [ -0.10372164, -0.99582579, 0.1842557 ], [ 0.42889954, -0.87450737, -0.01816696 ], [ -0.36383994, 1.05974647, 0.16999076 ], [ -0.99975005, 0.66791788, 0.06455156 ], [ 0.27082374, -0.39552188, 0.02806168 ], [ 0.55660226, 0.36070121, 0.02883586 ], [ 0.97700281, -0.8088065, 0.70320379 ], [ 0.00393484, 0.09090627, 0.20060203 ], [ -0.4858079, -0.22364496, 0.09390673 ], [ -1.01816074, 0.78107396, -0.68756542 ], [ 0.20068094, 0.08157544, 0.47822432 ], [ -1.21708304, -0.23931116, 0.26367889 ], [ 0.49111573, 0.17428627, -0.45273423 ], [ 0.09905999, -0.41586545, 0.07730028 ], [ 0.68570751, 0.14634987, 0.14113904 ], [ 0.24965365, -0.12016787, 0.00375347 ], [ -0.47976398, -0.81130941, -0.1333954 ], [ 0.29104121, 0.1177172, -0.43677435 ], [ -0.52654318, -0.18359801, -0.31707767 ], [ -0.88256301, -0.77870134, -0.06613894 ], [ 0.90205254, -0.02430235, -0.68416716 ], [ -0.01508361, 0.42940916, -0.23977915 ], [ -0.01264162, -0.10459746, 0.64420761 ], [ -0.21431092, 0.6977609, 0.41159117 ], [ -0.70375671, 0.48374838, 0.87360462 ], [ 0.55120163, 0.3872802, 1.03590048 ], [ 0.21775573, -1.95855359, 0.02962544 ], [ 0.10842685, 0.58961459, 0.63023263 ], [ -0.18058128, 0.22576899, 0.31097296 ], [ -0.14365762, -0.02435784, -0.55839484 ] ]
[ [ 0.04438194407336593, 0.003798356742318032, 0.003982131531050737 ], [ 0.003798356742318032, 0.03719035532440095, 0.006454877624438246 ], [ 0.003982131531050737, 0.006454877624438246, 0.03337495701522597 ] ]
true
null
null
null
null
null
2.591545
0.990476
null
CO_8144877946433277476910433
8144877946433277476910433614811108498073696838948894542278284199758178522923944470756843884318353443933384525568372120677595003427515599490932187145446323
9604889172627666378721691804539682413879955086056112269843676460047908348006882008879867944090957522190152008232494432363332978297078418261636594587921910
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.30029624, 1.5026088, 8.35651052 ], [ 1.109131, 10.22962193, 6.2932582 ], [ 2.04940399, 5.62176623, 3.95787799 ], [ 2.04127639, 7.20597296, 0.81410756 ], [ 11.07448458, 5.08520696, 10.19196703 ], [ 9.29023525, 8.63297219, 4.59463762 ], [ 7.84925978, 0.41493994, 8.11574011 ], [ 5.72411196, 2.62444238, 6.7124542 ], [ 9.75937452, 2.31347713, 0.02454831 ], [ 9.84115269, 0.77208229, 5.1035094 ], [ 1.34155289, 9.83820803, 9.57255101 ], [ 5.87994393, 6.60219614, 4.47219633 ], [ 4.5905779, 10.75452955, 5.96476647 ], [ 5.81622416, 2.34093758, 10.55991222 ], [ 5.02131498, 6.53822768, 9.85644328 ], [ 10.8236601, 6.08309366, 6.91992875 ], [ 7.29198, 4.6590545, 1.38387567 ], [ 4.15755691, 1.14334012, 3.09184358 ], [ 8.34504229, 7.87869406, 8.35096833 ], [ 10.23365287, 5.84321251, 2.12656118 ], [ 2.44669724, 2.16372165, 5.97006451 ], [ 4.58327193, 10.1568154, 0.21300882 ], [ 1.08283409, 2.68095871, 3.05858591 ], [ 9.50291903, 10.20666588, 11.22211678 ], [ 2.98976999, 7.54188497, 6.67473857 ], [ 2.23178495, 1.08879797, 0.20845626 ], [ 2.73417611, 4.30712828, 8.70385031 ], [ 3.52325759, 4.2040356, 0.46371332 ], [ 7.25676368, 8.0054586, 0.59762204 ], [ 7.58401028, 11.01839922, 2.41811358 ], [ 3.47886649, 8.71662212, 3.34425091 ], [ 8.24200059, 4.05969519, 4.66981656 ], [ 0.79355405, 5.20239236, 8.34789292 ], [ 7.52433538, 7.62044544, 4.90693568 ], [ 6.21649856, 0.47943364, 6.74440398 ], [ 10.73706256, 10.01012944, 5.20429958 ], [ 3.30656407, 8.92401771, 1.41076953 ], [ 0.3059756, 4.80216169, 3.14688231 ], [ 10.92411413, 1.60105626, 3.65771943 ], [ 3.50433045, 6.16611174, 8.20609407 ], [ 9.56391495, 7.61420161, 6.50790255 ], [ 8.11369637, 9.8532283, 7.86390832 ], [ 1.22811542, 6.37471268, 5.86421138 ], [ 8.48576869, 8.58107684, 10.34100626 ], [ 9.38597449, 1.21247826, 7.22864679 ], [ 1.83458901, 8.83152235, 7.7233803 ], [ 3.70405219, 6.27735071, 0.0782344 ], [ 2.87364141, 0.19054062, 6.6470138 ], [ 10.08027613, 4.24908654, 0.45547821 ], [ 1.96497447, 3.67488517, 4.78223018 ], [ 1.77308224, 4.4940277, 10.47453193 ], [ 3.50503379, 2.32415081, 10.63764314 ], [ 8.95371563, 0.57424623, 1.15825457 ], [ 5.49404095, 3.63292176, 0.91729031 ], [ 8.62998005, 9.34846937, 1.526016 ], [ 0.04423, 9.89638176, 11.2488654 ], [ 2.72184786, 5.21004717, 2.07542627 ], [ 1.73044619, 7.95045057, 10.30558136 ], [ 6.54572342, 4.23950196, 5.81126 ], [ 10.22571188, 7.37928507, 3.46080004 ], [ 8.4403032, 10.67062834, 4.18534014 ], [ 0.94775774, 0.76763238, 9.8913911 ], [ 2.88751422, 10.6811698, 10.5333408 ], [ 9.74501533, 6.32585989, 8.82514789 ], [ 9.58347293, 4.82891065, 5.93586637 ], [ 8.39009459, 6.49591758, 1.38849405 ], [ 6.24321749, 9.8417603, 1.41871325 ], [ 6.4753822, 5.25644735, 3.20233299 ], [ 5.15568663, 7.63379811, 3.05069952 ], [ 2.38012355, 8.96385989, 5.15171449 ], [ 9.0591089, 0.53237697, 9.89356943 ], [ 6.42110119, 6.07682581, 0.02242447 ], [ 4.51193133, 8.89628308, 6.44108675 ], [ 0.12028528, 10.60736197, 8.05922128 ], [ 4.63331376, 4.44171927, 9.83431044 ], [ 2.30774574, 1.22569644, 4.07098395 ], [ 1.48264568, 2.74903878, 7.75058006 ], [ 0.21327586, 6.34558826, 0.56521828 ], [ 3.45994829, 0.08480939, 1.543466 ], [ 6.15309737, 1.08238238, 2.74013047 ], [ 4.4764184, 1.77952025, 5.2105817 ], [ 6.59674526, 7.07467864, 8.53378208 ], [ 5.72824328, 0.47596487, 10.89970223 ], [ 3.80445796, 6.36080271, 5.08890221 ], [ 0.48868297, 1.02577768, 6.18794605 ], [ 1.95169227, 7.4750609, 2.96026353 ], [ 8.80616001, 4.34280651, 2.77611981 ], [ 10.5453593, 2.99719107, 9.6171635 ], [ 2.89253072, 2.56664524, 1.82612119 ], [ 7.76619955, 2.88882097, 11.31608646 ], [ 0.48891013, 1.92418582, 0.95225659 ], [ 4.29647408, 10.54282601, 3.92647711 ], [ 8.43933634, 2.23127976, 4.90732077 ], [ 5.37623141, 8.44103294, 10.63546526 ], [ 6.56819683, 2.17295433, 8.5923528 ], [ 3.96158354, 3.17132355, 7.38581202 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_306" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1003493221949300418623047
10034932219493004186230476392902037284077404981075856604211787774434433663176268755219849141913476789904414210252649518955670635763062634583267001862343980
2025-04-16T16:23:19
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.47137
[ [ 0.52550859, -0.86379304, 0.83142385 ], [ -0.55321587, 1.15840005, 0.14764777 ], [ 0.91794507, 1.79289096, -0.09015277 ], [ 0.17996273, 0.7210937, 0.78209345 ], [ -0.341753, -0.94194427, -1.13553785 ], [ 0.02695681, -0.66488341, -0.81461725 ], [ 0.1280541, -1.15462338, -0.52699388 ], [ 1.06108602, -0.12623115, -1.16506806 ], [ -2.39401446, 1.11881818, -1.17282603 ], [ -0.98921253, -0.49124039, 0.7941712 ], [ -0.59584369, 0.18166461, -0.61797945 ], [ -0.07137967, -0.14507016, 0.51512087 ], [ 2.3721131, -0.30932126, 1.82828158 ], [ 0.34880261, -0.74528123, 1.57650872 ], [ 1.15161665, 1.28520251, 0.04468706 ], [ -0.77793608, 0.47457917, -0.75954396 ], [ 0.76411044, 0.24497075, -0.07931397 ], [ 0.05894629, 0.24999801, 0.06750501 ], [ 1.41193794, -1.24679115, 0.13071928 ], [ -1.22418523, 0.11750222, 0.43240258 ], [ -0.01413439, -0.39781137, -0.08487497 ], [ -0.35863968, 0.07473828, -0.74939276 ], [ 0.53135444, 0.50137729, 0.28876969 ], [ -0.89417677, 0.59832151, -1.54050697 ], [ 0.38876003, -1.56207915, -0.91804323 ], [ -0.16788604, 0.77098774, -0.60245182 ], [ -1.08805461, 0.65760571, 0.83640181 ], [ -0.72011149, -0.19047417, 0.17151905 ], [ -0.3438248, -0.88577472, 0.03605849 ], [ -0.90844952, 0.50969943, -1.04968543 ], [ -0.92894029, -2.3796008, 0.38231491 ], [ 0.17578556, 1.20318015, 0.35243616 ], [ -0.13770174, -0.74151925, 0.25441084 ], [ 0.09940253, 0.01086086, -0.03866668 ], [ -0.13215005, 0.01701086, -0.16832524 ], [ 0.02808851, -0.69926903, 0.36952562 ], [ -0.14997985, -0.38296058, -0.488274 ], [ 1.11742359, -0.81769804, 0.40324178 ], [ -0.14237084, 1.04290827, -0.97483633 ], [ 0.33073628, 0.17564327, -0.44648477 ], [ -0.38699255, 0.35613341, 1.08215631 ], [ 0.07819172, 1.46046212, -0.33162617 ], [ -0.35741266, 0.1981584, 0.65102525 ], [ 0.19707256, -0.09693752, -0.07318519 ], [ -0.53885206, 0.17610092, 0.88175577 ], [ -0.18209602, 0.7584652, 0.23875237 ], [ 0.36323707, -0.18745655, -0.18206658 ], [ -1.57164934, 1.02467241, 0.50898192 ], [ 0.59115074, -0.47112445, 0.00761424 ], [ -0.46541163, -0.83321999, -0.23472695 ], [ 0.05313662, 1.29828042, -0.8042991 ], [ -0.30335454, 0.62321762, -0.31361437 ], [ 1.07756131, 0.93710934, -0.60757471 ], [ 0.10431364, -0.05525794, -0.24588991 ], [ -0.14376914, -1.26062702, 1.77109269 ], [ 0.07577515, -0.32236619, 0.63301231 ], [ -0.53078704, -0.90698497, -0.31056898 ], [ -0.07412614, -0.33971954, 0.23549699 ], [ -0.68993266, -0.32245189, 0.4854917 ], [ -0.43392278, 0.76187795, 0.56219422 ], [ 0.9302625, -0.32034077, 0.31920348 ], [ 0.09827554, -0.31413763, -0.15168456 ], [ 1.03528902, 0.24170043, 1.01391629 ], [ 0.15610665, 0.47017054, -0.63400283 ], [ 0.51571466, -0.03756176, -0.24280265 ], [ -0.91283982, 0.544966, -0.15430518 ], [ 0.08898781, -0.1240248, 0.33975357 ], [ 0.74395955, -0.11871091, -0.70795295 ], [ -0.36408725, 0.6188032, -0.12819276 ], [ 0.66465938, -0.49670607, -0.39504013 ], [ -0.11255368, -0.79361754, 0.25480045 ], [ 0.08000622, 0.66973326, 0.45746129 ], [ -0.05479984, -0.05315922, 0.03914127 ], [ 0.27640136, 0.34960596, -0.35772618 ], [ 0.60558502, -1.36875176, -0.19646413 ], [ 0.35686747, -0.17594743, -0.18298898 ], [ 0.919565, 0.35425491, -0.14239163 ], [ -0.050524, -0.10708568, 0.88001104 ], [ -0.11067913, -0.31457346, -0.27248631 ], [ -0.48053688, -0.19574002, -0.17065142 ], [ -0.17186149, -0.56694356, -0.48671361 ], [ -0.97123279, -0.61267684, 0.82153974 ], [ 0.24839769, 0.4615639, -0.99233051 ], [ -0.33686676, 0.06941487, -0.14210031 ], [ 0.5777722, 0.2902049, 0.49639963 ], [ 0.15037861, 0.0225662, -0.21228641 ], [ -0.65009202, 0.17173404, -0.4108463 ], [ 1.04277426, 0.6742242, -0.12947671 ], [ 0.16819204, 0.18916287, 0.25486219 ], [ -0.60952855, -0.19132934, -1.08856106 ], [ 0.75911323, -0.16315684, 0.76547805 ], [ -0.09840755, 1.2399907, -1.49211594 ], [ -0.52882101, -0.96937454, -0.17122662 ], [ 0.45731105, -0.56522613, -0.07626963 ], [ 0.03097949, 0.71863513, 1.97526463 ], [ 0.03020304, -0.51591403, 0.56495034 ] ]
[ [ 0.028077405191156816, -0.002545075690821115, 0.005925506549496144 ], [ -0.002545075690821115, 0.01436162586651071, 0.0035617194233870573 ], [ 0.005925506549496144, 0.0035617194233870573, 0.024313166091856634 ] ]
true
null
null
null
null
null
3.010849
1.061352
null
CO_9941470713974893434488836
9941470713974893434488836907081281813716413294030212132540082184746207356907135236646836589674850550229408138678350182452247747801882133137507301784731176
11273671475393514821392104394715704751086484414310390574687294094891762665301118207777134188817164658172201355590775664131107059350589109428971573229352188
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.2877073, 1.60124523, 8.74780705 ], [ 1.09475504, 10.30984218, 6.44178669 ], [ 1.9160537, 5.64353347, 4.14483427 ], [ 2.2626454, 7.03266402, 1.02282486 ], [ 10.81247726, 5.33397332, 10.27505853 ], [ 9.2738687, 8.52402552, 4.89667451 ], [ 7.54610625, 0.28816532, 7.85221169 ], [ 5.76737499, 2.65053706, 6.15007895 ], [ 9.72787644, 2.43324691, 0.31622783 ], [ 9.87978204, 0.5673377, 5.25707591 ], [ 1.40884181, 10.00300927, 9.7862004 ], [ 5.92733227, 6.53717607, 4.55106258 ], [ 4.47970193, 10.29960094, 5.9037301 ], [ 6.28594067, 2.94553138, 9.87481947 ], [ 5.0912097, 6.41769813, 9.5495433 ], [ 10.9193505, 5.85001273, 7.17328992 ], [ 7.28876852, 4.98928475, 1.30373349 ], [ 4.00029299, 1.03525757, 2.98744585 ], [ 8.14961388, 7.90058434, 8.11375234 ], [ 10.26122809, 6.09009034, 2.05128288 ], [ 2.39502191, 2.09610326, 5.83851222 ], [ 4.2462648, 9.5483605, 0.29276501 ], [ 0.47515299, 2.82174244, 3.30491641 ], [ 9.2133954, 10.57726332, 10.91955602 ], [ 2.75442677, 7.64486549, 7.0481676 ], [ 3.18732666, 1.16432608, 11.04121456 ], [ 2.88659619, 4.08165446, 8.5579121 ], [ 3.77068389, 4.2059282, 0.7694169 ], [ 7.24128626, 8.14739884, 0.28790078 ], [ 7.49944345, 10.87856978, 2.40910319 ], [ 3.42299854, 8.62971302, 3.71355417 ], [ 8.55686026, 3.8226181, 4.8281092 ], [ 0.91816722, 5.3320201, 8.71439665 ], [ 7.60409169, 7.49007233, 5.01159241 ], [ 5.85274157, 0.31111231, 6.58581576 ], [ 10.73196811, 10.04588913, 5.30929393 ], [ 3.8412253, 8.29395372, 1.8210715 ], [ 0.15787934, 4.89982843, 3.12482175 ], [ 10.16792856, 2.29203425, 4.3207217 ], [ 3.43201154, 6.09927453, 8.27191049 ], [ 9.88014482, 7.5012461, 6.54815327 ], [ 7.85763537, 9.60172438, 7.29910515 ], [ 1.22565396, 6.30550465, 5.98937562 ], [ 8.2521717, 8.64295828, 9.98570428 ], [ 9.42914337, 0.85139232, 7.16003707 ], [ 1.48894548, 8.69032374, 8.08520074 ], [ 3.43570543, 6.00564814, 11.06889865 ], [ 2.9434992, 0.05476003, 6.46708637 ], [ 9.65070475, 4.72949622, 0.52148508 ], [ 1.80219193, 3.81425519, 4.91312762 ], [ 2.81691911, 3.12872014, 10.41709881 ], [ 5.13495434, 1.55118652, 10.49645473 ], [ 8.65465684, 0.6873249, 1.27169318 ], [ 5.59261485, 3.92912256, 1.19147984 ], [ 8.52796062, 9.54758431, 1.06848283 ], [ 10.95948612, 9.80279253, 10.56064445 ], [ 2.95082568, 5.33099727, 2.24377513 ], [ 2.2899418, 8.68467403, 11.14762045 ], [ 6.62711571, 4.56117557, 5.26134704 ], [ 10.13163887, 7.45586864, 3.48347795 ], [ 8.43317068, 10.56876423, 4.16089584 ], [ 1.29242365, 0.91577929, 10.18351745 ], [ 3.33218573, 10.68533092, 10.00205305 ], [ 9.68767364, 6.22009377, 8.94977805 ], [ 9.70465505, 4.57211572, 6.28879662 ], [ 8.46369521, 6.80639192, 1.28803809 ], [ 6.10985191, 9.69431763, 1.20683773 ], [ 6.09271982, 6.10030892, 2.72499532 ], [ 5.20401033, 8.56491693, 4.6353592 ], [ 2.20713354, 8.94236546, 5.47657498 ], [ 9.93803588, 1.06113891, 10.21767401 ], [ 6.61395451, 5.96085268, 10.90572513 ], [ 4.26787932, 8.85712328, 7.25309007 ], [ 0.35224594, 10.95604658, 8.20412772 ], [ 4.90323873, 4.37922943, 9.49050388 ], [ 1.973698, 1.56410731, 3.77005646 ], [ 1.39713295, 2.67197925, 7.74500864 ], [ 0.35137402, 6.46724861, 0.43215814 ], [ 3.5951385, 11.21834472, 1.31711335 ], [ 5.99548111, 0.75889424, 2.89634119 ], [ 4.3279145, 2.05283389, 4.87751261 ], [ 6.50871896, 6.92726713, 8.07818333 ], [ 7.58979674, 11.21096737, 9.75063819 ], [ 3.73274893, 6.52310307, 4.83705739 ], [ 0.511932, 0.88836959, 5.7666048 ], [ 1.70733425, 7.44422084, 3.03975019 ], [ 8.7422286, 4.58670331, 2.96999256 ], [ 10.51285708, 3.31369897, 9.84845652 ], [ 3.29296271, 2.34804427, 1.50523703 ], [ 7.75663922, 3.18056269, 0.02632263 ], [ 11.26273742, 2.44715473, 1.48089141 ], [ 3.68779259, 10.56333046, 4.05691537 ], [ 7.68429199, 2.19597042, 5.41653719 ], [ 5.29778061, 8.24826935, 10.49960117 ], [ 6.69890213, 2.28827987, 7.94812937 ], [ 3.89439556, 3.35021037, 6.97765712 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5919" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1003847887647039627532156
10038478876470396275321569816301982164981974168136326320216055736526086842777042629502283862403364064615284084490298325296660037729840083249175454325490960
2025-04-16T17:54:22
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.468355
[ [ 0.14617039, 0.38308212, 0.59327917 ], [ -1.00018818, -0.32804497, -1.79056154 ], [ -0.11666397, 1.19396795, 0.27014617 ], [ -0.69952089, -0.54227409, 1.13145214 ], [ 0.44894872, 0.2433547, -0.52182152 ], [ -0.04967194, -0.22242067, 0.03249696 ], [ 0.68571348, 0.03462278, 1.23260558 ], [ 1.43132326, -0.22771332, 0.84394177 ], [ -0.59209074, -0.74057087, -1.43977459 ], [ 0.25599236, 0.89633304, -0.41213024 ], [ -0.64617076, 0.1028635, 0.37180946 ], [ -0.47226932, 0.17828322, 0.62378233 ], [ 0.29791738, -0.12195935, 0.79106671 ], [ -0.52545568, -0.37004296, -0.62482312 ], [ -0.77448474, 0.38788986, 0.6362683 ], [ 0.21843937, -0.3684246, 0.09318592 ], [ -0.74493785, 0.16291405, -0.53223031 ], [ 0.37075712, 0.35492326, -1.60678014 ], [ 0.75610277, -2.0101233, 0.50186053 ], [ -0.53615867, 1.31702545, -0.58300582 ], [ -1.14527219, 1.15591639, -0.86785564 ], [ 2.03205187, 0.215594, 0.14044161 ], [ 0.4513507, -0.28386152, 0.04200129 ], [ 0.27938804, -0.10624834, -0.18630011 ], [ 0.73137427, -0.71170737, -0.53772122 ], [ -0.09825969, -0.06354947, -0.4246619 ], [ -0.75898477, 0.50540053, 0.62334555 ], [ -0.48384236, -0.80952998, -0.39502268 ], [ 0.02600674, 0.26076001, -0.2383789 ], [ -1.23453349, 0.36955396, -0.88078604 ], [ 0.29096789, -1.63040323, -0.5442037 ], [ -0.18063811, -0.75629818, -0.34904781 ], [ -0.04189843, -0.25879144, 0.26465129 ], [ -0.15419517, -0.02426458, -0.05727017 ], [ -0.93818539, -0.60932241, -0.41662693 ], [ 0.46750938, 1.04224622, -0.01067074 ], [ -0.79136434, -1.00665888, 0.81549313 ], [ 0.4140231, -0.64540947, 0.37588144 ], [ -0.34503853, -0.3270214, 0.70092107 ], [ -0.12969443, 0.27159384, 0.41285974 ], [ 0.23167822, -0.13339934, 0.4483815 ], [ -0.7901617, 1.53972314, -0.62182739 ], [ -0.23389343, -0.22269383, 0.57110354 ], [ -0.23237712, 0.52972858, 0.07384713 ], [ -0.0376061, 0.54538299, -1.20420341 ], [ -0.77715837, 0.89611588, 0.32126741 ], [ 0.52284795, 0.28801365, 0.29738723 ], [ 0.82142821, 0.22887771, 0.59421942 ], [ 0.32449105, 0.19829808, 0.39862664 ], [ -0.23509079, -0.85177785, -0.09529489 ], [ 1.06989127, -0.10977436, 0.65936313 ], [ -0.61468855, 0.12705506, -0.03904262 ], [ -0.2825341, -0.47461502, 0.49036848 ], [ 0.77293888, 0.8813755, 0.01490479 ], [ 0.59760921, 0.01486883, -0.23114762 ], [ -0.99648795, 0.52373363, 0.32783467 ], [ 1.00804656, -0.81181797, -1.04122574 ], [ 0.00166431, 0.73432502, -0.66603804 ], [ -0.39435622, -0.48685165, -0.35214458 ], [ 0.04870705, -0.30270859, -0.14657428 ], [ 0.3274157, -0.07082799, 0.48670577 ], [ 0.80932118, -0.65660932, 0.42687067 ], [ 0.03088399, -0.60044746, -0.55435572 ], [ 1.00325805, -0.07907394, 0.63758014 ], [ 0.09040053, 0.27208386, 0.15093323 ], [ 0.42747173, -0.76706925, 1.21034923 ], [ 0.04213442, 0.40453273, -0.30046843 ], [ 0.1034399, -0.35232229, -0.75406315 ], [ -0.42219216, 0.1335195, 0.11011012 ], [ -0.6323618, 0.25409689, 0.96195449 ], [ 0.06105559, -0.21536463, 0.6025015 ], [ -0.58752111, -1.33684416, -0.058832 ], [ -0.1566673, -0.08337768, 0.11659734 ], [ -0.07215213, 0.58690533, 0.15025376 ], [ 0.3485796, -0.58652861, -0.10686164 ], [ -0.35249393, 0.52330686, 0.10913227 ], [ 0.01520772, 0.23334368, -0.15826292 ], [ -0.44897473, 0.0813213, 0.41268781 ], [ 0.26144142, 0.25634987, 0.37731438 ], [ 0.28560268, -0.37139681, -0.18432172 ], [ -0.19322809, -0.17835452, -0.20216261 ], [ 0.29868571, -0.1749211, -0.6944762 ], [ -0.2294376, 0.16091236, -0.61278635 ], [ 0.00135629, -0.21200299, -0.1174403 ], [ -0.59375204, -0.9447291, 0.5423676 ], [ -0.0206452, 0.48512339, -0.69307188 ], [ -0.21965115, -0.13141639, -0.23760621 ], [ 0.80931563, 0.50931411, -0.39044776 ], [ -0.35584726, 0.68465468, -0.07829579 ], [ 0.59832399, 0.32940811, 1.14444864 ], [ 0.65757557, 0.47106548, 0.35327311 ], [ -0.01603085, 0.73268662, -0.13758379 ], [ 0.44853038, 0.65403294, 0.44990839 ], [ -0.26575592, 0.19084808, -0.2280555 ], [ -0.59167019, 0.70096954, 0.21514518 ], [ 0.81596953, -0.87319349, -0.78852268 ] ]
[ [ 0.030632560738212467, -0.004185171118432538, -0.00025077414985582593 ], [ -0.004185171118432538, 0.02773889469052974, 0.006731860457815513 ], [ -0.00025077414985582593, 0.006731860457815513, 0.02801417658159851 ] ]
true
null
null
null
null
null
2.205482
0.930174
null
CO_1139472518617543795016927
11394725186175437950169270336932999888240643144596773798282184321068338996029865519647254532411370845635721623873346850519096410616449296321138586892314607
1222947161441073568140082797779359860352543110329373641902309339476274178145577569097405470710071168835129185867732092104570324984057973367716648918321691
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.23570647, 1.45511204, 8.54618556 ], [ 1.09953124, 10.24786874, 6.52644449 ], [ 2.03731683, 5.55664069, 4.08466722 ], [ 2.2501642, 7.02065526, 0.90447104 ], [ 10.61517664, 5.25426301, 10.11572153 ], [ 9.24803313, 8.60985594, 4.74763709 ], [ 7.48583009, 0.4596263, 7.94928816 ], [ 5.72853196, 2.69103102, 6.21519204 ], [ 9.73113346, 2.40796026, 0.22280367 ], [ 9.70128961, 0.6214516, 5.46641384 ], [ 1.44559827, 9.98057234, 9.72888772 ], [ 6.07602606, 6.52922148, 4.39031336 ], [ 4.49905756, 10.6561852, 5.9093934 ], [ 6.23084721, 2.6168918, 10.09980114 ], [ 5.25943303, 6.4203386, 9.57962269 ], [ 10.82624822, 6.08026014, 7.02554985 ], [ 7.48093176, 4.95127705, 1.13584109 ], [ 3.86657268, 0.94383137, 3.08810574 ], [ 8.23069744, 8.07846611, 8.16753293 ], [ 10.27171201, 5.91137641, 2.17180415 ], [ 2.41481611, 2.06989994, 6.09356205 ], [ 4.0595155, 9.62449055, 0.24816997 ], [ 0.59537086, 2.67406751, 3.28041875 ], [ 9.35644934, 10.470081, 11.01543065 ], [ 2.89799949, 7.54823088, 6.76060468 ], [ 2.8200984, 1.32437117, 11.21355221 ], [ 2.95974113, 4.18604823, 8.68009213 ], [ 3.79046812, 4.20610392, 0.75716014 ], [ 7.17655215, 8.1919608, 0.39026984 ], [ 7.47377307, 11.02179469, 2.35018182 ], [ 3.47818309, 8.49574051, 3.71134367 ], [ 8.62537538, 3.79185078, 4.87222386 ], [ 0.69144568, 5.4481446, 8.61588439 ], [ 7.67277347, 7.45319657, 5.07805076 ], [ 5.94649632, 0.50686781, 6.65017259 ], [ 10.60116754, 10.04145882, 5.5194349 ], [ 3.65530215, 8.39054562, 1.69857367 ], [ 0.32416894, 4.77446105, 3.08798111 ], [ 10.23860083, 2.2540857, 4.2118591 ], [ 3.61240179, 6.11810594, 8.05499967 ], [ 9.76046272, 7.75006332, 6.60462463 ], [ 8.05111193, 9.84053047, 7.5150694 ], [ 1.23729496, 6.4461233, 5.91088165 ], [ 8.36528095, 8.78884415, 10.10876791 ], [ 9.423834, 0.91191354, 7.48856946 ], [ 1.9122319, 8.78714846, 7.95277754 ], [ 3.40018298, 5.92830933, 10.99005257 ], [ 2.76974217, 0.06235377, 6.57668527 ], [ 9.6306153, 4.55516954, 0.56890276 ], [ 1.95283996, 3.71461371, 4.89965021 ], [ 2.47280144, 3.38906597, 10.51916832 ], [ 4.67704119, 1.62626564, 10.68193885 ], [ 8.72959774, 0.77445232, 1.10590298 ], [ 5.68047993, 3.76276567, 0.80015692 ], [ 8.49987783, 9.5423564, 1.30164749 ], [ 11.16892534, 9.69398409, 10.85203983 ], [ 2.93375522, 5.27872249, 2.26277988 ], [ 2.32078764, 8.51260749, 10.93440533 ], [ 6.72426944, 4.38798026, 5.48036041 ], [ 10.12350539, 7.47806788, 3.45422743 ], [ 8.47345743, 10.55266924, 4.06966633 ], [ 1.13745578, 0.91141277, 10.02504626 ], [ 3.21950734, 10.85655341, 10.18212279 ], [ 9.44855882, 6.24937737, 8.73526013 ], [ 9.89914107, 4.61185854, 6.0992155 ], [ 8.54200586, 6.82271622, 1.12262857 ], [ 6.0401993, 9.74986529, 1.26416571 ], [ 6.39569229, 5.69403268, 2.71085298 ], [ 5.46363878, 8.19636539, 3.68025855 ], [ 2.20279976, 8.98678546, 5.26484878 ], [ 9.88048142, 0.88198845, 10.08956432 ], [ 6.73432544, 6.23746933, 11.00129318 ], [ 4.51970408, 8.84143582, 6.56637731 ], [ 0.2066773, 10.66361625, 8.23411715 ], [ 4.92888351, 4.32915044, 9.54021817 ], [ 1.95010659, 1.26217227, 3.93584155 ], [ 1.6080586, 2.6866074, 7.92143989 ], [ 0.36490547, 6.21516281, 0.39179378 ], [ 3.21589797, 11.18896505, 1.37938509 ], [ 5.88466167, 0.86814181, 2.82773214 ], [ 4.3160554, 1.76187652, 5.06063996 ], [ 6.5087091, 7.18568547, 8.3026402 ], [ 7.16328242, 0.54774879, 9.85942715 ], [ 3.77523316, 6.60501697, 4.90062591 ], [ 0.42409297, 1.13262735, 6.20784176 ], [ 1.7679998, 7.31353594, 3.05934726 ], [ 8.8438932, 4.65251135, 3.0592624 ], [ 10.49179273, 3.25805489, 9.77582661 ], [ 3.23521078, 2.40159702, 1.6947342 ], [ 7.84854783, 3.18173247, 11.00854387 ], [ 11.24079525, 2.15731094, 1.50490961 ], [ 4.03093728, 10.42887395, 4.00724061 ], [ 7.90316431, 1.88625097, 5.31991583 ], [ 5.28248436, 8.23733928, 10.60121116 ], [ 6.71393814, 2.45209668, 8.01745773 ], [ 3.93728902, 3.32701991, 7.12531244 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3620" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1003891736959894635358077
1003891736959894635358077349172936511206651156620240222666621233953909540572637110923082864757676005103446026977594447884950536441237175450717812837544032
2025-04-16T21:37:22
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.963723
[ [ 0.1432159, -0.20001931, -0.17463962 ], [ -0.71753763, -0.21581579, 0.54809126 ], [ -0.46838368, -0.72611007, 0.63598036 ], [ -0.2263378, -1.45350334, -0.0408118 ], [ -0.89060285, 0.20203569, -0.13139647 ], [ 0.51232667, 0.11986964, 0.02690042 ], [ -0.08431916, -0.88240148, 0.93699724 ], [ -0.46462951, 0.44143851, -0.08312173 ], [ 0.19851452, 0.01869804, -0.4234111 ], [ -0.13759178, -0.75552874, -0.02757427 ], [ 0.6774656, 1.37434421, -0.97327368 ], [ 0.79128722, -0.02422466, -0.3224397 ], [ 0.28834888, 0.80750243, -1.09165779 ], [ 0.74407537, 0.90366518, -0.09109785 ], [ 0.72135835, -0.06816546, 0.0713003 ], [ -1.0981502, 0.85051877, 0.74047397 ], [ -0.96124253, -1.47900402, -0.02744094 ], [ 0.72549824, -0.65686934, 0.24542744 ], [ 0.05929999, -1.02046494, -0.8578743 ], [ -0.14683198, 0.27942013, 0.5198873 ], [ 0.40727296, -0.10143285, -0.46427991 ], [ -0.58947895, 0.04478798, -0.34078023 ], [ 0.54351574, -1.67244924, 0.12573624 ], [ -0.6722724, -0.2011529, 0.5796185 ], [ -0.66833112, 0.40296625, 0.15142699 ], [ -0.52460631, 0.5381383, -0.37451405 ], [ 0.27952781, -0.49941991, 1.12868434 ], [ -0.03710516, 0.85884425, -0.67328606 ], [ -0.352511, 0.34872563, -0.42983567 ], [ 0.51056368, 0.22010633, 1.6270788 ], [ -0.33676976, 0.69099348, 0.83408058 ], [ -1.01931871, 0.10135678, -0.39083894 ], [ 0.40083445, -0.2591269, -0.21213991 ], [ -0.91230441, -0.02291532, -0.58036829 ], [ 0.24977245, 0.31617469, 0.38294827 ], [ 0.03222299, -0.57591366, 0.71225728 ], [ 0.8741648, 0.47095026, -0.00273211 ], [ -0.08077979, 0.83256641, 0.14227302 ], [ -0.65076381, -0.33771523, 0.09389385 ], [ -0.10133871, 0.50509156, -0.64261014 ], [ -1.07534901, 0.51194761, -0.13612627 ], [ 0.03046448, -0.03714463, 0.41195452 ], [ 1.08547596, 0.25193363, -0.67308923 ], [ 0.31879694, 0.86372005, 0.43968672 ], [ -0.15127362, 0.04488356, -0.51162806 ], [ 0.30221481, -0.40790126, -0.05737977 ], [ -0.26805038, 0.92790335, -0.14594929 ], [ 0.33101767, -0.19215148, -0.04873378 ], [ -0.67695889, 0.55429496, 0.14371537 ], [ 0.16294916, 0.96053531, -0.50533339 ], [ 0.30892025, -0.02685064, -0.71896674 ], [ -0.46470825, -0.99938717, -0.16693544 ], [ 0.44763881, 0.65550494, -0.4144901 ], [ 1.11152033, 1.07497212, 0.41166002 ], [ 0.51201016, -0.18148422, -0.58006281 ], [ -1.1471401, -0.06385965, 0.50018963 ], [ -0.18794608, 0.35119963, 0.83085652 ], [ 0.42950653, -0.03005611, -0.29655877 ], [ 0.43046093, -0.68641593, -0.04996528 ], [ 0.44409078, -0.27288868, 0.19927845 ], [ -0.73818217, 0.09564519, -0.05806302 ], [ -0.52746636, -0.97921205, 0.2592082 ], [ 0.06727463, -0.34658547, -0.27738271 ], [ 1.29798009, -0.31126579, 0.3652691 ], [ 0.49560197, -0.07363563, 0.19081495 ], [ -0.07956294, 0.05698031, -0.40831227 ], [ -0.69021213, -1.01479412, -0.65097342 ], [ 1.11299851, -0.10376153, 0.82792341 ], [ -0.01662165, -0.32066913, 0.11691839 ], [ 1.31035607, -0.89053818, -0.23907005 ], [ 0.61419283, -0.41657621, -0.2863313 ], [ -0.09624488, 0.11631461, 0.49184162 ], [ -0.14768974, -0.43112652, 0.21274155 ], [ 0.38482275, 0.2340429, -0.01254101 ], [ 0.16160088, 0.20645605, -0.48130115 ], [ -0.77111611, 0.93815828, 0.59721468 ], [ 0.04281995, -0.34502146, -1.13695161 ], [ -0.14011608, 0.52969217, -0.48986493 ], [ 0.59876068, -0.47488165, 0.85259308 ], [ -0.56470636, 0.3912398, -0.4233635 ], [ -0.66768584, -0.02558885, -0.23039539 ], [ -0.55705987, 0.19791355, -0.49093441 ], [ 0.79551397, -0.53031218, -0.75713299 ], [ 0.37603163, 0.22527699, 0.22228278 ], [ 0.84399562, 0.79282957, 0.44160146 ], [ 0.03660582, -0.39747158, 0.29306224 ], [ -0.75637429, 0.00923966, 0.4845466 ], [ -0.16738812, 0.34279358, -0.55227894 ], [ -0.10283216, 0.15154497, -0.21401465 ], [ -0.18020557, 0.58698317, 0.11819981 ], [ 0.59555014, -0.1610424, 0.4902412 ], [ -0.78035462, -1.07782768, 0.64558091 ], [ 0.82350001, 0.28054714, -0.76140391 ], [ 0.18073418, -0.32339357, 0.82751181 ], [ -0.57277764, 0.11575952, -0.76842995 ], [ -1.11808562, 0.46261419, 0.99678982 ] ]
[ [ 0.025864883416728487, -0.00870078577419222, 0.0036035540932541866 ], [ -0.00870078577419222, 0.025205790931985616, 0.006499276886714637 ], [ 0.0036035540932541866, 0.006499276886714637, 0.028176201589721766 ] ]
true
null
null
null
null
null
1.815225
0.927016
null
CO_1297144466572785371904097
12971444665727853719040970553901063669334010268428284896280364182410607119990324101159712090545078565172777814153696571763320594059533608564999980491798655
587592904444011168490559189655675492824678970498681684985162309901051153417199941424454130188478183155857076613741315984782153009543139844685939286466517
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.30606287, 1.56641162, 8.79365049 ], [ 1.06335406, 10.40276806, 6.33643999 ], [ 1.9750009, 5.70660248, 4.01831332 ], [ 2.27863525, 7.06712489, 0.98535089 ], [ 10.91124591, 5.26932338, 10.26135589 ], [ 9.16137668, 8.62757638, 4.88641299 ], [ 7.60371317, 0.35756075, 7.81769111 ], [ 5.86863795, 2.53258804, 6.22713418 ], [ 9.63739559, 2.4875797, 0.28761935 ], [ 9.80529047, 0.75253598, 5.40757552 ], [ 1.35953515, 9.85718922, 9.69571966 ], [ 5.94619235, 6.47722654, 4.58420446 ], [ 4.48671572, 10.29711161, 6.00444414 ], [ 6.15154273, 2.80295317, 10.13281273 ], [ 5.16489472, 6.42995524, 9.56395528 ], [ 10.94111604, 5.88758651, 7.09391701 ], [ 7.25972556, 5.06318152, 1.28146525 ], [ 3.98985292, 1.06755449, 2.99583164 ], [ 8.36732684, 7.89158358, 8.15171631 ], [ 10.15683342, 6.01215107, 2.13122816 ], [ 2.49203992, 2.10545184, 5.91028221 ], [ 4.24986624, 9.59902863, 0.25084646 ], [ 0.55069957, 2.87498668, 3.35333053 ], [ 9.12943312, 10.59739366, 10.78158396 ], [ 2.82945016, 7.50795773, 6.87075136 ], [ 2.99020833, 1.16491759, 11.13643422 ], [ 2.86132324, 4.13052596, 8.593729 ], [ 3.67831553, 4.09553237, 0.75299403 ], [ 7.22387909, 8.12586544, 0.32010117 ], [ 7.45928609, 10.95178486, 2.21704883 ], [ 3.50781734, 8.5771294, 3.65580167 ], [ 8.58098212, 3.83851425, 4.84715621 ], [ 0.91637579, 5.34794616, 8.71042179 ], [ 7.69664166, 7.27789918, 5.26288242 ], [ 5.87868058, 0.25762731, 6.59753006 ], [ 10.64925015, 10.19407037, 5.27796307 ], [ 3.79609562, 8.23034498, 1.7141424 ], [ 0.19612076, 4.85171941, 3.19746491 ], [ 10.16639001, 2.49787634, 4.34237316 ], [ 3.54543145, 6.09029076, 8.20306002 ], [ 10.09882929, 7.64012351, 6.68916188 ], [ 8.10924669, 9.70390005, 7.20058632 ], [ 1.20734065, 6.301247, 6.0055302 ], [ 8.27493707, 8.56408908, 10.00428599 ], [ 9.5203134, 1.01906084, 7.41383125 ], [ 1.61172643, 8.75364686, 7.92588912 ], [ 3.54964355, 5.95828653, 11.14976389 ], [ 2.87390765, 0.11546376, 6.52287534 ], [ 9.71208418, 4.66388486, 0.52583767 ], [ 1.79026577, 3.72023521, 4.93843942 ], [ 2.59071544, 3.34616697, 10.50096695 ], [ 4.84147013, 1.57867462, 10.65543869 ], [ 8.69050308, 0.67359699, 1.07774746 ], [ 5.56270562, 3.73124176, 0.85369958 ], [ 8.50419156, 9.49054308, 1.09726975 ], [ 10.94618024, 9.81995522, 10.48712813 ], [ 2.76704959, 5.12222446, 2.21395801 ], [ 2.10084842, 8.60110193, 11.12137895 ], [ 6.50994481, 4.4688847, 5.3491352 ], [ 9.91960077, 7.56663936, 3.44204896 ], [ 8.53685953, 10.48637902, 3.99053451 ], [ 1.28985558, 0.94104396, 10.11109794 ], [ 3.28256321, 10.67660909, 10.12391756 ], [ 9.65528257, 6.20936083, 8.88785242 ], [ 9.67331944, 4.71919301, 6.137818 ], [ 8.34032705, 6.81527588, 1.42576182 ], [ 6.07692869, 9.81759992, 1.18703107 ], [ 5.92882902, 5.98822397, 2.66462218 ], [ 5.29944243, 8.46390583, 4.51510587 ], [ 2.24725488, 9.06477741, 5.33098469 ], [ 9.80591065, 1.09968589, 10.14865847 ], [ 6.63186075, 6.1197195, 11.00935699 ], [ 4.37670147, 8.7258634, 7.12816557 ], [ 0.35562374, 10.9440606, 8.13278043 ], [ 4.90420707, 4.28519404, 9.55208713 ], [ 2.11538321, 1.39604282, 3.81165529 ], [ 1.52549302, 2.73656596, 7.89482814 ], [ 0.37510524, 6.2352424, 0.64949009 ], [ 3.35805778, 11.18120476, 1.29470905 ], [ 6.05554087, 0.84107166, 2.80345348 ], [ 4.49326828, 1.95175674, 4.88367611 ], [ 6.75578361, 6.8015891, 8.37587487 ], [ 7.43339387, 11.30335873, 9.72941239 ], [ 3.67567892, 6.54414918, 4.85909846 ], [ 0.43165024, 1.00611048, 5.80366954 ], [ 1.75780853, 7.46598763, 3.00534098 ], [ 8.7176505, 4.61890847, 2.94538953 ], [ 10.87357583, 3.28733283, 10.04387598 ], [ 3.17085349, 2.33336423, 1.58888084 ], [ 7.77100543, 3.15134616, 11.27701413 ], [ 11.08476886, 2.42897114, 1.63204213 ], [ 4.06033655, 10.57631186, 3.92606608 ], [ 7.80219229, 2.03506429, 5.62264099 ], [ 5.27096379, 8.32400071, 10.3525786 ], [ 6.75605937, 2.26753308, 8.23611387 ], [ 4.04225278, 3.14005785, 7.04544919 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5252" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1004984274013313091792529
10049842740133130917925294300495745958367509666658046690261121126931900048520526527385802351339143591244387771070940987456098779353342277454979857000905383
2025-04-16T16:00:44
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.786168
[ [ 0.16370186, -0.57974347, 0.28538073 ], [ -0.88063574, 0.23981885, 1.04826479 ], [ -0.08011312, -0.54085431, 0.05979136 ], [ 0.61011608, 0.73600292, 0.36143872 ], [ -0.1767055, -1.67272833, -0.6401361 ], [ 0.08797156, 0.40503458, -0.14643779 ], [ 0.57802518, 0.2887793, -0.29558423 ], [ -0.57040194, -1.09785169, -0.17641451 ], [ -0.45529743, -0.19343615, -0.69025 ], [ -0.05704218, 1.22097066, 1.16061563 ], [ 0.21854463, -0.64302809, 0.82927418 ], [ 0.22088762, -0.637113, -1.4728674 ], [ -0.1373492, 1.08064313, -0.25753839 ], [ 0.57697377, -0.59801815, 1.10112688 ], [ -0.15191452, -0.18549494, 1.67981988 ], [ 0.08730739, -0.03656022, 0.027321 ], [ -0.28548303, 0.77323236, 0.36054928 ], [ 0.72343444, 0.65986971, 0.54573249 ], [ 0.92407927, -1.00167036, -1.03620262 ], [ -0.75445267, 0.085804, -0.29323978 ], [ 0.17985654, 0.38289769, 0.20800742 ], [ 0.1049935, 0.64852405, 0.49532656 ], [ 0.61993526, 0.05147292, 0.97303438 ], [ -0.31520812, 0.89572307, -0.10538328 ], [ -0.97691952, 1.55689143, -0.48137142 ], [ -0.02489878, -0.80998181, -0.55315344 ], [ -0.87721408, -0.64069306, -0.66852437 ], [ 0.75486382, 0.35833216, -0.08288191 ], [ -0.05696448, 0.42181782, 0.05931129 ], [ 0.23770452, -0.45597316, -0.71193048 ], [ 0.0179028, -0.25120896, 0.81075389 ], [ -1.44943257, -1.92484477, -1.622499 ], [ 0.53050033, 0.45379994, 0.67632635 ], [ 0.40217896, -0.08381017, 0.25245461 ], [ -0.18472892, -1.03752651, -0.17485248 ], [ -0.52603297, -0.64364522, -0.05305339 ], [ -0.46627286, -0.21312867, -0.20226396 ], [ 0.0609419, 0.01103649, -0.29917074 ], [ -0.17574715, 0.41052256, -0.45096421 ], [ 0.7354273, -0.78457635, 1.16048099 ], [ -0.85453687, 0.32912584, 0.72628561 ], [ -0.12128801, 0.48179404, -0.04445421 ], [ 0.37834559, -0.12741464, -0.15022017 ], [ 0.41767816, -0.12869282, 0.39789135 ], [ 0.66384915, -0.39850033, -0.41506233 ], [ 0.17584136, -0.51132967, -0.76998537 ], [ -0.22644294, 0.62346936, -1.14117631 ], [ 0.26441713, -0.50549373, -0.31196665 ], [ 0.06722197, 0.3768192, 0.52852096 ], [ 0.38521613, -0.77718379, 0.29755515 ], [ 0.89904725, 0.15872316, 0.08365131 ], [ 0.29680032, 1.00991067, -0.20600718 ], [ -0.02673901, 0.33471474, 0.12279486 ], [ -0.65489821, -0.80149312, 0.56510895 ], [ -0.88820598, -0.60073445, -0.05001309 ], [ 0.68100258, -0.0976028, -0.44231339 ], [ -0.83559067, 1.07504372, 1.05640022 ], [ 0.05492564, -0.33353716, -0.03873633 ], [ 0.16560952, 0.65022965, -0.00137093 ], [ -0.1390334, -0.14565911, 0.27762532 ], [ 0.35594148, -0.20674231, 0.65146446 ], [ -0.34700565, 0.28104248, -0.0457598 ], [ -0.16242898, 0.32820098, 0.1140769 ], [ 0.07374609, 0.96171729, -0.58675301 ], [ 0.11224961, -0.3402884, 0.25888944 ], [ 0.47369047, -1.39427377, 0.13114739 ], [ 0.50867686, -0.81959197, 0.18404468 ], [ -0.47007883, 0.28360574, 0.63829611 ], [ -0.75390289, 0.82756852, -0.77170908 ], [ -0.0540831, 0.11361966, 0.81911249 ], [ 0.0758532, -0.58930072, -0.14170754 ], [ 0.02504378, 0.35991797, -0.68604833 ], [ -0.45225322, -0.83398457, -0.11177982 ], [ -0.23382938, 0.96882348, -1.47152985 ], [ -0.02145994, 0.82371627, -0.62967329 ], [ 0.29788136, 0.53336689, 0.22259158 ], [ -0.11502158, -0.59370319, -0.70868552 ], [ -0.36063047, -0.46403271, 0.48482637 ], [ 0.01265073, -0.08984203, 0.05813223 ], [ -1.2177464, 0.30239169, -0.03919427 ], [ 0.42191484, -0.11686577, -1.23579251 ], [ -0.1248815, 0.43469273, 0.07471049 ], [ -0.53484373, 0.20619251, -0.4218217 ], [ 0.04487032, -0.15918327, 0.00618485 ], [ 0.62969019, 0.01015397, 0.37752021 ], [ 0.42306628, 0.46456844, 0.37657722 ], [ 1.55118981, -0.49776112, 0.26106216 ], [ -0.29316835, 0.47040413, 0.0242825 ], [ 0.17955768, -0.27036424, -0.02607129 ], [ -0.68827596, 0.48321128, -0.23969492 ], [ 0.58867932, 0.41815077, 0.44410179 ], [ 0.14533165, -0.75929385, 0.38420882 ], [ -0.39661074, 1.44622902, -0.45521554 ], [ 0.10656198, -0.73460515, -0.50919966 ], [ 0.31615037, 0.36877503, 0.1021383 ], [ -0.1049617, 0.49971776, 0.35363044 ] ]
[ [ 0.03645116137747602, -0.003120751972715342, 0.0005348653942859981 ], [ -0.003120751972715342, 0.0291175548340644, 0.01159653162378738 ], [ 0.0005348653942859981, 0.01159653162378738, 0.037574535440381335 ] ]
true
null
null
null
null
null
2.90489
0.92362
null
CO_1074587738142932823225227
1074587738142932823225227565928636910801943318868345545375112862359138879525137617876458395615490989214328463115720757880815034192346301287518466970601853
8764330698018807200341445378844644530120600306329468242906084310383911805357498955108713974923412426195144081456966510262767870147263610176706176923761714
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.30764187, 1.50880901, 8.559901 ], [ 1.13672593, 10.31521896, 6.39843144 ], [ 1.91703914, 5.65597581, 4.09538849 ], [ 2.25862046, 6.95268974, 0.9601559 ], [ 10.85977836, 5.41251577, 10.25687958 ], [ 9.27044298, 8.63399128, 4.82901375 ], [ 7.46370495, 0.19073628, 7.93814962 ], [ 5.80706796, 2.53857968, 6.22612777 ], [ 9.73603247, 2.51627077, 0.1479696 ], [ 9.64655836, 0.64249318, 5.35287656 ], [ 1.3556072, 10.00296474, 9.71354739 ], [ 6.03288698, 6.42848194, 4.6890189 ], [ 4.55230498, 10.23485856, 5.96112549 ], [ 6.12776608, 2.82674568, 10.05509518 ], [ 5.30458752, 6.46704615, 9.42200643 ], [ 10.96688704, 6.12181977, 7.13721301 ], [ 7.36016622, 4.97980565, 1.21388233 ], [ 3.84025051, 0.91098032, 2.98007393 ], [ 8.28372676, 7.9362415, 8.27063082 ], [ 10.16442399, 6.16132081, 2.16997284 ], [ 2.3501084, 2.10768739, 5.94603521 ], [ 4.15508378, 9.50645475, 0.16152779 ], [ 0.47332406, 2.76484894, 3.24077744 ], [ 9.25128969, 10.57150745, 10.96412636 ], [ 2.95445589, 7.55477619, 6.86561341 ], [ 2.99063534, 1.18756593, 11.09878556 ], [ 2.92310487, 4.17336356, 8.66601607 ], [ 3.68320775, 4.07703178, 0.72136793 ], [ 7.17252495, 8.22408914, 0.39665302 ], [ 7.43974828, 11.10404621, 2.27934663 ], [ 3.56343309, 8.44757292, 3.63830805 ], [ 8.66576931, 3.93706481, 4.96212374 ], [ 0.86838007, 5.36919111, 8.63948226 ], [ 7.70595024, 7.40429415, 4.91268237 ], [ 5.82781576, 0.36413665, 6.57288557 ], [ 10.74983572, 10.20691286, 5.30237735 ], [ 3.97780395, 8.12245683, 1.72795765 ], [ 0.06683574, 4.89050557, 3.19106824 ], [ 10.18275939, 2.36089821, 4.37088193 ], [ 3.6088221, 6.14443695, 8.05955256 ], [ 9.97313823, 7.77965339, 6.60612817 ], [ 7.87296539, 9.58161499, 7.30432388 ], [ 1.24180004, 6.4594251, 5.97073476 ], [ 8.24650443, 8.67955602, 10.07586938 ], [ 9.26066637, 0.90510549, 7.4178802 ], [ 1.68719937, 8.77472595, 7.95379528 ], [ 3.47731717, 5.87200328, 11.1358256 ], [ 2.82877254, 0.10991092, 6.52184322 ], [ 9.58486952, 4.77041096, 0.51634633 ], [ 1.71387695, 3.78073354, 4.8198478 ], [ 2.56561584, 3.25225836, 10.46749923 ], [ 4.88142266, 1.44599526, 10.61868665 ], [ 8.711493, 0.78019538, 1.09162933 ], [ 5.66243785, 4.01635252, 0.69510592 ], [ 8.56906661, 9.59372402, 1.24192705 ], [ 11.01879995, 9.76715305, 10.8005469 ], [ 2.77241844, 4.9786787, 2.18998751 ], [ 2.26547416, 8.58065606, 11.11450112 ], [ 6.63017832, 4.33608752, 5.48354718 ], [ 10.22647877, 7.67767542, 3.44867663 ], [ 8.46240636, 10.6251752, 4.04413303 ], [ 1.34152978, 0.78537117, 9.96900226 ], [ 3.34253505, 10.63382701, 10.04294152 ], [ 9.68155523, 6.26502405, 8.93392744 ], [ 9.84426549, 4.90271157, 6.1296878 ], [ 8.33741603, 6.99100821, 1.46150927 ], [ 6.02935862, 9.93119147, 1.10279869 ], [ 6.16351954, 5.91396669, 2.82863703 ], [ 5.27445227, 8.39434454, 4.85846537 ], [ 2.40521489, 8.98128598, 5.30959031 ], [ 10.01733979, 1.07354567, 10.13358529 ], [ 6.65277816, 6.1924943, 11.04155048 ], [ 4.40068454, 8.92256798, 7.35945031 ], [ 0.21759151, 10.72351695, 8.23793918 ], [ 4.92568076, 4.31290873, 9.50372841 ], [ 1.80732569, 1.31877811, 3.83370089 ], [ 1.54625386, 2.81546507, 7.9035358 ], [ 0.29633336, 6.50194422, 0.51557366 ], [ 3.36023782, 11.13570245, 1.289768 ], [ 5.93472843, 0.89596447, 2.81142235 ], [ 4.22043263, 1.92883785, 5.01368588 ], [ 6.74249609, 6.70995512, 8.1190344 ], [ 7.668888, 11.18963564, 9.80442489 ], [ 3.69515056, 6.50319886, 4.82735023 ], [ 0.31905262, 1.09410665, 6.25953533 ], [ 1.77853039, 7.34416187, 2.94103683 ], [ 8.44380256, 4.74709633, 3.10487642 ], [ 10.8448229, 3.39090057, 9.91470992 ], [ 3.13867677, 2.30715705, 1.57395903 ], [ 7.81161813, 3.10923297, 11.16664118 ], [ 11.12062814, 2.2326776, 1.51592635 ], [ 3.92059776, 10.46176681, 3.89780633 ], [ 7.89804935, 1.94668665, 5.5155807 ], [ 5.34431448, 8.28397024, 10.40781492 ], [ 6.54153285, 2.1937257, 8.16834673 ], [ 3.94683847, 3.16302556, 7.13537909 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5111" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1005438324585021277831814
10054383245850212778318147655499906768286073652135866175938247037239489117125876667960951401011297036386548170187892137470610597378521756861852314880584886
2025-04-16T16:26:20
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.688094
[ [ 0.42041826, -1.14438413, 0.84362411 ], [ -1.78814981, -0.81183673, 0.22106942 ], [ 0.75766121, 0.47386432, 1.30319171 ], [ -0.58227839, 0.63194538, 0.41939036 ], [ -0.32051444, 0.66576606, -1.41618391 ], [ 0.19052471, 0.4513896, 0.39076179 ], [ 1.49052492, -1.03070683, 0.90039968 ], [ 0.39987689, 0.79077944, -0.70279199 ], [ -0.36449001, -1.09052225, -1.0195064 ], [ -0.374469, -0.36407349, -0.0619492 ], [ -1.81195713, -0.4808384, -0.886213 ], [ -1.12456841, 1.05542014, -0.15363239 ], [ -0.40437452, -0.53109817, 0.72788338 ], [ 0.66193791, -0.54559357, -0.73934627 ], [ 0.35746778, 1.39024985, -0.20501332 ], [ -0.15014389, -0.04307107, 0.28930733 ], [ 0.69407388, 0.01957867, -0.00899582 ], [ 0.05827687, -0.97707092, -0.58047772 ], [ 0.26555056, 0.02100675, -0.79220646 ], [ -0.5363879, 1.00266195, 0.77453924 ], [ 0.26748186, -0.35778742, -0.59822809 ], [ -0.03635088, -0.67888713, 2.17925033 ], [ -0.68121784, 0.22207146, 0.22301549 ], [ -1.11114623, 0.11725538, 0.62553629 ], [ -0.08711745, -0.78093087, -0.57894595 ], [ -0.62524499, -0.26833325, 0.40625523 ], [ -0.13435634, 0.07330351, -0.89889873 ], [ -0.41839713, 0.99749818, -0.04094333 ], [ 0.34065514, -0.25856273, -0.5122257 ], [ 0.12661106, -0.3558328, -0.08096485 ], [ 1.43830499, -0.34394531, 1.29608955 ], [ 0.07952913, -0.31419826, 0.27983221 ], [ -0.59374819, -0.59984288, 1.70456072 ], [ -0.76649066, -0.02435477, -0.28779794 ], [ 0.28261342, 0.21191386, 0.21948907 ], [ 0.2414524, -0.13506264, -0.01876583 ], [ 0.08853697, -0.37572242, -2.2822651 ], [ -0.76866929, 0.82465283, 0.21661701 ], [ -0.02642705, -0.2931857, 0.28272905 ], [ 0.45330093, 0.18211654, 0.36240188 ], [ 0.46158127, -0.31469794, -0.93910716 ], [ -0.98120603, 0.56323001, 0.4382392 ], [ 0.16857492, 0.39978447, -1.36543117 ], [ -0.22686931, -0.15858361, 0.20110298 ], [ 0.4732051, 0.5979971, 0.37735549 ], [ 0.24989808, 0.49522473, 0.09660473 ], [ 0.21487326, 0.19711559, 0.43492672 ], [ 0.32916102, 0.3971666, -0.01323237 ], [ -0.07426735, 1.27353498, 0.45147431 ], [ -0.39543435, 0.38046805, 0.03142527 ], [ -0.25519029, 0.08738904, -0.82785038 ], [ 0.00519819, -0.10421589, 0.15824499 ], [ -0.53845422, -0.69207645, -0.31908408 ], [ -0.17869276, 0.36251141, 1.20085098 ], [ 0.05820136, 0.11575125, 0.26090589 ], [ 0.94258288, -0.36757703, 0.3004511 ], [ 0.61309081, -0.37117555, -0.49667544 ], [ -0.25075305, -0.51557209, -0.25405784 ], [ -0.66735166, 0.07664574, 0.66865327 ], [ 0.07085483, -0.42569281, 0.04500854 ], [ -0.36450873, 0.18855783, -0.5161582 ], [ 0.80908181, -0.02065336, 0.01561409 ], [ -0.0795369, 1.14215947, -0.82851813 ], [ 0.27557043, -0.17688721, 0.76578725 ], [ -0.10755827, 0.22361164, -0.1861494 ], [ 0.41298954, -1.16906779, 0.05699003 ], [ 0.69665134, 0.72347906, 0.42816115 ], [ -0.38773293, -0.4800483, -0.41147972 ], [ 0.62933911, 0.00400419, 0.74526602 ], [ -0.24351369, 0.70487885, 0.8310394 ], [ -0.04360614, 0.14209311, 0.78002988 ], [ -0.5377342, 0.05482484, -0.1580282 ], [ -0.17841791, 0.65294089, -0.20458893 ], [ 0.61777128, 1.1904048, -0.64495473 ], [ 0.31274815, -0.73940108, -0.11371747 ], [ 0.10100433, -0.729873, 0.66921475 ], [ 0.15050318, 0.76320095, 0.07311383 ], [ 0.7283933, 0.30506197, 1.02600344 ], [ 0.24486458, 0.50425196, -1.18636171 ], [ 0.08236547, 0.11133903, 0.3962872 ], [ -0.54499735, 0.45945684, -0.60339954 ], [ -0.54642069, -0.12167466, 0.27252777 ], [ -0.16984972, 0.19908228, -0.38271506 ], [ 0.1873381, -0.65996091, 0.56803416 ], [ 0.39196446, 0.08816699, 0.25655365 ], [ -0.06484877, -0.22908888, -0.92079562 ], [ 0.91711477, 0.6377743, -1.77384585 ], [ -0.13299032, -0.17680445, -0.52941708 ], [ 0.73736643, 0.31588358, -0.09552523 ], [ -0.03108483, -0.06841257, 0.12570502 ], [ 0.37520102, -0.5188211, -0.36097989 ], [ 0.12173241, 0.52172135, 0.55502782 ], [ -0.40544079, -1.13620974, 0.1829428 ], [ 0.11364674, -0.85600966, -0.39193621 ], [ -0.48717359, -0.52551104, 0.12804679 ], [ 0.49107887, -0.50215989, -0.84007347 ] ]
[ [ 0.047362668300645824, -0.005415496741968188, -0.0035417570861610713 ], [ -0.005415496741968188, 0.033957131051403244, 0.00438953366233017 ], [ -0.0035417570861610713, 0.00438953366233017, 0.03010951955216547 ] ]
true
null
null
null
null
null
2.314679
0.967835
null
CO_1181105542472987080919195
11811055424729870809191958551594866263051560827578693193604989283715995385251980483322887447865370780423058083819633281930342075897908561121728870129166663
7657358978399721217577019246254463532251273661020352582727576195376423190684863801853736760364378953742516899214355751633539053216541533170253437750513929
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.05256892, 1.3645325, 8.33749104 ], [ 1.13671404, 10.32938622, 6.38738377 ], [ 1.89323768, 5.5914087, 3.99452489 ], [ 2.25061704, 7.07269302, 0.95069787 ], [ 0.00075897, 4.91843438, 10.2475531 ], [ 9.33762371, 8.48639045, 4.79692483 ], [ 7.5238234, 0.47671171, 8.21387158 ], [ 5.90701023, 2.62233894, 6.36993229 ], [ 9.73491934, 2.44182372, 0.16632166 ], [ 9.73890157, 0.7363499, 5.21211176 ], [ 1.47404111, 9.99868704, 9.71721885 ], [ 6.00518317, 6.46013818, 4.40027169 ], [ 4.61631151, 10.74084889, 5.83261281 ], [ 6.03035743, 2.68127979, 10.23799707 ], [ 5.18606602, 6.41061615, 9.62145174 ], [ 10.94370893, 6.00994838, 7.11265144 ], [ 7.21275301, 4.89145419, 1.23456408 ], [ 3.92986828, 1.06617795, 3.05860007 ], [ 8.44540898, 7.94121211, 8.44740309 ], [ 10.19732342, 5.84750369, 2.01221802 ], [ 2.40613065, 2.13567036, 6.10594321 ], [ 4.15326561, 9.70718755, 0.15369397 ], [ 0.84483693, 2.63097047, 3.08163214 ], [ 9.43224098, 10.4211779, 10.97176679 ], [ 2.94958668, 7.60084464, 6.76129215 ], [ 2.43619044, 1.28664546, 0.0037664 ], [ 2.86728836, 4.15625843, 8.73688139 ], [ 3.6070863, 4.13109198, 0.63799048 ], [ 7.10266309, 8.21502708, 0.53737002 ], [ 7.48091012, 11.13620899, 2.26575717 ], [ 3.35499994, 8.48252583, 3.65406032 ], [ 8.54743476, 4.02910563, 4.89086313 ], [ 1.11911992, 5.1725382, 8.3426393 ], [ 7.71073063, 7.3768176, 4.9149817 ], [ 6.08740999, 0.44771157, 6.77528755 ], [ 10.64665002, 10.15078581, 5.3338488 ], [ 3.2824447, 8.71854055, 1.75420313 ], [ 0.38843842, 4.64703793, 2.940504 ], [ 10.43958536, 2.2090735, 4.04831987 ], [ 3.61178603, 6.2065068, 8.11875717 ], [ 9.74235663, 7.71524999, 6.76956714 ], [ 8.13799407, 9.81829023, 7.85237585 ], [ 1.30586967, 6.36286379, 6.08527347 ], [ 8.35380797, 8.76900996, 10.30142602 ], [ 9.25031082, 1.00821121, 7.14913271 ], [ 1.84947117, 8.85656326, 7.89751392 ], [ 3.54325935, 6.07166486, 11.09503162 ], [ 2.87658596, 0.05439352, 6.59262878 ], [ 9.99944227, 4.39307199, 0.49351695 ], [ 2.10039048, 3.67966296, 4.80253455 ], [ 1.93602328, 3.94097815, 10.69501021 ], [ 3.95144246, 2.28239303, 10.5647956 ], [ 8.91546242, 0.79686681, 1.16312707 ], [ 5.54933891, 3.72780664, 0.6619578 ], [ 8.47013232, 9.58945493, 1.29977936 ], [ 11.11031972, 9.62888993, 10.7697917 ], [ 2.86326649, 5.33741489, 2.15522381 ], [ 2.43111832, 8.59308696, 10.82987141 ], [ 6.633689, 4.46532462, 5.41777733 ], [ 10.19296539, 7.3475553, 3.4988329 ], [ 8.44619479, 10.67080338, 4.07624404 ], [ 0.83523955, 0.7410562, 10.1832213 ], [ 3.1970047, 10.94468508, 10.27196024 ], [ 10.07164391, 6.2131551, 8.9597945 ], [ 9.95158897, 4.60601952, 6.18506619 ], [ 8.40965767, 6.79207046, 1.40142753 ], [ 5.95734663, 9.79708844, 1.2132796 ], [ 6.20848981, 5.4167324, 2.8163081 ], [ 5.25888921, 7.8840935, 3.26713213 ], [ 2.10471519, 8.94648172, 5.22960787 ], [ 9.37634086, 0.66885263, 9.65818928 ], [ 6.57580848, 6.19560426, 11.17664756 ], [ 4.58066115, 8.81592291, 6.41806759 ], [ 0.12908245, 10.6098351, 8.19702692 ], [ 4.80743696, 4.43018205, 9.58712807 ], [ 2.07279577, 1.31444161, 3.99646168 ], [ 1.58099559, 2.42998718, 7.97488716 ], [ 0.31310132, 6.34795172, 0.38972693 ], [ 3.16512799, 0.01108925, 1.48969255 ], [ 5.87756042, 0.99714371, 2.45475539 ], [ 4.53665196, 1.58578663, 5.15209833 ], [ 6.794899, 6.93622597, 8.42406025 ], [ 6.57498278, 0.74299933, 9.99424643 ], [ 3.65797819, 6.65607257, 4.81088001 ], [ 0.36618616, 1.05157552, 6.21907501 ], [ 1.65865094, 7.36966911, 3.06545139 ], [ 8.69444497, 4.5366617, 3.00538823 ], [ 10.6703076, 3.03552846, 9.75169263 ], [ 2.75681595, 2.54661086, 1.77366118 ], [ 7.7923179, 3.22073977, 11.20807585 ], [ 0.05634242, 2.2002837, 1.3203451 ], [ 4.13081985, 10.47172685, 3.90369293 ], [ 7.91561979, 2.24313693, 5.27302271 ], [ 5.31935548, 8.38485241, 10.53896309 ], [ 6.77897044, 2.67294861, 8.17421917 ], [ 3.92529182, 3.22609434, 7.21136129 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2699" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1005464633703829159709032
10054646337038291597090326780391977592881824060631950667791541268163948835124327346753255851688009232577571658459715493825290173316431973613514898686421770
2025-04-16T18:16:44
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.377418
[ [ 0.26071906, -0.50709743, 0.32668064 ], [ 0.44942008, 0.4148541, -0.80570608 ], [ -0.05492037, -0.79030599, 0.95865534 ], [ -0.96329032, 1.10735521, -0.15156782 ], [ -0.32819421, 0.12025414, -1.18813749 ], [ 1.83515155, 1.01458051, 0.86618571 ], [ 0.71499691, -0.59006805, -0.13598231 ], [ -0.9715745, -0.0697349, -0.02296715 ], [ -0.32621187, 0.60315292, 0.30275955 ], [ 0.61463214, -0.04548832, 0.00637104 ], [ 0.78492731, 0.36206634, 1.09118227 ], [ -0.73052299, 0.27701585, -0.56822044 ], [ 0.12739698, 0.50701419, -0.23896515 ], [ -0.79737597, 0.20403838, 0.54120139 ], [ -1.17155877, 0.34947287, -1.09425793 ], [ -0.45544267, 0.58663041, 0.47305255 ], [ 0.49388648, -0.533007, -0.69214904 ], [ -1.27316995, -0.25067589, -1.06473606 ], [ 0.59382599, -0.33346805, -1.40912525 ], [ 0.06845768, -1.34429277, -0.93472386 ], [ -1.14722327, 0.79437267, 0.05416864 ], [ -0.20924389, 0.35051312, 0.3549337 ], [ 0.52976797, 0.3397236, -1.00951522 ], [ -0.88551915, 0.53698048, 1.13832907 ], [ 0.28028582, -0.41854456, -0.28595282 ], [ -0.16625474, -0.10920133, -0.55707362 ], [ -1.09782675, 0.65741963, 1.08648035 ], [ -0.57506827, -0.71842131, -0.86541428 ], [ -0.54141474, 0.62637922, 0.2042882 ], [ 0.34121999, -1.09554595, -0.14585649 ], [ -0.459964, -0.1072434, -0.10173408 ], [ -0.22707543, 0.72687683, -0.7767656 ], [ 0.40710989, -0.47390488, 0.69436285 ], [ -0.56654373, -0.03858492, 0.24767553 ], [ -0.24567101, -0.05294639, -0.02735156 ], [ -0.35699717, 0.77142838, -0.09139029 ], [ 0.60494536, 0.2211648, -0.44090747 ], [ -0.49502486, 0.30633289, 0.26275982 ], [ -0.35645342, -0.05800043, -0.02874992 ], [ -0.04290752, 0.77357826, -0.68184799 ], [ -0.79297122, -0.79582147, 0.55157395 ], [ -0.23440842, 0.57655064, -0.066748 ], [ 0.39089333, 0.29103059, -0.87489909 ], [ 0.44211402, -0.2736897, 0.15348906 ], [ -1.07848245, -0.42336818, 0.50006458 ], [ 0.09589071, -0.25612801, 0.39462015 ], [ 0.64903863, -0.49273606, 0.0534654 ], [ -0.23323304, 0.62645949, 0.06345809 ], [ 0.06497287, -0.7944154, 0.04531682 ], [ 0.25374525, 0.51101238, 0.57817227 ], [ 0.04602316, 0.59666063, -0.2693308 ], [ -0.62910517, -0.10711512, -0.05950103 ], [ 0.0041207, 0.21575803, -0.94875009 ], [ 0.91324715, 0.1688711, 0.78728983 ], [ 0.84544474, -0.13382479, -0.20094144 ], [ 0.78544571, 0.03883906, -0.50887802 ], [ 0.60115377, 0.12230142, -0.18473419 ], [ 0.39564053, -0.32497704, 0.03500588 ], [ -0.98210625, 0.26380697, 0.19484488 ], [ -0.05409432, 0.34086936, 0.68404106 ], [ -0.27511032, -0.503383, 0.2608419 ], [ -1.23476729, -0.13472721, -1.10058664 ], [ 0.1288904, -0.44640719, -0.25261025 ], [ -0.88666207, 0.18569799, -0.25145782 ], [ 1.25730334, 0.8024167, 0.74268421 ], [ 0.37369185, -0.37880769, -0.14368028 ], [ -0.69495278, 0.3451608, 0.1919632 ], [ -0.21415532, 0.16017209, 0.23579713 ], [ 0.33811399, -0.38303152, 0.67836005 ], [ 0.00508273, -0.40341924, -0.27641766 ], [ -0.1660327, 0.20619297, 0.2493113 ], [ 1.33732784, -0.91081072, 1.42144388 ], [ 0.17803981, -0.81950361, 0.12247807 ], [ -0.90916734, -0.09470238, 0.45081506 ], [ 0.55562246, 0.07790218, -0.17085858 ], [ 0.25371319, -0.65254063, 1.1027866 ], [ 0.54893526, 0.19113042, -0.37830106 ], [ 0.91854454, -0.00991696, 0.55950596 ], [ 0.85104601, -1.28147371, 0.9112626 ], [ -0.04966578, 0.57075764, -0.09266035 ], [ 1.12244672, 0.48242401, 0.73631226 ], [ -1.28321856, -0.20858544, 0.59743233 ], [ 0.15477243, -0.6618873, -0.3955958 ], [ 0.77556462, -0.22895532, -0.57884099 ], [ 0.45156076, -0.11875536, -0.76385668 ], [ -0.09632446, 0.97698442, 0.51589761 ], [ -0.45063565, 0.20908341, -0.78072108 ], [ 0.34762153, -0.18015261, -0.04275457 ], [ 0.88424228, 1.28046911, 0.88563152 ], [ 0.50020557, 0.0726858, 0.32508545 ], [ -1.02960198, 0.78858537, -0.35429441 ], [ -0.18291892, -1.0662731, 0.01932557 ], [ -0.12892579, -1.54916892, 0.63642436 ], [ -0.75904995, 0.6177452, 0.10912163 ], [ 0.64519657, -0.41695175, 0.10794503 ], [ 1.52101351, -0.85691215, -1.46486388 ] ]
[ [ 0.03716354867309771, 0.002410158255880599, 0.0010302212056844415 ], [ 0.002410158255880599, 0.038754870614075065, 0.0017790923316411437 ], [ 0.0010302212056844415, 0.0017790923316411437, 0.030388334074984404 ] ]
true
null
null
null
null
null
2.278949
0.992039
null
CO_7352465964918854354776243
7352465964918854354776243456416332171040942943542612037041996688241890838087435851810824624517441517540429601814270156873162026432797853971163095213952833
3170768472887371019798252435123371233406630829983988298315272595874489171153095622896916396103717530626546160455197083746095075020988004368137656118750294
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.01544852, 1.55782144, 8.33499661 ], [ 0.99259818, 10.22236354, 6.37796676 ], [ 1.94277614, 5.62960062, 3.92772008 ], [ 2.19586449, 7.20233164, 0.82724191 ], [ 11.27790021, 5.05947551, 10.3391183 ], [ 9.07620462, 8.42290407, 4.70262649 ], [ 7.81744708, 0.47665019, 8.20134631 ], [ 5.77281294, 2.60189816, 6.50478941 ], [ 9.6944912, 2.3456696, 0.02721256 ], [ 9.74758012, 0.62805492, 5.18740053 ], [ 1.27325756, 9.81112961, 9.64998974 ], [ 5.73974606, 6.37814407, 4.43962183 ], [ 4.57647771, 10.64465364, 6.01045198 ], [ 5.86070602, 2.54918312, 10.35039223 ], [ 5.3008013, 6.49995917, 9.70946807 ], [ 10.91344441, 5.88166308, 7.01615211 ], [ 7.12204727, 4.77109719, 1.39658664 ], [ 4.1988828, 1.20014661, 3.07191127 ], [ 8.64454464, 7.87309704, 8.54977102 ], [ 10.14214352, 5.91485866, 2.16414005 ], [ 2.43440015, 1.99804906, 5.89507262 ], [ 4.74159855, 10.29399349, 11.28333001 ], [ 0.87280902, 2.56397691, 3.02528643 ], [ 9.3145581, 10.34859355, 11.12950858 ], [ 2.90731782, 7.544883, 6.75397983 ], [ 2.3197273, 1.31832572, 0.14563821 ], [ 2.88116185, 4.2294173, 8.60433709 ], [ 3.53654093, 4.29900771, 0.54360014 ], [ 7.17337353, 8.09322512, 0.6087846 ], [ 7.56097844, 11.14192962, 2.38833816 ], [ 3.40093334, 8.81090641, 3.36369027 ], [ 8.49995759, 3.82859761, 4.864094 ], [ 0.93629224, 5.17981585, 8.3340805 ], [ 7.4356446, 7.3537767, 4.75456319 ], [ 6.17592177, 0.44795527, 6.77250138 ], [ 10.62698169, 9.92915781, 5.34797415 ], [ 3.14408482, 8.94963076, 1.40392649 ], [ 0.30261741, 4.72473565, 3.02473106 ], [ 10.61737038, 1.86110798, 3.94680222 ], [ 3.60296031, 6.18904468, 8.21493203 ], [ 9.76015852, 7.67292562, 6.54226236 ], [ 8.20826912, 9.87234521, 8.08092043 ], [ 1.17604457, 6.37713381, 5.93497802 ], [ 8.36579996, 8.6486686, 10.40563025 ], [ 9.41822417, 1.17285485, 7.18333901 ], [ 1.63777024, 8.78893082, 7.73874952 ], [ 3.64685303, 6.3395163, 11.16451383 ], [ 2.88970819, 0.03601959, 6.64735142 ], [ 9.93426246, 4.37165529, 0.48077392 ], [ 1.98512986, 3.58240907, 4.62230405 ], [ 1.82117392, 4.17343108, 10.60459008 ], [ 3.76596774, 2.37556488, 10.52317037 ], [ 8.95929748, 0.66473377, 1.24762626 ], [ 5.40038964, 3.67696822, 0.78333831 ], [ 8.5167191, 9.43848742, 1.47711006 ], [ 11.11431237, 9.96284771, 11.05111568 ], [ 2.74394524, 5.27081888, 2.09158232 ], [ 1.56886073, 8.07420031, 10.48532594 ], [ 6.70012391, 4.20174691, 5.6715791 ], [ 10.1129714, 7.40090854, 3.43783414 ], [ 8.47974307, 10.56600401, 4.10991172 ], [ 1.07699325, 1.02381177, 9.96968101 ], [ 2.95032027, 10.68375237, 10.38227166 ], [ 10.19285742, 6.43277924, 9.00129363 ], [ 9.77931974, 4.45717697, 6.15646078 ], [ 8.1880299, 6.58972411, 1.55568458 ], [ 6.1941474, 9.83268748, 1.36800365 ], [ 6.05842878, 5.11561378, 3.00644414 ], [ 5.05312394, 7.79051288, 3.22038833 ], [ 2.38609287, 9.12836033, 5.20428292 ], [ 9.05064278, 0.69088374, 9.88472773 ], [ 6.37818043, 6.14791104, 11.2706118 ], [ 4.51134797, 8.87861125, 6.7720593 ], [ 0.24651461, 10.79253929, 8.16128944 ], [ 4.7026104, 4.46058195, 9.7132262 ], [ 2.14561, 1.20930496, 3.79065879 ], [ 1.54966349, 2.67676145, 7.75012122 ], [ 0.06723692, 6.4006918, 0.57416749 ], [ 3.77768533, 0.37841165, 1.22314344 ], [ 6.14674897, 1.09887549, 2.77998669 ], [ 4.37242196, 1.76098114, 5.09685113 ], [ 7.07089298, 6.84033605, 8.46979436 ], [ 5.87048897, 0.53736514, 10.54867433 ], [ 3.69795225, 6.38893875, 5.15162442 ], [ 0.44451664, 0.97910197, 6.20761381 ], [ 1.88824497, 7.38811124, 2.95716943 ], [ 8.77684299, 4.45259689, 2.98775469 ], [ 10.48040959, 3.07686252, 9.63068827 ], [ 2.73454319, 2.61117831, 1.69024396 ], [ 7.67700879, 3.03263036, 11.29426677 ], [ 0.39212608, 1.76452877, 1.16697312 ], [ 4.35227892, 10.6775559, 3.97087593 ], [ 8.13840261, 1.97986297, 4.92433515 ], [ 5.57038559, 8.45139676, 10.52420975 ], [ 6.51399071, 2.45144999, 8.38128519 ], [ 3.9062252, 3.24723404, 7.20572223 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_575" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1005709690511279912992392
10057096905112799129923926433927300491825588985158751867697244783817722903301816196423589389595600615751858995718664736396928479227723320608645032275799856
2025-04-16T18:09:42
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.91913
[ [ -0.55616044, 0.02618379, 0.23012827 ], [ -0.24137534, 1.03385435, -1.25101433 ], [ 2.26811639, -0.41409298, -0.10135768 ], [ 1.13179582, 0.21004674, -0.27321433 ], [ -0.43269527, -0.02395135, 0.77230665 ], [ -1.11676447, -1.11323955, -0.63809995 ], [ 0.42380505, 0.65606073, 0.11443024 ], [ 1.08201057, -0.07722046, 0.24671001 ], [ 0.01307989, -0.08878831, 0.40950013 ], [ -0.79873547, -0.36496062, 0.45266434 ], [ -0.24347783, -0.14346523, 0.73354255 ], [ -0.33856094, -0.36867478, -1.49363331 ], [ -0.08135518, 1.7769377, 1.35743047 ], [ 1.15619247, -0.021074, 0.6811923 ], [ -0.28395267, -0.11193045, 0.50123587 ], [ 0.42087967, -0.31015561, 0.80119877 ], [ 0.8448155, 0.69821825, 0.47576355 ], [ 0.01696991, -1.32554256, 0.63680957 ], [ -0.1613809, 1.15817251, 0.90164999 ], [ -0.27935893, 0.18915993, -0.54098607 ], [ -0.73106077, 1.1682247, -1.14351953 ], [ 0.34759119, -1.26264325, 0.97093613 ], [ 1.93191726, 0.08354152, -1.09799086 ], [ -1.21866746, 1.18899616, -0.49980985 ], [ -0.12081263, -0.10110934, -1.02530061 ], [ 1.2994373, -0.18801176, 0.29394353 ], [ -0.19826752, -0.67876407, -0.37281527 ], [ -0.3865575, 1.03527425, -1.265637 ], [ -0.15351103, -1.27736306, 1.18439487 ], [ -0.10433892, -0.11828252, 0.30888011 ], [ -0.80229171, -0.29462469, -0.97556747 ], [ -0.29905825, -0.01527553, 0.18877642 ], [ -0.00491343, 0.8415396, -0.96263014 ], [ 0.18047857, 0.16701392, -0.21839746 ], [ -0.2281731, 0.47422756, -0.47859807 ], [ 0.31370542, 0.26971135, 0.79679543 ], [ -0.0022892, 0.5054731, -0.25950983 ], [ -1.12610832, -1.19242041, 0.02105082 ], [ -1.54474397, 0.16176702, 0.90881467 ], [ 0.08641264, -0.45697129, 1.41301031 ], [ 0.81371978, 0.50432809, 0.12441593 ], [ 0.03862773, -1.56230346, -0.6062736 ], [ -0.39001082, 0.51016181, 1.40515839 ], [ 0.52432209, -0.00124373, 0.29567782 ], [ -0.02733906, 0.01899394, 0.51316009 ], [ 0.37819062, -0.14849272, 0.32532303 ], [ -0.72011439, 0.12117169, 0.80769874 ], [ 0.14753862, -1.6416693, -0.57604482 ], [ 0.10652937, -0.02580732, 0.57391575 ], [ -0.24603118, 0.55825598, 0.30110106 ], [ -0.60867192, -0.72235721, 0.81402435 ], [ -0.57500653, -0.23461682, 0.63147298 ], [ 0.34756195, 0.35655961, -0.13268399 ], [ 0.28405777, -0.46254351, -0.09183902 ], [ 0.52155153, -0.16092816, -0.02296915 ], [ 0.49507514, -0.17608671, -0.04406299 ], [ 0.59302092, 0.02355346, -0.60837666 ], [ 0.16117056, -0.29282464, 0.68236454 ], [ -0.01053661, 0.47486367, 0.17246104 ], [ -0.0268128, -0.00516334, -0.22629481 ], [ 0.44110112, -0.00341921, 0.41561996 ], [ -0.88735672, -0.07788704, -1.17696677 ], [ -0.03836559, 0.22214078, 0.60718917 ], [ -0.30855672, 0.08446451, -0.78827791 ], [ -0.02525556, -0.31988831, -0.35468282 ], [ -0.64859494, 0.79311042, -0.89150892 ], [ -1.04115483, -0.0770745, -0.22183408 ], [ -0.2919753, 0.83802239, 1.13294586 ], [ 1.395317, -0.21384348, 0.0099563 ], [ -0.61259185, 0.47424114, -0.0651596 ], [ 0.12847919, -0.1002544, -0.1774197 ], [ 0.42342036, -0.5229026, -0.030499 ], [ 0.05110461, -1.12819471, 0.75031658 ], [ 0.33537425, 0.60714516, -0.10816285 ], [ 0.19241915, 0.43982494, -0.85761921 ], [ 0.30684137, -0.72991215, 0.49181246 ], [ -0.43081854, -0.0507599, 0.38155142 ], [ -0.70398466, 0.35877691, -0.64393941 ], [ -0.0807449, 0.7807958, 0.17564382 ], [ -0.34088289, -0.33728281, -0.35699523 ], [ -0.56808459, -0.22335251, -0.06767715 ], [ 0.18014098, -0.19398162, -0.15081513 ], [ -0.17678144, 0.1403839, 0.54962557 ], [ -0.84770574, 0.50218202, 0.27873506 ], [ 0.51056108, -0.60673961, -0.66613702 ], [ 0.57648371, 0.55298506, -0.07894829 ], [ 0.38332661, -0.73818671, 0.66681618 ], [ 0.29497289, -0.29607118, 0.1439444 ], [ 0.17349454, 0.88075684, -1.50589608 ], [ -0.06135214, -0.67895641, -0.75605527 ], [ -0.45466115, 0.63440802, -0.82345583 ], [ 0.13363077, 0.18709307, -0.78769876 ], [ 0.49581118, 0.20526865, 0.20082821 ], [ -0.19854871, 0.34233777, -0.46056396 ], [ -0.3130171, -0.25745282, -0.25969628 ], [ 0.17329892, -0.40353982, -0.72193961 ] ]
[ [ 0.03430786389989495, 0.0003508899098273498, -0.00022337086021221762 ], [ 0.0003508899098273498, 0.03092869579213873, 0.007733852322606555 ], [ -0.00022337086021221762, 0.007733852322606555, 0.03128200975431435 ] ]
true
null
null
null
null
null
2.307834
1.002996
null
CO_1089676888948568179209815
10896768889485681792098155718061666759070104855687974775087352465098060595242476839835397400744340639481145449608275690879257976472934957660800333558732236
10465485065449022688009285811798129705346446395986014332693813908940856730504535517443314553603889859753391257794042163973201955773126504490764594917198799
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.24363715, 1.39712241, 8.53730784 ], [ 1.03447594, 10.25248021, 6.55277188 ], [ 1.68046157, 5.64600943, 4.09466702 ], [ 2.28196058, 7.05333637, 1.01266678 ], [ 0.01472502, 5.03392681, 10.14969874 ], [ 9.28635896, 8.64549678, 4.74390401 ], [ 7.45636261, 0.4158258, 8.12408002 ], [ 5.7908659, 2.67993826, 6.26264484 ], [ 9.67523062, 2.40405734, 0.08824803 ], [ 9.7268101, 0.73408116, 5.37918604 ], [ 1.48915417, 9.9078433, 9.68907987 ], [ 5.97053718, 6.54478715, 4.55100412 ], [ 4.45587849, 10.65361633, 5.88185489 ], [ 5.99213969, 2.70480765, 10.06577815 ], [ 5.23981047, 6.48739651, 9.6386722 ], [ 10.84968543, 5.98176216, 7.00521524 ], [ 7.11273936, 4.88565584, 1.23999241 ], [ 3.95675285, 1.1199233, 3.01417532 ], [ 8.46193822, 7.90524328, 8.25988995 ], [ 10.15489776, 5.93143629, 2.02469877 ], [ 2.47679963, 2.10344844, 6.11095484 ], [ 4.21443703, 9.66948541, 0.0774811 ], [ 0.62279744, 2.67908707, 3.24401056 ], [ 9.64703896, 10.29875621, 11.23734733 ], [ 2.96036595, 7.57651884, 6.74949582 ], [ 2.64945792, 1.1900249, 11.26800169 ], [ 2.92641163, 4.29325729, 8.62094542 ], [ 3.54909668, 4.17764114, 0.77599427 ], [ 7.2954772, 8.24265397, 0.30627096 ], [ 7.44558775, 11.05302323, 2.27293161 ], [ 3.43689616, 8.5225358, 3.72224813 ], [ 8.58502145, 3.77407947, 4.68024348 ], [ 0.98910483, 5.09785516, 8.32584992 ], [ 7.58225012, 7.54596656, 5.06420061 ], [ 5.97357384, 0.34678295, 6.77689215 ], [ 10.67204929, 10.12185173, 5.33814769 ], [ 3.58193912, 8.51682865, 1.69319338 ], [ 0.21195528, 4.82302404, 3.11394787 ], [ 10.37263746, 2.25893384, 4.24577196 ], [ 3.70011438, 6.22756889, 7.9836943 ], [ 9.64770446, 7.60692294, 6.61079663 ], [ 8.04299283, 9.89798954, 7.98040114 ], [ 1.15343011, 6.45516111, 5.84429765 ], [ 8.56450148, 8.77550281, 10.1955832 ], [ 9.29325277, 1.070854, 7.30511276 ], [ 1.69576632, 8.77455861, 7.87874686 ], [ 3.79515923, 6.1330043, 11.25016411 ], [ 2.81511012, 0.18569474, 6.77918605 ], [ 10.05921585, 4.46492117, 0.328264 ], [ 1.92368064, 3.69148999, 4.82199804 ], [ 2.09423219, 4.2862691, 10.49072673 ], [ 4.02741254, 2.22921643, 10.36890777 ], [ 8.75136883, 0.65407957, 1.12313444 ], [ 5.43124182, 3.78284628, 0.85853957 ], [ 8.62467374, 9.42294452, 1.40729816 ], [ 0.09406756, 9.66483066, 11.13361135 ], [ 2.72485381, 5.21537138, 2.24696417 ], [ 2.51704617, 8.483745, 10.69468211 ], [ 6.66937528, 4.26623427, 5.30811271 ], [ 10.1308807, 7.38972559, 3.54160286 ], [ 8.41999226, 10.53046581, 4.04531618 ], [ 1.10406839, 0.7591649, 10.20178194 ], [ 3.29837835, 10.83630931, 10.00343175 ], [ 10.13117708, 6.35849273, 8.98764707 ], [ 9.74302836, 4.69748649, 6.05093043 ], [ 8.4403773, 6.6518096, 1.36432812 ], [ 6.24128399, 9.87502284, 1.08412056 ], [ 6.14190978, 5.56123256, 2.82442017 ], [ 5.30839187, 8.2120533, 3.74944914 ], [ 2.23522868, 9.03926066, 5.36901392 ], [ 9.71852401, 0.73580926, 10.08425484 ], [ 6.57085871, 6.25735655, 11.14280675 ], [ 4.51339398, 8.87909717, 6.56214731 ], [ 0.0634967, 10.57977961, 8.31891023 ], [ 4.85936222, 4.43770362, 9.60943493 ], [ 1.9310837, 1.34791749, 3.98374936 ], [ 1.77168508, 2.59346625, 7.97122568 ], [ 0.4615027, 6.29379012, 0.60144554 ], [ 3.54591851, 11.24079174, 1.26539191 ], [ 5.95181294, 1.00780504, 2.75822716 ], [ 4.41906289, 1.73046217, 5.04091068 ], [ 6.77888729, 6.98530502, 8.38249688 ], [ 6.56941306, 0.76938914, 9.82825978 ], [ 3.78658945, 6.56721128, 4.96521761 ], [ 0.32860457, 1.09720812, 6.45525118 ], [ 1.71369466, 7.38649338, 3.033332 ], [ 8.67505456, 4.51879863, 2.77232305 ], [ 10.64775896, 3.11854405, 9.60717537 ], [ 2.86573656, 2.37726885, 1.78841384 ], [ 7.72658668, 3.2349928, 11.31892463 ], [ 11.23290852, 2.02726434, 1.50894723 ], [ 3.90594366, 10.56335743, 3.99503812 ], [ 7.91146672, 1.9465303, 5.16279207 ], [ 5.4880568, 8.38592747, 10.48591779 ], [ 6.67532703, 2.69810361, 8.10020163 ], [ 4.02685411, 3.33751062, 7.08920471 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3222" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1004324678795140476553934
10043246787951404765539344953211779747370518775873509349674535350574223326297783013618219297689923024420481870629202625294189156785395900705996310597191600
2025-04-16T21:28:46
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.447075
[ [ 0.61128795, -0.08450808, -0.03080239 ], [ 0.36739286, -0.07322501, -0.4972992 ], [ 1.39272195, -0.43692635, -0.09048316 ], [ 0.20389795, -0.49993789, -2.0570772 ], [ 1.05957969, 0.15349709, -0.36853749 ], [ 0.90089291, 0.32545962, -0.11128517 ], [ -0.44853696, 0.02767609, 1.02429828 ], [ 0.48733481, 0.44947597, -0.00584595 ], [ 0.53653208, 0.20092556, -0.56814705 ], [ 1.12309471, -0.34105712, -0.01503721 ], [ 0.53854242, -1.14938017, 0.03576233 ], [ -0.99625763, -0.5991285, 1.06774752 ], [ 0.7407112, -1.0098989, -1.5924399 ], [ -0.58277768, 0.47171751, 0.40227404 ], [ -0.23958497, -0.44336923, 1.37407857 ], [ 0.76169703, -0.71091183, 0.14161431 ], [ 0.30711954, 0.58810236, -0.61126636 ], [ -0.05682047, 0.10941933, 0.60776454 ], [ -0.3768241, -0.19683336, -0.1586236 ], [ -0.28272036, 0.47159381, -0.57277373 ], [ -0.69592256, 1.2876667, 1.00026732 ], [ -0.18319621, -0.56344536, -0.04058477 ], [ 0.74365709, -0.57484518, 0.33214502 ], [ -0.78715579, 0.53462321, -0.16220654 ], [ -0.12971874, 0.51979699, -0.63781637 ], [ 1.16643858, 0.68103033, -0.7202337 ], [ -0.35700509, 0.20613397, 1.24970685 ], [ -0.1117725, 0.25875314, -0.09575914 ], [ -1.2885633, -0.47628733, -0.72091727 ], [ -0.13625203, 0.3050122, 0.27316564 ], [ 0.80978773, 0.26802375, 0.59170131 ], [ 0.37027246, 0.96852755, -0.6650493 ], [ -0.03157929, 0.71229051, 0.01393029 ], [ 0.11945537, 0.24454741, -0.09335639 ], [ 0.15519489, -0.37173839, 0.50592592 ], [ -1.29072575, -0.21983941, -0.82019032 ], [ 0.07595689, 0.18221162, -0.74061387 ], [ -0.33862867, 0.16374704, 0.44616452 ], [ 0.48877984, 0.36310824, -0.05259637 ], [ -0.22099902, 0.05807561, -0.51445739 ], [ 0.42231936, -0.011201, 0.98318022 ], [ -0.23818839, 0.70095192, -0.35764316 ], [ -0.66001163, 0.51378333, 0.72334409 ], [ 0.2220816, 0.30358559, 0.67637956 ], [ 0.91561056, 0.10688897, -2.05292056 ], [ -0.71424747, 0.81857859, 0.12468116 ], [ -0.32809709, 0.37387856, 0.55522716 ], [ -0.85947766, 0.65797742, 0.72593467 ], [ 0.48956541, -0.41104548, -0.14118159 ], [ -0.58395772, -0.7759022, -0.44481032 ], [ -0.28223442, -0.14809423, 0.4665001 ], [ 0.13910091, -0.90519355, 1.11048953 ], [ -0.80352248, -1.35041766, 0.44575438 ], [ -0.48270723, -0.10903423, -0.67324992 ], [ 0.99092692, 0.41932799, 0.24076809 ], [ 0.95546761, 0.2911363, -0.26162111 ], [ -0.15242088, 0.76366872, -0.01767958 ], [ -0.25450747, 0.47791554, 0.12905063 ], [ -0.33831226, -0.39347154, 0.51959695 ], [ -0.90899865, -0.87177085, -0.33631348 ], [ 0.213386, -0.13782304, -0.22478766 ], [ -0.62218487, 0.01871836, -0.16817287 ], [ 0.75661913, 0.36388601, 0.46279225 ], [ -0.1962535, 0.67615459, 0.12973586 ], [ -0.82923259, 0.02623593, -0.68784534 ], [ 1.0144796, -0.6038627, 0.19760172 ], [ -0.1560321, 0.31577193, 0.07140228 ], [ -0.15565299, -0.6449716, -0.44753248 ], [ -0.10491115, 0.41406803, -0.17354459 ], [ -0.31438051, -0.15099961, -0.0103261 ], [ -0.14883748, -0.19476304, 1.01043407 ], [ 0.47155731, 0.36606391, 0.00797158 ], [ -0.19477134, -0.5469901, 0.26557908 ], [ 0.30831015, -0.42437536, -0.51747786 ], [ 0.58098824, 0.4494298, -0.37636709 ], [ -0.27604425, -0.12050108, -1.80140853 ], [ 0.36804584, -0.81470586, -0.58641663 ], [ -0.44794289, -0.49790355, 0.48772466 ], [ -0.19353786, 0.7943563, 0.55126127 ], [ 1.04248928, -0.28674008, -0.29883359 ], [ -1.1809876, -0.16687703, -0.11882817 ], [ 0.13751987, -0.40243243, -0.65851533 ], [ -0.18715621, -0.13770646, -0.18460602 ], [ 0.37538963, 0.70288819, 0.36793097 ], [ -0.10955555, -0.35581341, 0.85403763 ], [ -0.49549952, -0.06494811, 0.33205736 ], [ -0.34198576, 0.09864956, 1.14054557 ], [ 0.03522745, 0.20630492, 0.14858205 ], [ -0.36858928, -0.96589658, -0.04013897 ], [ -0.59754501, 0.2705787, -0.68000773 ], [ 0.11207141, 0.31457231, 0.60672764 ], [ -0.92134284, 0.23751856, 0.74669637 ], [ -0.17287576, -0.01891655, 0.32875632 ], [ -0.11063271, 0.4582991, 0.1272692 ], [ 0.29115081, -0.35608614, 0.49057327 ], [ 0.4026571, -1.06869743, -0.99285687 ] ]
[ [ 0.059687109210375525, -0.0009708354371213654, -0.00327138675721213 ], [ -0.0009708354371213654, 0.046909765892397176, 0.0037201467819595836 ], [ -0.00327138675721213, 0.0037201467819595836, 0.041718458135174406 ] ]
true
null
null
null
null
null
2.250389
0.94254
null
CO_1320745809377577493797864
13207458093775774937978649754910802423998913983139099342600617371959300103758995114579929776129397117775984447266401632115425835076532813157118030933934399
2507846018861186535109025033341096534188907565541921495151582695051094116521187984051708029943856308796538672805092722325650086088142038063489385843343211
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.24643533, 1.50696728, 8.4164196 ], [ 1.10662014, 10.33099796, 6.47777818 ], [ 1.95595683, 5.69168973, 4.02776795 ], [ 2.26623018, 7.11679421, 0.9611103 ], [ 11.11716866, 5.05503263, 10.19314327 ], [ 9.19997238, 8.51586508, 4.70334501 ], [ 7.60577095, 0.34168068, 8.36066756 ], [ 5.91103494, 2.71965921, 6.42048079 ], [ 9.55687862, 2.3562702, 0.06678034 ], [ 9.64276568, 0.67544258, 5.44440981 ], [ 1.29754959, 9.70029046, 9.74570678 ], [ 5.88491579, 6.48193522, 4.32450101 ], [ 4.6302592, 10.7744869, 6.01684423 ], [ 5.78314062, 2.46305474, 10.31745903 ], [ 5.1754789, 6.46955088, 9.68535471 ], [ 10.88571533, 6.02498632, 6.9064765 ], [ 7.17366482, 4.67086397, 1.27876893 ], [ 4.15181849, 1.20443348, 2.97614337 ], [ 8.50379219, 7.81720995, 8.43290976 ], [ 10.16960046, 5.86321427, 2.09967547 ], [ 2.60505049, 2.15952088, 5.92671164 ], [ 4.66580624, 10.11670619, 0.0242909 ], [ 0.77304485, 2.68173252, 3.11036117 ], [ 9.41593606, 10.31623284, 11.19410764 ], [ 3.10294099, 7.55135523, 6.65180552 ], [ 2.15502611, 1.19148109, 0.25291274 ], [ 2.75318732, 4.29401965, 8.50162542 ], [ 3.52749836, 4.19558964, 0.45903954 ], [ 7.28315167, 8.05237212, 0.58366573 ], [ 7.55649318, 11.10411962, 2.36688781 ], [ 3.38654787, 8.96113094, 3.31262594 ], [ 8.70584363, 3.67740169, 4.75546298 ], [ 0.83306575, 5.14603543, 8.22372965 ], [ 7.50150441, 7.55401609, 4.66721779 ], [ 6.15284563, 0.51683951, 6.82226576 ], [ 10.67413325, 10.06205719, 5.59273369 ], [ 3.41179543, 8.84057908, 1.30812222 ], [ 0.27566248, 4.65284874, 3.02006532 ], [ 10.30060882, 2.07110551, 4.09237131 ], [ 3.66740279, 6.30556991, 8.19160414 ], [ 9.48418335, 7.56913141, 6.49473194 ], [ 8.06628129, 9.77290914, 8.1385789 ], [ 1.24409462, 6.49683743, 5.77699547 ], [ 8.52268467, 8.53900364, 10.37722038 ], [ 9.22677968, 1.07185315, 7.53291355 ], [ 1.85600685, 8.75109386, 7.74989032 ], [ 3.8062597, 6.20082503, 11.26155359 ], [ 2.95446597, 0.16993024, 6.61944855 ], [ 9.70992681, 4.50145965, 0.36693142 ], [ 2.08961709, 3.83002593, 4.83858597 ], [ 1.81947312, 4.4055993, 10.41874692 ], [ 3.53883233, 2.29836238, 10.57068153 ], [ 9.03738267, 0.71687588, 1.23615713 ], [ 5.44078028, 3.59280846, 0.91277628 ], [ 8.52334926, 9.4384481, 1.47031448 ], [ 11.18670741, 9.77351244, 11.20221382 ], [ 2.71522007, 5.22024762, 2.04776143 ], [ 1.80338958, 7.94457574, 10.48047723 ], [ 6.86933936, 4.3461221, 5.3899618 ], [ 10.35251935, 7.46307004, 3.52602302 ], [ 8.44324809, 10.61903288, 4.1835699 ], [ 0.93624239, 0.97656256, 10.07623488 ], [ 2.8945655, 10.63902806, 10.36376903 ], [ 9.95754174, 6.24711395, 8.84138982 ], [ 10.05814453, 4.49053933, 6.04541622 ], [ 8.26873154, 6.66594967, 1.57179373 ], [ 6.20290525, 9.84034603, 1.3522311 ], [ 6.1807221, 5.45829486, 2.78936654 ], [ 4.99908119, 7.93632783, 3.42731646 ], [ 2.42595725, 9.24589298, 5.17763061 ], [ 9.14755938, 0.65096327, 9.94445588 ], [ 6.56863903, 5.96418662, 11.15504528 ], [ 4.66137038, 8.90333437, 6.59078082 ], [ 0.17919147, 10.73748674, 8.29312259 ], [ 4.57708701, 4.31371845, 9.75516763 ], [ 2.13598, 1.32742313, 4.16790033 ], [ 1.58569486, 2.70628264, 7.84130156 ], [ 0.20545745, 6.34219302, 0.59476394 ], [ 3.60313728, 0.06953909, 1.35857475 ], [ 6.06274828, 1.13490527, 2.56928299 ], [ 4.67434974, 1.86262501, 5.06614148 ], [ 6.78575979, 7.02226417, 8.56573141 ], [ 5.99100197, 0.42583024, 10.26156583 ], [ 3.76374137, 6.20084815, 5.03925747 ], [ 0.3354347, 1.07479804, 6.22081478 ], [ 1.99057597, 7.51960575, 2.97308836 ], [ 8.79362681, 4.27341222, 2.74886544 ], [ 10.49720554, 3.06304975, 9.66319683 ], [ 2.83602152, 2.6098958, 1.8880441 ], [ 7.63929974, 2.8371521, 0.04419091 ], [ 0.2934705, 1.98425703, 1.23416483 ], [ 4.54415847, 10.67571893, 3.93423888 ], [ 7.97789323, 1.94996293, 5.33080206 ], [ 5.4656772, 8.37173222, 10.61100872 ], [ 6.51140542, 2.53839546, 8.39634284 ], [ 4.05547776, 3.46608166, 7.11827135 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_939" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4962163146157781760502874
496216314615778176050287452508521935911978708227249042084532028737349874713290613209870429532999818858498567476516323211928047968494341899643827079256479
2025-04-16T19:00:55
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.609195
[ [ -0.53870417, -0.48477449, 1.01232209 ], [ 0.21376015, 0.78118473, 0.80800044 ], [ -0.67875491, 0.11486537, -0.41570561 ], [ 1.07071025, 0.61377211, -0.27422524 ], [ -0.91274368, -0.09249734, -1.12539998 ], [ -0.71396719, 0.37346296, -1.35241451 ], [ 2.27164445, -0.7787584, 1.16623479 ], [ -0.20481298, -0.29622655, -0.93069219 ], [ 0.82961085, -1.62068402, -0.3900107 ], [ 0.65272755, -0.18099971, -0.02486798 ], [ -0.47416042, 0.35913689, -0.99869832 ], [ -0.26980125, -0.51004976, -1.00267127 ], [ 1.51077744, -0.38526386, -0.65636379 ], [ -1.07833109, -0.30335966, 0.91806554 ], [ 0.1858094, 0.17523379, 1.02497671 ], [ 0.1722524, -1.79938186, 0.52339529 ], [ 0.7130476, -0.21909667, -0.41438787 ], [ 0.64323764, 0.89928356, 0.57129288 ], [ -1.15156388, 0.66296723, 0.19333495 ], [ 0.71542557, 0.45837843, -0.1859635 ], [ -0.0478765, 0.40986601, -0.97707934 ], [ 1.35474341, 1.31432559, -0.02381999 ], [ -0.53605061, -0.04049679, -0.27666403 ], [ -0.32610962, 0.41690556, -0.50667759 ], [ 0.61153734, 0.26160228, 0.14861216 ], [ 0.21633867, 0.02813617, -0.26342737 ], [ -0.30048026, -0.22065441, 1.34669887 ], [ -1.27922617, -0.93580352, -0.13524099 ], [ -0.26545595, 1.02532619, -0.99172738 ], [ -0.31627929, 0.66967978, -0.20144295 ], [ 0.99114205, -0.37609916, -0.74247468 ], [ 0.18481623, 0.03694093, 0.14272749 ], [ 0.20224784, 0.13105637, -0.68137819 ], [ 0.9892969, 0.38208791, 0.66359607 ], [ -1.57724377, 0.02912026, -0.73392661 ], [ 0.44798193, 0.56077642, 0.12433629 ], [ -0.56069359, -0.41909252, 0.49643277 ], [ -0.35342588, 0.40955078, 0.35371056 ], [ -0.45476564, -1.00984414, 0.33579352 ], [ 0.30924576, 0.57201149, -0.37541097 ], [ -0.43059861, 0.87619757, -0.40937692 ], [ 0.25872689, -0.36693914, -0.45620539 ], [ 1.62292252, 0.19185395, -0.50238887 ], [ 0.36618531, -0.16568518, 1.10418188 ], [ -0.03027084, -0.26825752, -0.89273666 ], [ -0.42207121, 0.36537558, 0.07025715 ], [ -0.31459056, 0.01949895, -0.20325746 ], [ -1.36233379, -0.30079986, 0.39869181 ], [ -0.16064761, 0.77248673, -0.19629219 ], [ 0.59995877, 0.61566626, 0.76291442 ], [ 0.45861656, 0.98940619, -0.5914861 ], [ -0.11471676, 0.26504171, 0.09168312 ], [ 0.44583038, -0.27073939, -0.31173893 ], [ 0.35413356, -0.43692336, 0.15319258 ], [ 0.35721568, -0.13803127, 0.25502116 ], [ -0.40488424, -0.66560061, 0.37489034 ], [ 0.03972801, 0.10150766, 0.24786639 ], [ -0.64669476, -0.59271813, 0.34708905 ], [ -0.11138689, -0.84308223, -0.32994452 ], [ 0.05564876, 0.23944549, 0.92026871 ], [ 0.9722539, -0.64719981, 1.28685228 ], [ 1.26863921, -0.36021902, 0.27130602 ], [ 0.06372784, 0.93967556, -0.22670531 ], [ -0.10867004, 0.33180552, 1.01992037 ], [ 0.54137301, 0.8042246, 0.45328934 ], [ -0.06170749, 0.03554704, -0.06625971 ], [ -0.15194241, -0.85287172, -0.618236 ], [ -0.3876034, -0.06577375, 0.52287175 ], [ -0.79768095, 0.92471644, -0.36492622 ], [ -1.10038405, 0.05029421, 0.9682142 ], [ 0.03067875, 1.33586863, -0.23632704 ], [ 0.40862877, -0.31949118, 0.34336378 ], [ -0.59287063, -0.62004995, 0.47448017 ], [ 0.43943318, -0.48902861, -0.41687204 ], [ -0.02143148, -0.66365155, -0.13949799 ], [ 0.08081449, -0.43317865, 0.20996649 ], [ -0.36125066, -0.71608859, -0.05958381 ], [ 0.21023437, 0.33728846, 0.52311681 ], [ -0.49500166, -0.83670458, -0.55148328 ], [ -0.19435427, -0.28168621, -0.09736431 ], [ -0.28029389, -0.04828365, 0.71632809 ], [ 0.13808045, -0.06651597, -0.6826103 ], [ -0.36444121, 0.37707984, 0.0071523 ], [ -0.73643644, -0.05075418, -0.32502575 ], [ 0.01557945, -0.09181404, -0.03827849 ], [ 0.12728772, -0.60436133, 0.37149327 ], [ -0.27322604, -0.47852926, 0.33938311 ], [ 0.07922519, -0.52639821, -0.83697911 ], [ 0.04244771, 0.6029068, -0.25087531 ], [ -0.64141373, 1.01407403, -0.03372108 ], [ 0.34974703, -0.32708015, -0.24382578 ], [ -0.10639106, -0.54764592, -0.05099573 ], [ -0.07038491, 0.19005948, 0.63237506 ], [ -0.28522909, 0.41182447, 0.1020656 ], [ -0.39005622, 0.14481692, -0.59948504 ], [ -0.07665757, 0.10508142, 0.47702001 ] ]
[ [ 0.01903366901257932, -0.0050333692773355445, 0.0010086504003491699 ], [ -0.0050333692773355445, 0.024520168712974896, 0.006035526205076928 ], [ 0.0010086504003491699, 0.006035526205076928, 0.022175999480169174 ] ]
true
null
null
null
null
null
2.669632
0.963709
null
CO_1985892880403413927009538
1985892880403413927009538193372084826786557770545550120461489872480943684042637766303117464133810551123274597970569312522437094198977033522032072703080143
11924300934378862235317420473355277748002398015244180784746489925756105798603276484021616558230363635784631675761212031404684965129442833994446573471208950
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.32331641, 1.5527773, 8.55859482 ], [ 0.92714113, 10.32115473, 6.39560902 ], [ 2.01759287, 5.67259423, 4.1231179 ], [ 2.15861066, 6.95760608, 1.08525782 ], [ 10.96413033, 5.22915888, 10.28278789 ], [ 9.17212582, 8.56444902, 4.8419513 ], [ 7.4868331, 0.3607678, 7.87123627 ], [ 5.84652969, 2.68530224, 6.22676359 ], [ 9.67515064, 2.46478261, 0.21175373 ], [ 9.69602431, 0.88032527, 5.44287806 ], [ 1.38151188, 9.9515177, 9.77568114 ], [ 5.97845891, 6.4554508, 4.70160309 ], [ 4.38113903, 10.62218567, 6.03948973 ], [ 6.3791141, 2.5792599, 9.93436997 ], [ 5.21988122, 6.38472733, 9.50480336 ], [ 10.85840103, 6.01068061, 7.08228564 ], [ 7.1626585, 4.97603699, 1.34693658 ], [ 3.99524862, 0.99086816, 2.88526202 ], [ 8.43574419, 7.88216521, 8.24972236 ], [ 10.08460209, 5.93122363, 2.14810352 ], [ 2.50908455, 2.15638724, 5.9184942 ], [ 4.09832533, 9.38692538, 0.18902495 ], [ 0.66216468, 2.81980825, 3.28262393 ], [ 9.28038795, 10.52472128, 11.00313027 ], [ 2.84728004, 7.57752423, 6.82632967 ], [ 3.00003468, 1.21475131, 11.05158597 ], [ 2.91537732, 4.17781369, 8.57257866 ], [ 3.77253978, 4.23075793, 0.64994157 ], [ 7.18296989, 8.10077037, 0.39606457 ], [ 7.37272435, 10.9083324, 2.25069204 ], [ 3.52968111, 8.58912943, 3.72724231 ], [ 8.58831416, 3.86700411, 4.80150718 ], [ 0.99861576, 5.30126082, 8.790075 ], [ 7.63950934, 7.32177559, 5.12183257 ], [ 5.94002794, 0.45466905, 6.66244216 ], [ 10.46666209, 10.1469869, 5.44893937 ], [ 3.76155862, 8.22553762, 1.75424561 ], [ 0.34553794, 4.88522486, 3.05266373 ], [ 10.32315497, 2.58286678, 4.40248277 ], [ 3.54654186, 6.1423113, 8.15223033 ], [ 9.879774, 7.65491028, 6.67814038 ], [ 7.99771678, 9.75536635, 7.55946153 ], [ 1.09934136, 6.44831477, 5.96202653 ], [ 8.28903432, 8.77998546, 10.0292314 ], [ 9.38273855, 1.1917317, 7.4095523 ], [ 1.67498917, 8.79006865, 7.90642223 ], [ 3.50789268, 6.03857691, 11.11407875 ], [ 2.85759967, 0.25730294, 6.67897073 ], [ 9.76000444, 4.53445901, 0.55240637 ], [ 1.85358516, 3.77016987, 4.7948096 ], [ 2.64165061, 3.25876469, 10.44426504 ], [ 4.7769335, 1.55416619, 10.3161891 ], [ 8.68314918, 0.67951929, 1.12860128 ], [ 5.59043187, 3.83745109, 0.97561133 ], [ 8.49669276, 9.44421586, 1.19029534 ], [ 11.1419303, 9.93818475, 10.93336686 ], [ 2.86433826, 5.22270251, 2.19871761 ], [ 2.28063933, 8.49962677, 11.00168451 ], [ 6.67964223, 4.47547657, 5.54872586 ], [ 9.98300717, 7.51245952, 3.40825959 ], [ 8.22339237, 10.38391093, 3.96150877 ], [ 1.23598017, 0.88283511, 9.98475226 ], [ 3.25559582, 10.59190427, 10.10703177 ], [ 9.82370858, 6.23174984, 8.85575036 ], [ 9.75199456, 4.65539721, 6.14751383 ], [ 8.39712911, 6.73366923, 1.289589 ], [ 6.02470682, 9.67833832, 1.27400633 ], [ 6.2307585, 5.79302713, 2.87395671 ], [ 5.40843486, 8.19373433, 4.08997806 ], [ 2.34726967, 9.14081898, 5.31810424 ], [ 9.96394463, 0.87529779, 10.12161981 ], [ 6.48042793, 6.13887188, 11.13955529 ], [ 4.47769603, 8.84227749, 6.81656031 ], [ 0.178787, 10.82207962, 8.21201614 ], [ 5.0381312, 4.33180654, 9.53359481 ], [ 2.01579804, 1.43292923, 3.89559593 ], [ 1.59730074, 2.87037725, 7.71165739 ], [ 0.28431022, 6.34071429, 0.52436471 ], [ 3.59271533, 11.20078743, 1.26417862 ], [ 5.96342086, 0.96221028, 2.62649733 ], [ 4.4649785, 1.94493759, 4.8494126 ], [ 6.78628367, 6.85678305, 8.38498338 ], [ 7.29923318, 0.44919314, 9.76907182 ], [ 3.73329716, 6.53394613, 5.07783618 ], [ 0.39522426, 1.04368856, 6.15394924 ], [ 1.76738993, 7.4761235, 3.07810185 ], [ 8.70024298, 4.65602374, 2.96621834 ], [ 10.79964077, 3.26772727, 9.93170776 ], [ 3.14445337, 2.35293478, 1.52989116 ], [ 7.78319388, 2.99918655, 11.25506946 ], [ 11.04735279, 2.35712366, 1.65964579 ], [ 4.05528947, 10.5886613, 4.04565006 ], [ 7.89847874, 1.99584183, 5.1724112 ], [ 5.36557574, 8.23507484, 10.43703327 ], [ 6.87415193, 2.48689041, 8.0058395 ], [ 4.03362329, 3.29007266, 6.98693353 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3956" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4963534544928667202187777
4963534544928667202187777049547492841433797113478801040856460267648552645530286967238145213448758662922168021828183440562493860923186168010838105040537849
2025-04-16T20:56:28
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.112508
[ [ -0.42554691, -0.35077635, 0.59084186 ], [ 0.10218142, -1.40888016, 0.78486316 ], [ 0.27446263, 1.10413488, -0.17345249 ], [ -1.8380201, 0.51566315, 0.34283689 ], [ 0.58606979, -0.90018579, 0.24699657 ], [ -0.51460975, -0.5143925, 0.09108095 ], [ 0.27719546, 1.1168721, -0.79659539 ], [ 0.18414521, -0.3454505, 0.44847992 ], [ -0.46483971, 1.85463905, -1.25425746 ], [ 0.56104359, 0.22725113, -0.91959392 ], [ -0.51375364, -1.37546232, -0.48699272 ], [ 0.22356118, 0.50556767, 0.25181675 ], [ 0.48205768, -0.8846264, 0.70683785 ], [ 0.53237891, 0.85958073, -0.04215517 ], [ 0.15395685, -0.17215103, 0.32914868 ], [ -0.0557311, 0.88542374, -1.76131515 ], [ 0.69701509, 0.55487577, -0.92421964 ], [ -0.7312825, -0.26463885, -0.6181364 ], [ -0.87220802, -0.16853019, -1.00973485 ], [ -0.22265192, 0.16539379, -0.66269952 ], [ 0.55571401, 0.68173152, -0.7300296 ], [ -0.33634548, 1.56987704, -0.81772955 ], [ -0.78563343, 0.92692429, -0.46127034 ], [ -1.12648341, -0.8682936, 0.4842366 ], [ -0.35072439, 0.56879408, 0.36378254 ], [ 0.15981412, -1.15513779, -0.39660948 ], [ 0.02046638, 0.10630722, 0.8720619 ], [ 0.18857368, -1.04021414, 0.90494915 ], [ -0.37115755, 0.00368284, 0.98055018 ], [ 0.04025976, 0.53606649, 0.53239974 ], [ 0.29656313, 0.28027574, -0.7345033 ], [ 0.59900263, 0.1928834, 0.60690609 ], [ -0.03887386, 0.05997078, 0.52959386 ], [ -0.24334081, 0.01105102, -0.33232133 ], [ -0.71713983, 0.06788472, 0.21627245 ], [ -0.21706241, -0.44027559, -0.05915524 ], [ 0.67520211, 0.08885836, 2.56201448 ], [ 0.38856134, -0.35684477, 0.49607792 ], [ -0.31895897, 0.11177045, 0.68653836 ], [ 0.48909534, -0.34988402, 0.05323483 ], [ 0.36837903, -0.53068564, 1.03309481 ], [ 0.19368813, -0.36662452, -0.3815554 ], [ -0.7731058, -0.81168827, -0.5420834 ], [ 0.13470553, 0.55917568, 0.62586487 ], [ -0.74625474, 0.08447793, -0.14297671 ], [ -0.35495387, 1.04204216, 0.66340153 ], [ -0.25950816, 0.40914939, -0.08568665 ], [ 0.4774557, -0.13653304, 0.43644253 ], [ 0.59521265, 0.50459796, -0.54639646 ], [ -0.17737486, -0.66097758, 0.48888113 ], [ 0.72589152, 0.27867784, -0.44560718 ], [ -0.08140653, 0.19330369, -0.17686888 ], [ -0.0568959, -0.76931696, -0.18709289 ], [ -0.71542813, -0.05233649, 0.92929748 ], [ 0.51359696, -0.65298038, -0.98683071 ], [ 0.80987033, 0.18116755, 0.12964895 ], [ 0.44687431, -0.60926314, -0.44046869 ], [ -0.95617206, 0.51020109, -0.97556235 ], [ -0.37175571, -0.2866294, 0.05938632 ], [ 0.0285282, 0.22938227, 0.26815919 ], [ -0.36438297, 0.16703308, -0.20578591 ], [ 0.63658121, -0.31389417, -0.08358388 ], [ 0.17338382, 0.47387357, 0.15298489 ], [ -0.43294966, 0.38710044, 0.54788925 ], [ 0.25900058, -0.48863779, 0.14859221 ], [ 0.64226128, -0.39965095, 1.01646694 ], [ 0.90366181, 0.3738156, 1.08263856 ], [ 0.40035355, -0.68740442, -0.06653798 ], [ -1.15775937, 0.98627394, 0.08999742 ], [ 0.03534798, 0.08798534, 0.38013117 ], [ -0.41438506, -0.56428139, 0.51712383 ], [ -0.60259368, 0.01750328, -0.2351662 ], [ 0.77073275, 0.08135141, -0.21975558 ], [ 0.45240436, 0.2589148, -0.6723416 ], [ -0.39839267, -0.40492211, -0.32112262 ], [ 0.15790064, -0.86594376, 0.62345735 ], [ -0.36526919, -0.08487244, 0.6043411 ], [ 0.50751826, 0.22001203, -0.0400049 ], [ -1.19220273, 0.93326162, -0.21539671 ], [ 1.49330616, 0.02275227, -0.2670618 ], [ 0.57078799, 0.0494322, -0.14086966 ], [ 0.74081549, 0.51493083, -0.69177724 ], [ -0.13793533, -0.52540229, 0.8735699 ], [ -0.12427844, -0.49675109, 0.90819952 ], [ -0.05754456, 0.73507924, -0.27360638 ], [ 0.41642891, -0.03819156, 0.09105873 ], [ -0.50416705, 0.46642136, -0.06247409 ], [ 0.23731155, -0.83793243, -0.20392386 ], [ 0.20128851, -0.17129257, 0.44576743 ], [ -0.26619813, -0.95542927, -0.43176313 ], [ -0.04456867, -0.16026403, -0.18136703 ], [ -0.10933694, 0.35336516, -0.70995817 ], [ 0.52089772, 0.30918643, -0.42098542 ], [ 0.31622023, -1.08138812, -1.28567705 ], [ -0.27540368, -0.06241113, -0.96952027 ], [ -0.08268933, 0.18909495, -0.32375772 ] ]
[ [ 0.034708889655519305, -0.001602445957998091, -0.0026313222620206146 ], [ -0.001602445957998091, 0.02865403086276267, 0.004861097296570913 ], [ -0.0026313222620206146, 0.004861097296570913, 0.02649671321430382 ] ]
true
null
null
null
null
null
2.650983
0.962679
null
CO_1907058701229250419110185
190705870122925041911018552537487899393050051907833155848064634167119959417794654300578818024467932320207613594321821551321769154081899154482250448712055
6665951676046443823800826685832405230847467651810385078898273799833625862220713106849243369817328462746116302348732543528861044894895261888417144115553691
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.25569021, 1.52899385, 8.48187495 ], [ 0.96743151, 10.34030032, 6.39033489 ], [ 1.88374816, 5.57786264, 3.92293062 ], [ 2.29403358, 7.01498901, 0.9321497 ], [ 10.97986288, 5.12672943, 10.20646761 ], [ 9.24153767, 8.5723396, 4.73025224 ], [ 7.5833577, 0.3578637, 8.26142681 ], [ 5.90718403, 2.68065123, 6.39451232 ], [ 9.77735792, 2.27548382, 0.27075135 ], [ 9.58143044, 0.71919107, 5.44531754 ], [ 1.48805429, 10.06717588, 9.75951614 ], [ 5.95922292, 6.52868831, 4.40964542 ], [ 4.48860934, 10.88654896, 5.98013569 ], [ 6.14043807, 2.61535211, 10.25893341 ], [ 5.18550261, 6.48947594, 9.59853409 ], [ 10.92461183, 5.96426117, 7.08058825 ], [ 7.19814605, 4.86729494, 1.28878924 ], [ 3.97662148, 1.03180862, 3.07692551 ], [ 8.52329556, 7.88233878, 8.34175706 ], [ 10.18719729, 5.90591183, 2.05718331 ], [ 2.34746397, 2.10133185, 6.00330915 ], [ 4.21254296, 9.56574399, 0.22310673 ], [ 0.73116346, 2.59882762, 3.17298175 ], [ 9.55491917, 10.45040055, 11.14862357 ], [ 2.84065146, 7.59882752, 6.68719915 ], [ 2.61122238, 1.34772024, 0.07755055 ], [ 2.83275159, 4.27354353, 8.52498344 ], [ 3.66899222, 4.24199458, 0.38748912 ], [ 7.29031331, 8.11919993, 0.24008826 ], [ 7.40061102, 10.92164304, 2.27755883 ], [ 3.46517484, 8.49745977, 3.69792834 ], [ 8.54018611, 3.81327552, 4.75177532 ], [ 0.92122133, 5.26805459, 8.47359463 ], [ 7.64433187, 7.44035622, 5.07978124 ], [ 6.16701709, 0.46395747, 6.79401677 ], [ 10.52083082, 10.21256416, 5.43122856 ], [ 3.56018797, 8.39100651, 1.61784835 ], [ 0.22228591, 4.73713788, 3.06228206 ], [ 10.29196222, 2.14261809, 4.12437684 ], [ 3.52815808, 6.28382702, 8.10418737 ], [ 9.81400244, 7.75589102, 6.60233844 ], [ 7.95508232, 9.8001336, 8.03379788 ], [ 1.30396756, 6.4006901, 5.95064271 ], [ 8.67418615, 8.66600236, 10.20986229 ], [ 9.40331097, 1.04772415, 7.44959672 ], [ 1.6865094, 8.75476101, 7.80106896 ], [ 3.73882157, 6.15530664, 11.15384582 ], [ 2.70072572, 0.15082352, 6.62292514 ], [ 10.03896394, 4.33514615, 0.61268377 ], [ 2.0397946, 3.72498309, 4.68344091 ], [ 2.06511864, 3.79689379, 10.4897593 ], [ 4.21075334, 2.0999109, 10.65342487 ], [ 8.78852964, 0.74385732, 1.25583781 ], [ 5.61458058, 3.79496822, 0.62535214 ], [ 8.55530619, 9.50077253, 1.39093194 ], [ 11.30251173, 9.78554771, 11.07611263 ], [ 2.7845627, 5.27943206, 2.05185083 ], [ 2.48539163, 8.49017985, 10.80610711 ], [ 6.68595619, 4.3813331, 5.40282311 ], [ 10.05098119, 7.39431383, 3.41611833 ], [ 8.39042191, 10.51256433, 4.10369622 ], [ 1.07646824, 0.96688236, 10.10142307 ], [ 3.22387477, 10.88243486, 10.25647093 ], [ 9.90265448, 6.25105471, 8.85783693 ], [ 9.77376169, 4.79699224, 5.97136911 ], [ 8.45151934, 6.64961529, 1.11649577 ], [ 6.12304359, 9.79515426, 0.99753322 ], [ 6.05117197, 5.62374166, 2.72588231 ], [ 5.52333759, 8.15516819, 3.54039581 ], [ 2.02232851, 9.0379692, 5.14505396 ], [ 9.73683415, 0.83119615, 10.04782501 ], [ 6.58516125, 6.15657317, 11.09963675 ], [ 4.29190408, 9.00456277, 6.57223423 ], [ 0.1717083, 10.73424399, 8.31573864 ], [ 4.73014279, 4.43857815, 9.60889259 ], [ 1.96752317, 1.30053538, 3.95262096 ], [ 1.52512334, 2.78545751, 7.72525013 ], [ 0.26279279, 6.36716754, 0.47727026 ], [ 3.62256746, 11.22715583, 1.42888991 ], [ 5.87156856, 0.87125302, 2.7752233 ], [ 4.34273298, 1.65252834, 5.17079436 ], [ 6.82929121, 6.90350102, 8.51362964 ], [ 6.78552708, 0.74112304, 9.97607745 ], [ 3.74362575, 6.69209171, 4.70641894 ], [ 0.3408338, 1.03033148, 6.28964271 ], [ 1.69785662, 7.40047847, 2.95069153 ], [ 8.70129641, 4.45871564, 2.88002289 ], [ 10.55198788, 3.24350775, 9.67178871 ], [ 2.96656084, 2.53648122, 1.73015944 ], [ 7.88241219, 3.21535993, 0.04120614 ], [ 0.16548112, 1.99033828, 1.38278906 ], [ 4.07932126, 10.48344965, 4.10509633 ], [ 7.83396907, 2.02104113, 5.45156465 ], [ 5.42693149, 8.37196709, 10.51257758 ], [ 6.67634907, 2.70642471, 8.26876349 ], [ 3.97022119, 3.2181572, 7.12563862 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1915" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4968199624299843009916195
4968199624299843009916195983734117734448290616835918739396069943363676626568861436079585966855924436277454763383196726990812296732954762618045442022582062
2025-04-16T18:09:42
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.650559
[ [ 0.78046848, -0.34584549, 0.05838316 ], [ 0.46594671, -0.03447112, 0.83274521 ], [ -0.74283247, 0.15976954, -0.78715843 ], [ 0.72214269, 0.57460101, 1.48350883 ], [ 0.0515156, 0.15793445, -0.62177102 ], [ 1.16198354, 0.27364158, 0.33313655 ], [ -0.25329163, -0.11566801, -0.15192516 ], [ 0.22926642, 0.72791437, 0.18368382 ], [ -0.75908072, 0.23218615, 1.49236799 ], [ -0.47761732, -0.09527295, 1.47664327 ], [ -0.93615405, 0.39961857, -0.62249892 ], [ -0.37917968, -0.73747023, -0.37852137 ], [ -0.7033634, -1.08912646, -0.46537593 ], [ -0.77921357, -1.29145407, -1.53679672 ], [ 1.00080891, 0.30690438, 1.45779097 ], [ 0.30724047, 0.27698232, -0.89986309 ], [ 0.50641519, 1.11655381, -0.16862874 ], [ -0.0677429, -1.17458806, 0.33676785 ], [ 0.27195934, 0.22138834, -0.05519402 ], [ -0.7072337, 1.29740688, -0.08532458 ], [ 0.78359509, -0.33710914, 0.74186086 ], [ 0.17211899, -0.084167, 0.06423648 ], [ 0.175026, 0.51638801, 0.5253741 ], [ -1.14316614, -0.3238254, 0.76665157 ], [ -0.27222621, 0.43005998, -0.02810608 ], [ -0.28419022, 1.02134556, -0.75122464 ], [ -0.79484623, -0.9507237, 0.08431025 ], [ -1.78715098, 0.84191546, -0.69584343 ], [ -0.43458689, -0.46698875, -0.71088879 ], [ 0.16325603, 1.08857261, -0.06910104 ], [ 0.44203179, 0.12605463, 0.98887131 ], [ -0.7458159, 0.09655015, 0.03169898 ], [ 0.19539015, -0.1755901, 0.44027914 ], [ -1.11781418, -0.16553199, 0.17767711 ], [ -0.6163882, 0.0296336, -0.70113408 ], [ -0.4325386, 0.41105022, -0.35892219 ], [ -0.29377142, -1.37305607, -0.44272704 ], [ 0.34349383, -1.0020697, -0.37782218 ], [ 0.0443138, 0.48102116, -0.58301076 ], [ 0.3011484, 0.28450249, 0.54973 ], [ 0.00012196, 0.38038037, 0.1815034 ], [ 0.43130293, 0.36235184, -0.22393262 ], [ 0.3279514, 0.17737055, 0.80924265 ], [ 0.25541296, -0.20637295, 0.80140873 ], [ -0.17154192, -0.3954398, -0.7764596 ], [ -0.25773583, 0.36534087, 0.32359492 ], [ 0.26642965, -0.43468624, -0.30067568 ], [ 0.02083078, 0.03035393, -0.44068295 ], [ -0.20303461, -1.11323858, -0.69411397 ], [ 0.35617398, -0.14431733, 0.12226022 ], [ -0.59344012, 0.05884652, -0.015463 ], [ 0.19750925, 0.19824108, 0.1799547 ], [ -0.46639218, -0.85151643, -0.28959673 ], [ 0.93098574, -0.6566497, 0.71662665 ], [ -0.08236698, -0.01482836, 0.47464476 ], [ 1.35634497, -0.29893226, 0.04400291 ], [ -0.38641158, 0.15919439, -0.15974115 ], [ -0.33341513, 0.09737835, -0.38502002 ], [ 0.24721565, 0.5654142, 0.2203808 ], [ 0.40772959, 0.2506181, -0.55711408 ], [ -0.17708502, 0.46991136, -0.48611766 ], [ 0.00366458, 0.1684779, 0.75736162 ], [ 0.88282987, 0.60719167, 0.47878199 ], [ 0.21725537, 0.17110975, 0.04365397 ], [ -0.86083373, -1.16193231, 0.05666437 ], [ -0.1245436, 0.05129253, -0.06040823 ], [ 0.03326687, -0.16766919, -0.44997529 ], [ 0.13896018, 0.10057348, -0.44882231 ], [ -0.11011399, 0.18799768, 0.01277106 ], [ -0.46747098, -0.43529223, 0.65501356 ], [ 0.0990914, 0.71656155, -0.26636497 ], [ 0.12541067, 0.93058114, 0.45654502 ], [ 0.59286282, 1.19348635, -0.86721192 ], [ 0.31558938, -0.77256768, -0.2329023 ], [ -0.42711728, -0.5215233, -0.26329894 ], [ -0.43435522, 0.14460646, 0.20209755 ], [ 0.84472386, 0.21075957, -0.43997107 ], [ 0.53375137, -0.10154595, 0.02720351 ], [ 0.47309074, -0.20851181, -0.34772689 ], [ 0.3136545, -0.30868987, -0.25122315 ], [ -0.15412782, -0.13308074, -0.15735787 ], [ -1.32913888, -0.4227227, -0.03436929 ], [ 0.25152126, 0.08026943, 0.52744804 ], [ 0.5322787, 0.01127811, 0.60851596 ], [ -0.63236897, 0.25299477, -0.86808988 ], [ 0.12361507, -0.52168295, -0.80828279 ], [ 0.28715619, 0.10481462, 0.09156542 ], [ 0.08613374, 0.03722684, -0.68457374 ], [ -0.33056047, 0.00486052, -0.13261629 ], [ 0.0784, 0.395476, 0.79871559 ], [ 0.38404358, -0.20799795, 0.65549718 ], [ 1.05907769, 0.4167843, 0.23879362 ], [ 1.14291906, -0.66229006, -0.19513875 ], [ 0.11385874, -0.95516126, 0.2342383 ], [ 0.3434465, 0.4800491, -0.24820237 ], [ -0.66299353, 0.02543145, -0.07384162 ] ]
[ [ 0.05378629418332853, -0.0007784082315327218, -0.006155735367724573 ], [ -0.0007784082315327218, 0.04526324979938192, 0.00403572613409589 ], [ -0.006155735367724573, 0.00403572613409589, 0.04121577211445476 ] ]
true
null
null
null
null
null
2.153316
0.892877
null
CO_2655481424124853462926524
2655481424124853462926524852812333256997240811147387481282123493058307727006194338992702495835099098455379241624503768071399570637932809591319708130808359
3239409927623008132112959164212831177891388355908140556722147071504661168946549934999193485474129005528083846722043926004889247747882926154282737892076565
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.24387258, 1.46155289, 8.33579523 ], [ 1.0659696, 10.26501262, 6.33004128 ], [ 2.05159478, 5.66181189, 4.04058541 ], [ 2.19834102, 7.10474149, 0.75371244 ], [ 11.27603571, 5.10548561, 10.25036283 ], [ 9.1257398, 8.41917733, 4.7977494 ], [ 7.54159006, 0.39655129, 8.49243908 ], [ 5.91491089, 2.50796519, 6.38353999 ], [ 9.76873058, 2.36188547, 11.26344948 ], [ 9.68986093, 0.62153816, 5.33937808 ], [ 1.37786874, 9.68106478, 9.61252167 ], [ 5.78331872, 6.51543579, 4.40584028 ], [ 4.52791755, 10.67088246, 6.13179351 ], [ 5.94715253, 2.6340546, 10.33435638 ], [ 5.15801179, 6.50656747, 9.57511738 ], [ 10.91029921, 6.06841113, 7.07786644 ], [ 7.18277615, 4.77057082, 1.3007068 ], [ 4.09226969, 1.29108903, 3.09353825 ], [ 8.45370209, 7.91081719, 8.45009499 ], [ 10.19920141, 5.69645913, 2.15214761 ], [ 2.35203499, 2.15769354, 5.97488795 ], [ 4.6425759, 10.12865999, 0.06742714 ], [ 0.8104923, 2.61580983, 3.05586897 ], [ 9.45889556, 10.39568471, 11.19217788 ], [ 2.92112039, 7.53189423, 6.57854683 ], [ 2.29385503, 1.16447076, 0.16233208 ], [ 2.9160938, 4.33433087, 8.54174188 ], [ 3.62234245, 4.2080594, 0.61170943 ], [ 7.28870519, 8.08975397, 0.5704267 ], [ 7.56283275, 10.99764756, 2.42487777 ], [ 3.31203103, 9.00675425, 3.18257505 ], [ 8.61119645, 3.79163234, 4.83405041 ], [ 0.97299069, 5.31362295, 8.33758111 ], [ 7.41681534, 7.54979368, 4.84903182 ], [ 6.09810022, 0.36234624, 6.93059224 ], [ 10.63352553, 10.01324903, 5.41890734 ], [ 3.35349401, 8.97715942, 1.17829213 ], [ 0.26277659, 4.72901494, 3.16819411 ], [ 10.41691505, 2.05035374, 4.18572806 ], [ 3.61402973, 6.18198252, 8.00948671 ], [ 9.57617409, 7.64476795, 6.6817024 ], [ 7.80520142, 9.79423917, 8.09860337 ], [ 1.09859429, 6.4931227, 5.68783145 ], [ 8.43307608, 8.7381213, 10.35254767 ], [ 9.34758737, 1.09523406, 7.37870058 ], [ 1.59363155, 8.66679804, 7.64108584 ], [ 3.82220332, 6.30689728, 11.26742298 ], [ 2.88656605, 0.14393787, 6.81059417 ], [ 9.97515579, 4.41043951, 0.51664226 ], [ 1.91188748, 3.70332438, 4.73208842 ], [ 2.04185975, 4.36853535, 10.51928389 ], [ 3.78011744, 2.2155403, 10.71159826 ], [ 8.99861986, 0.70724338, 1.29416908 ], [ 5.50606195, 3.74588656, 0.74760026 ], [ 8.62710461, 9.41345602, 1.45951334 ], [ 11.21360614, 9.84864141, 10.96889123 ], [ 2.86822045, 5.29395247, 2.13248336 ], [ 1.82229509, 7.92498865, 10.36379916 ], [ 6.69460551, 4.23869133, 5.43858824 ], [ 9.92782829, 7.08863971, 3.67980491 ], [ 8.42935783, 10.48816467, 4.23011883 ], [ 0.99518018, 0.95503177, 9.96110103 ], [ 2.93936889, 10.63701106, 10.34120283 ], [ 9.9949918, 6.30659863, 9.01899639 ], [ 9.94361976, 4.82697035, 5.95501286 ], [ 8.33560229, 6.57612741, 1.43761536 ], [ 6.17727044, 9.79070277, 1.46890951 ], [ 6.09270158, 5.42042651, 2.85490641 ], [ 4.95788558, 8.0122501, 3.46412776 ], [ 2.41179962, 9.1767792, 5.1327938 ], [ 9.19625674, 0.63318074, 9.95687579 ], [ 6.56096733, 6.04879039, 11.07889064 ], [ 4.40736649, 8.78010499, 6.96233617 ], [ 0.19082431, 10.71675388, 8.19269812 ], [ 4.80516334, 4.46653994, 9.63995743 ], [ 2.02841996, 1.26968161, 3.9598389 ], [ 1.4513095, 2.76650204, 7.77750112 ], [ 0.20835328, 6.34017659, 0.63138274 ], [ 3.44216259, 0.12844357, 1.51071804 ], [ 6.05281532, 1.02558802, 2.69676344 ], [ 4.45232951, 1.82411054, 5.1085813 ], [ 6.88126575, 6.89178513, 8.47533066 ], [ 6.14100002, 0.50112078, 10.12189693 ], [ 3.73305437, 6.25668788, 5.02695471 ], [ 0.4876632, 0.9746831, 6.28351331 ], [ 1.89858976, 7.56837562, 2.96998293 ], [ 8.62577011, 4.27718938, 2.87057926 ], [ 10.64177163, 3.14588463, 9.6744891 ], [ 2.88582714, 2.63865802, 1.89214676 ], [ 7.78538263, 2.9878562, 11.07304436 ], [ 0.2865759, 2.07003, 1.11126628 ], [ 4.08446442, 10.72745113, 4.09496589 ], [ 7.83291712, 2.01378796, 5.37254307 ], [ 5.46915865, 8.5914734, 10.48827502 ], [ 6.57995804, 2.41109628, 8.37467168 ], [ 4.02423924, 3.22668847, 7.16327301 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1101" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4968627349895391134867885
4968627349895391134867885537809578074974899287952408320017787113624894034914880170301931764654594502471157638517837300599592293344252579320816840760307937
2025-04-16T17:18:49
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-954.404332
[ [ 0.27716023, -0.25764545, -0.45183625 ], [ 0.2554212, -0.55888375, -0.02666066 ], [ -0.08737131, 0.02588708, 1.71841001 ], [ -0.43785766, 0.06155773, 0.41124979 ], [ -0.01598147, -0.28116031, 0.28863435 ], [ -0.00216814, -0.26370519, -0.2326457 ], [ 1.25181469, -1.38181256, -0.25744093 ], [ -0.12238408, 1.00458205, -0.5046476 ], [ 0.25151241, -0.11183051, -0.21078548 ], [ 0.05649629, -0.07303025, 0.68524814 ], [ -0.77245518, 1.18633135, -0.10821815 ], [ 0.05004726, -0.0555872, 0.30963674 ], [ 0.69484752, -0.76752043, 0.60152325 ], [ -0.01565364, 0.26239748, -0.31681275 ], [ 1.13490362, 0.74374646, 0.20887669 ], [ -0.51116312, 0.39067188, -0.76016711 ], [ -0.4821169, -0.6030359, -0.17394863 ], [ 0.0841811, -1.13885884, -0.36292727 ], [ -0.85298775, 0.19859712, 0.08321855 ], [ -0.30795415, 0.33683146, -0.2137685 ], [ -0.65439687, 0.56892408, -0.4033183 ], [ -0.25663737, -0.44172098, 0.06641897 ], [ -0.18398463, -0.03207315, 0.46306165 ], [ -0.44541014, -1.6580261, 0.97865816 ], [ -0.43891648, 0.95583642, -1.40173252 ], [ -1.13169109, 0.38653254, -0.79107066 ], [ -0.16568118, -0.99645946, -0.19273986 ], [ -0.26507399, 1.2824723, -0.7774087 ], [ -0.80784213, 0.90459319, -0.33212497 ], [ -0.26579761, -0.1115315, -0.19012884 ], [ 0.40019281, -1.56909565, 0.4467068 ], [ -0.75481846, -0.23825677, 0.46442132 ], [ 0.28242913, -0.4707616, 0.39895396 ], [ -0.07275874, -0.35170574, -0.27028882 ], [ -0.69572394, 0.79126472, -0.67289884 ], [ 0.19855776, 0.84769969, 0.458154 ], [ -0.26647042, -0.25437754, 0.47266285 ], [ 0.60985732, -0.80856351, 0.25530738 ], [ -0.19888142, -0.03064239, -0.20702178 ], [ 0.88212657, -0.68998774, 1.34531656 ], [ 0.00615549, 0.31346389, -0.38014349 ], [ -0.257131, -0.02603302, 0.80996524 ], [ -0.09054023, 0.12648056, 0.31184069 ], [ 0.25925808, -0.13058997, -1.06359169 ], [ -0.11009879, -0.28177187, -0.17513359 ], [ -0.16043291, 0.31823103, 0.12598156 ], [ 0.12008551, -0.46762681, -0.54023094 ], [ -0.27061517, -0.13104829, -0.42283817 ], [ 0.01313046, -0.06723366, 0.23748657 ], [ 0.351191, -0.26707811, 0.08314852 ], [ 0.68015748, -0.04843554, 0.41079354 ], [ 0.24588588, 0.35436986, -0.17764534 ], [ 0.277086, -0.13295086, -0.35287291 ], [ -0.5643216, -0.01976742, 0.15895373 ], [ -0.22386235, 0.78934764, 0.8195366 ], [ 0.38336485, -0.08393454, -0.40438009 ], [ 0.22690336, -0.652463, -1.01550669 ], [ 0.26374791, -0.47332682, 0.09977905 ], [ 0.66051088, -0.91611122, 0.14801795 ], [ -0.19047995, 0.51667672, 0.6680804 ], [ 0.03760395, 0.02534319, 0.65794679 ], [ 0.23573235, -0.4648843, 0.35577537 ], [ -0.09993746, -0.25754592, -0.45816904 ], [ 0.05127592, 0.47550017, -0.80132305 ], [ 0.42990521, -0.31983036, 0.51878969 ], [ 0.66804486, 0.43839341, 0.19379338 ], [ 1.00394854, 0.23580072, 0.20215275 ], [ 0.69770637, -0.45800673, 0.19418787 ], [ -1.02167593, 1.36607207, -0.60961556 ], [ -0.45371377, 0.70734147, 1.25611922 ], [ 0.66697639, 1.53570524, -0.03685227 ], [ 0.22067554, -0.37190079, -0.24612123 ], [ 0.0248208, 0.46670124, 0.00372285 ], [ 0.50573269, -0.29899752, 0.14343631 ], [ 0.04750856, -0.4372132, -0.35689834 ], [ 0.86581641, -0.01493687, -0.83648572 ], [ -0.6076858, 0.16820693, 0.64288272 ], [ -0.23818274, 0.47089931, 0.59245922 ], [ 0.04332161, 0.44964304, -0.08468954 ], [ 0.00038292, -0.36240091, -0.09845908 ], [ 0.47139721, -0.32789948, 0.51790224 ], [ -0.22810688, 0.32085907, -0.19930722 ], [ 0.16032812, -0.12158364, -0.01658462 ], [ -0.04006844, -0.74328069, 0.35763908 ], [ -0.26966463, -0.72131012, 0.41954861 ], [ -0.30639844, 0.89941914, -0.58878168 ], [ -0.44444609, 0.06982842, -0.5577723 ], [ 0.03347782, 0.11122688, -0.21026463 ], [ 0.21533993, 0.44529933, 0.37485067 ], [ -0.01956727, -0.12894579, -0.61148075 ], [ 0.14801992, -0.28335453, -0.3588084 ], [ 0.12751646, 1.35844099, -0.59383682 ], [ -0.65641821, -0.03744451, -0.47122455 ], [ 0.28709998, -0.66844823, -0.57352952 ], [ -0.376902, 0.83027804, 0.75561002 ], [ 0.02181835, 0.13235642, 0.32299683 ] ]
[ [ 0.02884253368203936, -0.006847231283728392, 0.0019705236482751706 ], [ -0.006847231283728392, 0.022421699326796222, 0.006794534602910616 ], [ 0.0019705236482751706, 0.006794534602910616, 0.026923699384941123 ] ]
true
null
null
null
null
null
1.976161
0.837694
null
CO_1542568995267053759230712
1542568995267053759230712226596529624854740057606640081370014406949084693308821304470527999764515131236051941312252882811849261764920969150152407471631880
5043470811622993181036427548499364868049533887279875501902747615122228178376773297826234053070158152170744678293552726650305961677194493808648130348730196
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.29770596, 1.57015072, 8.76422277 ], [ 1.05657502, 10.41283981, 6.35330119 ], [ 1.96787472, 5.68657206, 3.99615068 ], [ 2.31855571, 7.04366252, 0.96247506 ], [ 10.89208719, 5.27065313, 10.24916654 ], [ 9.17748175, 8.60925762, 4.89614757 ], [ 7.57351595, 0.37177005, 7.8399504 ], [ 5.84472398, 2.50913202, 6.2106814 ], [ 9.63011114, 2.50165327, 0.25123869 ], [ 9.78546931, 0.70878375, 5.37679721 ], [ 1.37689746, 9.86254866, 9.67921738 ], [ 5.97039148, 6.47213074, 4.56287069 ], [ 4.46344629, 10.28930057, 5.99980798 ], [ 6.14790572, 2.8172122, 10.16946122 ], [ 5.14409412, 6.42802015, 9.54917996 ], [ 10.97133649, 5.95220732, 7.12714851 ], [ 7.25805117, 5.06256757, 1.30642154 ], [ 3.96492451, 1.05581855, 3.04285392 ], [ 8.40104381, 7.87852639, 8.16449921 ], [ 10.1578277, 6.03531751, 2.14189221 ], [ 2.49446864, 2.09920813, 5.92395482 ], [ 4.23193745, 9.59909094, 0.23185791 ], [ 0.56168674, 2.8436292, 3.37152749 ], [ 9.12236529, 10.60568474, 10.77337581 ], [ 2.82495153, 7.49200594, 6.84967987 ], [ 3.00060036, 1.11842282, 11.16975183 ], [ 2.86118593, 4.16272715, 8.59602562 ], [ 3.68115109, 4.08413802, 0.78842222 ], [ 7.20405872, 8.12039078, 0.32233672 ], [ 7.45484377, 10.97431775, 2.24369888 ], [ 3.54987943, 8.58625184, 3.64139842 ], [ 8.60385977, 3.87095246, 4.84187437 ], [ 0.93932289, 5.32547728, 8.63559826 ], [ 7.67555442, 7.33515443, 5.18807872 ], [ 5.94885955, 0.14069898, 6.63697525 ], [ 10.66127681, 10.04718081, 5.33868437 ], [ 3.87888813, 8.23296199, 1.6726094 ], [ 0.15897241, 4.97604107, 3.17988632 ], [ 10.15670585, 2.44485007, 4.34377723 ], [ 3.51721815, 6.07478412, 8.02979878 ], [ 9.9374413, 7.6152147, 6.74408891 ], [ 8.21086971, 9.68006698, 7.12918545 ], [ 1.21882847, 6.35231654, 5.93425814 ], [ 8.28262712, 8.66346817, 10.04912417 ], [ 9.50427257, 1.07933371, 7.36924844 ], [ 1.60609598, 8.71635542, 7.91977218 ], [ 3.53334078, 5.98431697, 11.13959868 ], [ 2.92437378, 0.12063751, 6.61285441 ], [ 9.60432338, 4.75421288, 0.46659068 ], [ 1.78380962, 3.79547771, 4.86169905 ], [ 2.59912015, 3.33898936, 10.43130539 ], [ 4.87004723, 1.49000026, 10.67902399 ], [ 8.63586451, 0.80024313, 1.11971303 ], [ 5.59837615, 3.84108663, 0.83946264 ], [ 8.52418006, 9.51028097, 1.06167559 ], [ 10.9293963, 9.79912969, 10.56150867 ], [ 2.89027274, 5.1509, 2.30083086 ], [ 2.18617353, 8.62379684, 11.0718227 ], [ 6.48082594, 4.4141368, 5.35508899 ], [ 10.01404516, 7.52679582, 3.44205111 ], [ 8.49414372, 10.52529818, 3.93961486 ], [ 1.24147364, 0.89585333, 10.12709629 ], [ 3.28163464, 10.70701704, 10.11998836 ], [ 9.7563433, 6.2503976, 8.99176095 ], [ 9.73809275, 4.83310439, 6.06256452 ], [ 8.29752491, 6.80229708, 1.38215381 ], [ 6.0176535, 9.72202065, 1.21848405 ], [ 6.0086405, 5.9977758, 2.69102321 ], [ 5.39716241, 8.39045261, 4.53321967 ], [ 2.36382724, 8.9943817, 5.27396023 ], [ 9.84361766, 0.99762986, 10.13090075 ], [ 6.48791813, 6.17533921, 11.11468919 ], [ 4.38787966, 8.66944383, 7.13015741 ], [ 0.32884645, 10.9545419, 8.11593452 ], [ 4.96281121, 4.34129968, 9.53993471 ], [ 1.91518007, 1.42525357, 3.91773523 ], [ 1.60090059, 2.69779431, 7.72714307 ], [ 0.44667549, 6.23104718, 0.48773831 ], [ 3.38166211, 11.11685698, 1.3966852 ], [ 5.93888411, 0.9185812, 2.70183149 ], [ 4.35900788, 2.02413489, 4.82912761 ], [ 6.76053126, 6.77570493, 8.38096819 ], [ 7.45295933, 11.26591456, 9.69097111 ], [ 3.70158009, 6.64949951, 4.80396218 ], [ 0.45455417, 1.0472559, 5.86543236 ], [ 1.8298809, 7.40485043, 2.98660882 ], [ 8.69583715, 4.68734666, 3.03129699 ], [ 10.74941007, 3.28303146, 9.92299646 ], [ 3.11904742, 2.30059509, 1.57513798 ], [ 7.74018339, 3.20372063, 0.01484726 ], [ 11.06707799, 2.55412518, 1.62938218 ], [ 3.97689373, 10.51551024, 4.03466934 ], [ 7.90207259, 2.04534835, 5.57416773 ], [ 5.27420472, 8.30723773, 10.45158075 ], [ 6.65145567, 2.21515509, 8.1269328 ], [ 4.02527386, 3.15245113, 7.08003265 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5233" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4965385466634546770282531
4965385466634546770282531805934585468265728830122430794930026711797692179931428836684179462331432699606933785005065182661720850339412195145238482858067643
2025-04-16T20:25:58
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.256754
[ [ -0.11531085, 1.63775667, -0.46290582 ], [ -0.150038, 0.36223634, -0.55424243 ], [ -0.38849595, 0.74165669, 0.96005108 ], [ -0.47171918, 1.15466217, 1.00286526 ], [ -0.14446111, 0.61988387, 0.11030858 ], [ 0.51505425, 0.21625854, 0.51850512 ], [ 1.00704892, 0.28587883, -1.36461498 ], [ 0.82275353, 0.68520482, 0.13083023 ], [ 0.36881085, 0.76540254, -0.41654379 ], [ 0.17339043, 1.04875693, -0.00050558 ], [ -0.0847812, 0.08166473, 0.06406066 ], [ 0.32804621, -0.10626767, 0.73745159 ], [ 0.06694805, -0.86319055, 0.50467732 ], [ -0.52235638, -0.09255975, -0.74922859 ], [ 0.52119911, -0.20749588, 1.26022729 ], [ 0.30766965, -1.19331576, -0.41749745 ], [ 1.09965548, 0.52664708, -1.08308175 ], [ -0.66445669, 0.13922047, 0.28920033 ], [ 0.49951681, -0.2580929, -1.03731757 ], [ -1.52765122, 0.27172012, -1.57875654 ], [ -0.43924286, 0.54655589, -0.11491485 ], [ -0.25607746, -0.66466433, -0.14734385 ], [ 0.22026914, -0.97197776, 0.65314389 ], [ 1.05414907, 0.36092782, -0.61256826 ], [ 0.45796467, -0.29529463, -1.19923362 ], [ -0.36890689, -0.22054813, -1.27154859 ], [ -0.45649763, -0.17140828, -0.07014759 ], [ -0.12556253, 0.35457703, 0.28748437 ], [ -0.90647854, -0.28614727, 0.89647597 ], [ -1.00759045, -0.08776656, -0.12057432 ], [ -0.09778783, -0.22102981, -1.16274489 ], [ -0.89938571, -0.30025816, 1.39882411 ], [ 0.97408392, -0.2087143, -0.86776942 ], [ -0.66783678, -0.28480699, -0.4225893 ], [ -0.58994526, -0.45029073, -0.64893012 ], [ -0.07827166, -0.78259398, 0.18638575 ], [ 0.04967694, -0.10434652, -0.62440633 ], [ 0.61220926, 0.19057268, -0.39708913 ], [ 0.02226278, 0.3801631, -0.22098062 ], [ 0.40640463, -0.21692843, 0.3592635 ], [ -1.074136, 0.35068578, 0.48789731 ], [ -0.24290155, -0.91072746, 0.24057282 ], [ 0.41358074, -0.44672874, 0.76666272 ], [ 0.02268381, 0.27693999, 0.05026894 ], [ 0.58763796, -0.32554779, -0.41146033 ], [ -0.32552005, 0.32402005, 0.70276942 ], [ 0.60289336, -1.12794065, -0.502937 ], [ 0.36416738, -0.13734408, -0.16777919 ], [ -0.39044557, -0.92169561, 0.5504887 ], [ -0.20015923, -1.19702484, 0.17512322 ], [ -0.25923961, -0.21205095, -0.16084046 ], [ -0.4532296, 0.63137076, 0.36395812 ], [ -0.39550758, -0.25956279, -0.62224476 ], [ 0.01768657, -0.27313095, 0.12330018 ], [ 0.05248063, 0.60012915, -0.04975552 ], [ -0.56033316, -0.08870102, 0.2769761 ], [ -0.11282841, -0.44407909, -0.27514746 ], [ 0.1778128, -0.18032602, -0.20958908 ], [ -0.2215649, -0.43991741, -0.25629989 ], [ -0.40000969, 0.75913728, 0.52498128 ], [ -0.77972624, -0.22134961, -0.53723323 ], [ 1.53409783, 0.20272962, 0.76172492 ], [ -0.80465003, -0.35138963, 0.54591705 ], [ -0.82078964, 0.30527077, -0.56548346 ], [ 0.02549654, 0.55852294, -0.71072462 ], [ -0.25843594, -1.13657194, 0.3973963 ], [ 0.2134208, 0.29195226, -0.50849239 ], [ 0.04283273, 0.56117467, 0.58591337 ], [ 0.19274593, -0.04517761, 0.45724975 ], [ -0.34838692, 0.09623005, 1.09750777 ], [ -0.7871351, -0.40354461, 0.44161072 ], [ -0.41749722, 0.37189989, 0.3497364 ], [ -0.26678117, 0.63550407, -0.28101889 ], [ -0.42044213, -0.54373494, 0.13677374 ], [ 0.35421512, 1.06514776, -0.12303518 ], [ -0.843114, 0.6006871, 0.25823203 ], [ 0.4035335, 0.47715265, 0.55822851 ], [ 0.83440891, 0.36241627, 1.17907744 ], [ -0.20916227, -0.06066819, 0.01977943 ], [ 1.21226098, -0.49231584, 0.06569882 ], [ 0.81260608, -0.43913311, -0.7509145 ], [ 0.3555986, 0.43773497, 0.33672709 ], [ 0.39661731, -0.2392721, 0.12377213 ], [ 0.06929917, -0.45835987, 0.27199106 ], [ -0.44793719, -0.96587311, 0.56994906 ], [ 0.38417832, -0.24455752, -0.5726003 ], [ 0.25540106, 0.63666013, -0.55257494 ], [ 0.24463324, -0.90475254, 0.4098134 ], [ 0.35750071, 1.01264347, 0.0397701 ], [ 0.21522005, -0.48724848, -0.16760453 ], [ 0.29769916, 0.29755126, 0.37198079 ], [ 0.47636031, 0.61156091, 0.15079147 ], [ 0.31777862, 0.05133955, 0.06867237 ], [ 0.21665114, 0.02562136, -0.57971328 ], [ -0.01896628, 0.0362347, 1.05255157 ], [ 0.10243469, -0.01660173, -0.33065988 ] ]
[ [ 0.05063709502856828, 0.001062429770788976, -0.0011709834456723087 ], [ 0.001062429770788976, 0.03393566745647023, 0.005403456945762468 ], [ -0.0011709834456723087, 0.005403456945762468, 0.0356561065792329 ] ]
true
null
null
null
null
null
2.213599
0.919791
null
CO_5757019200678125164507822
5757019200678125164507822760059920364116461762139140687576611751959632133931996390496878079717803932961282641065746928814270266194916126000248836666248591
4194443128684206407680409576702227289464396438489189477470971923823161452453239703483609859282994812228656715637438316651246158584412077321009083122302248
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.14626408, 1.36154558, 8.46334354 ], [ 1.02074566, 10.3450116, 6.36499929 ], [ 2.0548816, 5.59185656, 3.88862542 ], [ 2.21552251, 7.10428468, 0.90793131 ], [ 11.15102759, 5.0028793, 10.1194919 ], [ 9.3043359, 8.48731936, 4.66087641 ], [ 7.44518567, 0.545829, 8.43809382 ], [ 5.88677373, 2.67638191, 6.31684383 ], [ 9.63872783, 2.34049516, 0.10187498 ], [ 9.60040608, 0.66258795, 5.43226227 ], [ 1.52093956, 10.03039585, 9.67957981 ], [ 5.9636794, 6.54443639, 4.36521818 ], [ 4.4985577, 10.85659691, 6.02718301 ], [ 6.06924635, 2.78631051, 10.30524974 ], [ 5.17044948, 6.4877918, 9.53353838 ], [ 10.86649112, 6.10706053, 7.04497267 ], [ 7.20135141, 4.85608594, 1.34860395 ], [ 3.97852031, 0.98819529, 3.05984043 ], [ 8.37312202, 8.04155659, 8.36126508 ], [ 10.3711909, 5.82655059, 2.06438358 ], [ 2.38454933, 2.12805305, 5.98145331 ], [ 4.27844526, 9.66833229, 0.28609099 ], [ 0.72611105, 2.60297413, 3.02063101 ], [ 9.48062134, 10.32826981, 11.27578747 ], [ 2.77635761, 7.60795676, 6.74089069 ], [ 2.62117505, 1.19361648, 0.02789381 ], [ 2.76496711, 4.26391873, 8.50145513 ], [ 3.57348433, 4.22748063, 0.38739202 ], [ 7.30153217, 8.03552609, 0.40386814 ], [ 7.51388875, 10.96640983, 2.39895916 ], [ 3.48929273, 8.54328712, 3.79431054 ], [ 8.75696121, 3.73703705, 4.7536055 ], [ 0.928108, 5.37284036, 8.42311197 ], [ 7.6834425, 7.49265343, 4.98434223 ], [ 6.01815166, 0.50286632, 6.99502838 ], [ 10.62029431, 10.21371739, 5.32148305 ], [ 3.48522984, 8.58679724, 1.79564821 ], [ 0.2059462, 4.59723266, 3.16619841 ], [ 10.27274469, 2.16409904, 4.20039915 ], [ 3.56133633, 6.2742156, 8.06004449 ], [ 9.87524682, 7.81544832, 6.59545018 ], [ 8.00174466, 9.97510685, 8.0123183 ], [ 1.17027545, 6.52445865, 5.79219373 ], [ 8.50855751, 8.70705828, 10.29018541 ], [ 9.22139361, 1.13524573, 7.43903474 ], [ 1.79033964, 8.87668409, 7.84366116 ], [ 3.61964522, 6.26570563, 11.12409204 ], [ 2.76360609, 0.13885928, 6.74433533 ], [ 10.05264539, 4.46851423, 0.44408963 ], [ 2.12836529, 3.78695766, 4.73587555 ], [ 1.96172504, 4.02144311, 10.43633027 ], [ 4.15146682, 2.1199906, 10.67689052 ], [ 8.87024143, 0.61466237, 1.2935796 ], [ 5.48231136, 3.84423987, 0.76247619 ], [ 8.62291291, 9.32351785, 1.50472743 ], [ 11.30003113, 9.81330806, 10.96397047 ], [ 2.84651291, 5.27494477, 2.02446277 ], [ 2.40189091, 8.65558008, 10.89391215 ], [ 6.76381275, 4.3935808, 5.45251996 ], [ 10.19421096, 7.19780095, 3.4832755 ], [ 8.48325342, 10.57430868, 4.1786293 ], [ 1.01592414, 0.7952681, 10.05143664 ], [ 3.39781918, 10.89409886, 10.13913156 ], [ 10.02443016, 6.38029736, 8.97799939 ], [ 9.86837806, 4.59740872, 6.22654153 ], [ 8.45925153, 6.67339783, 1.33175294 ], [ 6.17200945, 9.71404465, 1.27813731 ], [ 6.00723495, 5.49584768, 2.74281455 ], [ 5.44675209, 8.17696093, 3.52762786 ], [ 2.06512385, 9.06046459, 5.15472951 ], [ 9.62395783, 0.72439643, 10.04067991 ], [ 6.7043291, 6.01172667, 10.9244053 ], [ 4.40844064, 8.86700219, 6.44984947 ], [ 0.20945825, 10.72921639, 8.17122965 ], [ 4.59049418, 4.33039873, 9.63581647 ], [ 2.03971903, 1.23743624, 3.96021074 ], [ 1.48725352, 2.67104026, 7.7873908 ], [ 0.31829955, 6.37523237, 0.35511742 ], [ 3.51255774, 11.2831655, 1.3774619 ], [ 5.89906561, 0.93137646, 2.66986187 ], [ 4.35171007, 1.64796253, 5.20208148 ], [ 6.68606812, 7.05501643, 8.2717725 ], [ 6.55417255, 0.85858896, 10.15819002 ], [ 3.73985629, 6.64562049, 4.77211957 ], [ 0.3661098, 1.13061783, 6.18157635 ], [ 1.65142257, 7.36463992, 2.97868618 ], [ 8.65726739, 4.38369871, 2.88498909 ], [ 10.46095301, 3.16243031, 9.58589666 ], [ 2.66153431, 2.38427629, 1.71221241 ], [ 7.76539504, 3.18775004, 0.09031023 ], [ 11.22060588, 2.01656879, 1.33096191 ], [ 4.04696293, 10.52269952, 4.06510358 ], [ 7.80681463, 2.00033366, 5.2769177 ], [ 5.395729, 8.24182464, 10.63126098 ], [ 6.67067058, 2.66985677, 8.17483233 ], [ 3.93501155, 3.29131245, 7.08397397 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3057" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4965246186108779596946525
4965246186108779596946525671960211604251428572806621537657526631627379146053880868538271151662595233634571685094505184332247314538001168683620643846202026
2025-04-16T21:27:46
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.818711
[ [ 0.50401798, 0.31546974, -0.47296618 ], [ 0.24051772, -0.37072284, -2.50708635 ], [ 1.07034257, 0.70782021, 0.1130416 ], [ 0.41163921, -0.98636245, -0.09949721 ], [ -0.13353332, -0.05878248, -0.29932037 ], [ -0.70028337, 0.11431939, 0.47933149 ], [ 0.0421813, -0.43681402, 0.02318399 ], [ 0.24279154, 1.76249777, 0.7261744 ], [ -0.92291137, -0.00039772, 0.22358744 ], [ -0.78766946, -0.59649065, 0.80659673 ], [ 0.0320831, 1.13983941, 0.87814777 ], [ -0.3393647, 0.10496951, -1.2268984 ], [ -0.41705142, 0.41571804, -0.70365564 ], [ -0.11159587, 0.1651976, -0.51239501 ], [ -0.4947531, -0.30993836, 2.08477633 ], [ 1.10421268, -1.2140687, 1.20395241 ], [ 1.97274919, 1.39397961, 0.63914797 ], [ 0.28671928, -0.31388296, -0.15129851 ], [ 0.3659884, 0.61909697, 0.25621279 ], [ -0.09038568, 0.40810932, -0.8284448 ], [ 0.0032639, 0.63359117, 0.84725876 ], [ 1.22279678, -1.12844337, 0.22364911 ], [ 0.78635649, 1.71764788, 0.10762428 ], [ 0.90853161, 1.34809464, -0.64723974 ], [ -0.42712077, -0.99190249, -0.67314513 ], [ 1.22625834, 0.86501747, 1.06734958 ], [ 0.1193192, -0.5413409, -0.0507809 ], [ -1.44114629, 0.79419093, -0.0618726 ], [ -0.3138029, -0.79530883, 0.18143348 ], [ -0.94121467, -0.33004411, -0.55113307 ], [ 0.74794928, -0.86189352, -0.20517178 ], [ -1.33086478, -0.69685235, 1.4969621 ], [ -0.25331916, 0.10370896, -0.39068545 ], [ 0.37806458, 0.54240942, 0.18422721 ], [ 0.04503589, 0.3034014, -0.56494045 ], [ 1.10377327, 0.16099112, 0.91165024 ], [ -1.08790056, -0.62099071, 0.38296001 ], [ -0.74103777, -0.59289542, 0.06750067 ], [ 0.21560827, 0.45474778, -0.40524196 ], [ 0.04784876, 0.60768091, -0.76151561 ], [ -0.6743093, 1.72865681, -1.09196803 ], [ 0.10412527, 0.27620806, -0.30249128 ], [ 0.41973852, -0.83460996, 0.32025945 ], [ 0.56804492, -0.01916681, 0.20379848 ], [ -0.61514581, -0.36124749, -0.97569572 ], [ -0.6176729, 1.1970194, 1.84581391 ], [ 0.78364154, -0.99172249, 0.03918133 ], [ 0.05171202, -0.04864699, 0.71899417 ], [ 0.57822542, -0.22089332, 0.25735838 ], [ -0.2826222, 0.15549801, -0.15509691 ], [ -0.22237702, -0.09731919, 0.18010007 ], [ 0.78051238, 0.63275809, -0.59365713 ], [ 0.01052909, -0.93970001, 0.10312515 ], [ -1.32716157, -0.56219889, 0.1171559 ], [ -0.03232886, 0.29522687, 0.54842916 ], [ -0.8494595, 0.20703611, -0.78911833 ], [ 0.0696587, -0.26059559, -0.22272519 ], [ 0.32930892, -0.06687799, -0.03230688 ], [ 0.65239678, -0.62912272, -1.08466412 ], [ 0.54541302, -0.61402641, -0.70230326 ], [ -0.04379937, -0.08895886, 0.40773204 ], [ -0.820247, -0.88413807, -0.96503898 ], [ -1.44969575, -0.4636297, -0.98395437 ], [ -0.59622493, 0.2651508, 0.51044652 ], [ 0.15893049, -0.02082671, -0.87037392 ], [ -0.01123434, -0.31642726, 0.38473163 ], [ 0.32399139, -0.18448789, -0.6177154 ], [ 0.27295706, -0.21083567, 0.58801589 ], [ -0.90432225, -0.28805103, 0.63673522 ], [ 0.89444213, -0.40102784, -0.50721668 ], [ 0.22576169, -0.8214836, 0.08471037 ], [ -0.62058487, 0.30951724, -0.65078736 ], [ -0.52719437, -0.10857855, 0.20125713 ], [ -0.53434051, 0.48096406, 0.69945963 ], [ -0.01874398, 0.28332266, 0.48122045 ], [ -0.19073158, -0.31403544, -0.08513979 ], [ 0.28748339, -0.25543096, 0.03101462 ], [ 0.31970038, -0.00433834, -0.33340834 ], [ -0.59743937, -0.00911531, 0.26630117 ], [ 0.13114448, 0.65081871, 1.01284718 ], [ 0.55026589, -0.31114809, -0.46301847 ], [ -0.05217444, -0.19086737, -0.40124701 ], [ 0.15657002, 0.75278159, -0.5493725 ], [ -0.33582233, 0.19067546, 0.58474222 ], [ -0.66610873, -0.61701467, -0.58930805 ], [ 0.21033087, 0.60624875, 0.68724129 ], [ 0.4376552, -0.13589296, 0.06512603 ], [ 0.20958502, 0.68263898, 0.43549185 ], [ -0.23191976, 0.59832348, 0.15132326 ], [ 0.01908642, -0.52448733, -0.32142845 ], [ -0.23531736, -0.0677208, -0.33966096 ], [ 0.34079576, -0.92932514, -0.50534323 ], [ 0.43103339, 0.59644452, 0.02013268 ], [ -0.04975194, 0.05769976, -0.30966103 ], [ 0.51782523, -0.80125051, 0.83395631 ], [ -0.52916269, -0.25910014, 0.31536923 ] ]
[ [ 0.04494273727702119, -0.0043493584911509404, -0.0027900371481940425 ], [ -0.0043493584911509404, 0.04223277370394644, 0.005100220252820706 ], [ -0.0027900371481940425, 0.005100220252820706, 0.03184836926687977 ] ]
true
null
null
null
null
null
2.545735
1.008057
null
CO_4344844023360636844084405
4344844023360636844084405628090115425666570470021988106475604075630685596702237437314659404523668928004470498207662548952149533825973644163549058662376193
5420628831563895224319352880375839063491392685894516616166757284786285194440983652714432935943948526235132907924318931120999116509632484438878601424326032
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.19527345, 1.44991619, 8.5397284 ], [ 0.95868849, 10.32433267, 6.58506042 ], [ 1.84192116, 5.57080478, 3.90333515 ], [ 2.25627094, 7.15169149, 0.97411866 ], [ 11.15514951, 5.15317656, 10.19106475 ], [ 9.19644685, 8.58672666, 4.76698842 ], [ 7.56291489, 0.47933632, 8.3213087 ], [ 5.86925518, 2.48598529, 6.24819899 ], [ 9.78093092, 2.41239793, 0.06994491 ], [ 9.67274129, 0.76473847, 5.43413437 ], [ 1.56013426, 9.89871259, 9.70957876 ], [ 5.90483518, 6.63907688, 4.41117843 ], [ 4.51256817, 10.63091871, 6.12526259 ], [ 6.09734646, 2.55243153, 10.28064049 ], [ 5.22929517, 6.43806833, 9.47824451 ], [ 10.88707137, 6.00685541, 6.9625154 ], [ 7.14267396, 4.88445774, 1.18894259 ], [ 3.95780536, 1.05772373, 3.01636577 ], [ 8.4123754, 7.92213349, 8.30061051 ], [ 10.11770511, 5.94894215, 2.07808248 ], [ 2.42910177, 2.10812528, 5.9537478 ], [ 4.26248928, 9.74603363, 0.24791652 ], [ 0.6598862, 2.51128384, 3.1632099 ], [ 9.5619069, 10.2918879, 11.1573761 ], [ 2.93547278, 7.57819335, 6.69238526 ], [ 2.53029778, 1.23284437, 0.02534976 ], [ 2.85464923, 4.23098327, 8.56607855 ], [ 3.72463176, 4.16423964, 0.52122812 ], [ 7.205981, 8.17702516, 0.38189628 ], [ 7.55346513, 11.07365242, 2.2648098 ], [ 3.41387168, 8.66332485, 3.71584274 ], [ 8.58457495, 3.84824974, 4.74891416 ], [ 1.05742032, 5.34020264, 8.51621131 ], [ 7.62349909, 7.37593786, 5.02337831 ], [ 6.00592866, 0.32794315, 6.95469915 ], [ 10.45065479, 10.1662775, 5.45831401 ], [ 3.71793701, 8.53697588, 1.72848663 ], [ 0.24717682, 4.74176249, 3.02586288 ], [ 10.26754681, 2.2391896, 4.24083964 ], [ 3.6478046, 6.19465949, 8.11359814 ], [ 9.76259019, 7.58331544, 6.73801378 ], [ 7.97552252, 9.82336779, 7.90922664 ], [ 1.13667416, 6.51162646, 5.77600992 ], [ 8.46208709, 8.75559759, 10.21239478 ], [ 9.3797199, 1.17817532, 7.46892652 ], [ 1.86972637, 8.74698905, 7.84288679 ], [ 3.51661791, 6.16083444, 11.06515492 ], [ 2.78066556, 0.08330562, 6.67975824 ], [ 9.90337935, 4.51716253, 0.4178028 ], [ 1.95403692, 3.66848035, 4.71269698 ], [ 2.23411714, 3.72948386, 10.47528342 ], [ 4.2151926, 2.03231857, 10.85266057 ], [ 8.8705991, 0.807872, 1.16356655 ], [ 5.64988493, 3.72199684, 0.80218434 ], [ 8.61475506, 9.47072191, 1.33062452 ], [ 0.12560575, 9.80678994, 11.19842726 ], [ 2.86134839, 5.27996342, 2.089059 ], [ 2.46172907, 8.58821729, 10.85844374 ], [ 6.6687841, 4.31843778, 5.53285849 ], [ 10.04975262, 7.43198062, 3.55074286 ], [ 8.44737046, 10.5696707, 4.01164282 ], [ 1.14397707, 0.88819512, 10.03997521 ], [ 3.36968609, 10.94199941, 10.23271852 ], [ 10.04622629, 6.25890654, 8.91002866 ], [ 9.73370572, 4.62785156, 6.17330748 ], [ 8.48587235, 6.78820788, 1.23789814 ], [ 6.14702643, 9.79560325, 1.23814456 ], [ 6.062382, 5.83404532, 2.62311886 ], [ 5.45021757, 8.40183326, 3.72856957 ], [ 2.03278421, 9.06843051, 5.34556718 ], [ 9.60581061, 0.78993302, 10.01025542 ], [ 6.6570221, 6.12608636, 11.04985696 ], [ 4.59141006, 8.73508838, 6.57052755 ], [ 0.13084646, 10.5473644, 8.34054004 ], [ 4.84881066, 4.31494386, 9.57447319 ], [ 1.90479099, 1.22382843, 4.00377014 ], [ 1.55940622, 2.78117981, 7.77369495 ], [ 0.30971877, 6.4104249, 0.52618299 ], [ 3.35728941, 11.23456592, 1.4205679 ], [ 5.84729035, 0.80632574, 2.39623769 ], [ 4.36326507, 1.71100241, 5.0491271 ], [ 6.76054486, 6.96240936, 8.33502652 ], [ 6.70550726, 0.57671607, 10.09799634 ], [ 3.71842316, 6.69772113, 4.74343938 ], [ 0.40667265, 1.06137864, 6.41141069 ], [ 1.71424267, 7.40729965, 2.93061025 ], [ 8.59919517, 4.60772155, 2.89709709 ], [ 10.66072483, 3.12410436, 9.6333438 ], [ 2.96169434, 2.45673738, 1.78558338 ], [ 7.83216949, 3.17258385, 11.23648039 ], [ 0.12446634, 2.08219477, 1.32572528 ], [ 3.93336322, 10.64541555, 4.20106034 ], [ 7.83552723, 1.91837195, 5.27122698 ], [ 5.40215002, 8.30252645, 10.53695923 ], [ 6.58075405, 2.52840699, 8.16391053 ], [ 4.01204616, 3.27860205, 6.96877442 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1823" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4932858721651763639518269
493285872165176363951826948001705926384976077936327937971688952858806665861172021413759483146714850156615219239094303966935153830071831949318431829537143
2025-04-16T17:12:12
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.421678
[ [ 0.05877096, 0.63936755, -0.36229242 ], [ 0.57069616, -0.09924553, -0.48731889 ], [ 0.69269493, 0.05199621, 0.84796856 ], [ 0.07945249, -0.52379298, 0.53867002 ], [ -1.03211764, -0.52244164, -0.11393758 ], [ 0.53147215, 0.05031695, 0.51731389 ], [ 0.22290442, 0.06725942, -0.8276158 ], [ 0.10990289, -0.04830373, 0.1329926 ], [ 0.64800565, -0.49496494, 0.15628579 ], [ 0.42966402, -0.61101672, 1.21873713 ], [ -0.98479388, 0.70882169, -0.74314602 ], [ 0.22105969, 0.18682054, -1.13970678 ], [ -1.11460952, 0.14169363, 0.082118 ], [ 0.26261913, 0.74698732, 0.39162123 ], [ 0.9329777, -0.02279854, 0.68784728 ], [ -0.51227223, 0.51811982, 0.35560263 ], [ 0.66114497, 0.4112623, -0.43866204 ], [ 1.26251812, 0.21012667, 1.18277626 ], [ 0.1738147, 0.11054931, -0.77120097 ], [ -0.72407682, 0.10732769, -1.48928223 ], [ -1.97943523, 1.19185736, -0.04681269 ], [ 2.14180782, -0.34589547, 0.40963062 ], [ 0.44654255, 0.66471191, 1.80947636 ], [ 0.35290703, 0.45468334, 0.93065069 ], [ 0.55142693, -0.2032597, -0.66318066 ], [ -1.70197857, 0.21943801, -0.61427211 ], [ 0.17977853, 0.42143464, 0.82735156 ], [ 0.43866567, 0.3417498, 0.12587997 ], [ -1.10072309, -0.70354877, 0.32364759 ], [ -0.73108784, 0.34975493, -0.49671243 ], [ -0.17063186, -0.94926436, 0.82766476 ], [ -1.07321093, -1.41464234, -0.74391001 ], [ 0.20748528, 0.39382755, -1.27937205 ], [ -0.77380603, -0.45109172, -0.24780887 ], [ 0.86678569, 0.39980692, 0.30383697 ], [ 0.58282151, -0.05954193, -0.10748814 ], [ -0.68519477, -0.15371886, -1.16456128 ], [ -0.65273059, -0.10895098, 0.04935015 ], [ 0.14745641, 1.19145403, -0.40707837 ], [ -1.09557788, 0.28959098, -1.32115332 ], [ -0.03640877, -0.0769337, 0.55357681 ], [ 0.25462888, -1.10558819, -0.13589765 ], [ 0.09157469, -0.50998489, -0.01284312 ], [ 0.29242732, -0.1785884, 0.05777406 ], [ -0.19953721, -0.02711989, 1.05027832 ], [ 0.46006682, -0.08283485, 0.13078073 ], [ 0.42267409, -0.10590775, -0.28380902 ], [ 0.23211078, -1.33045572, -0.45535543 ], [ -0.21492238, 0.18538259, 0.36250303 ], [ 0.20823617, -0.01523859, 0.4265052 ], [ -0.06127151, -0.31393594, 1.10424778 ], [ 0.39359399, 0.47370548, 0.32780312 ], [ 0.30840352, 0.7116206, -0.41168885 ], [ -2.81883205, -0.99359063, -0.45889789 ], [ -0.10717655, -0.4380425, 0.23340135 ], [ 0.48594835, 0.20842154, -0.49697129 ], [ -0.39841695, 0.30983439, 0.68727183 ], [ 0.44045184, 0.34779919, 0.2519267 ], [ 0.86172627, -0.452013, 0.24585705 ], [ -0.6557237, -0.29990523, -0.09613174 ], [ -0.40596819, -0.4231872, -1.05006439 ], [ 0.06267192, -0.57284015, 0.16296797 ], [ -1.07138348, -0.24076096, -0.00550997 ], [ 0.30042964, 0.81515266, 0.30266881 ], [ 0.1304412, 0.41184139, 0.03716294 ], [ 0.48924401, 0.56385259, -0.19616223 ], [ 0.97766473, -0.04184797, -0.22564267 ], [ -0.41901536, 1.15503084, 1.83587129 ], [ -0.1881632, 0.13626974, -0.25484351 ], [ -0.83440817, 0.75001739, -0.08310769 ], [ 0.87834211, -0.09338298, -0.58174439 ], [ 0.21876675, 0.75943225, 0.35848897 ], [ 0.24566848, -0.01380656, 0.42867563 ], [ -0.01119564, -0.10046507, 0.75838852 ], [ -0.11653189, -0.32328561, 0.15447752 ], [ 0.60006197, -1.32949396, 0.20394672 ], [ 0.04668353, -0.41951183, 0.07783731 ], [ -1.07754625, -0.44291767, -0.04252467 ], [ -0.49852696, 0.09828231, -0.38483587 ], [ -0.3323974, -0.43625119, -0.32501992 ], [ 0.50769947, 0.14680324, -0.28409916 ], [ -0.39653978, -0.27559348, -0.56751949 ], [ -0.09570899, -0.51732674, -0.47915211 ], [ 0.62801361, 0.04494764, -0.46863408 ], [ 1.14454528, -0.9423637, 0.49625552 ], [ -0.28981421, -0.78301525, 0.18047767 ], [ 0.85887121, -0.07581241, 1.16899135 ], [ -0.28352808, 0.91521679, 0.57889419 ], [ 0.15457478, -0.24210521, -1.21658268 ], [ 0.44371399, 0.28881749, 0.3582616 ], [ -0.66071745, -0.2733042, -1.76907795 ], [ 0.29280227, 0.03132, -0.06370807 ], [ -1.44351725, 0.98701939, 0.09562365 ], [ 0.27224208, 0.85292822, 0.13623088 ], [ 0.62338141, -0.0030824, -0.4092445 ], [ 0.75628381, 0.10777034, -0.30300978 ] ]
[ [ 0.0324466014452531, -0.007816370172563687, 0.0033748293663779317 ], [ -0.007816370172563687, 0.026585246655722518, 0.007927418091806923 ], [ 0.0033748293663779317, 0.007927418091806923, 0.02680184354366532 ] ]
true
null
null
null
null
null
3.023843
1.014563
null
CO_1217973190528931771379945
12179731905289317713799455740891120185581801936421657323266819344870258662847781180307896779776595559142843738150362046016423920394774619464094293871866349
11607139849213708052173876555368188580845030739252127653820136240776186323855375194672943063730029153122782061146038393984702121568614336670815788376919136
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.23089934, 1.49585016, 8.48701562 ], [ 0.85642162, 10.40649594, 6.43400668 ], [ 2.01361654, 5.65130929, 3.96139649 ], [ 2.39052374, 7.06118061, 1.07975347 ], [ 11.25021486, 5.18743169, 10.26130717 ], [ 9.21295072, 8.49020534, 4.74015279 ], [ 7.4929378, 0.50514401, 8.15829617 ], [ 5.79813358, 2.59166089, 6.15535694 ], [ 9.72505856, 2.46097848, 0.04516718 ], [ 9.5409955, 0.74216253, 5.27649091 ], [ 1.40056591, 9.98777476, 9.83698217 ], [ 5.97426097, 6.30683032, 4.41399699 ], [ 4.37516031, 10.57904908, 6.11398255 ], [ 6.19060861, 2.65783181, 10.08042658 ], [ 5.19927039, 6.41629474, 9.59225061 ], [ 10.92447056, 5.92335266, 7.07931458 ], [ 7.34949084, 4.86219902, 1.16299112 ], [ 3.88824101, 1.03119105, 2.95281129 ], [ 8.44068784, 7.97849007, 8.39842465 ], [ 10.25724723, 6.05422608, 2.16283783 ], [ 2.5000626, 2.12453421, 5.857063 ], [ 4.12437424, 9.5180646, 0.25495977 ], [ 0.49732266, 2.76410708, 3.14339768 ], [ 9.22953174, 10.47969503, 11.03306272 ], [ 2.70893228, 7.62974791, 7.01826008 ], [ 2.92687455, 1.1686466, 11.20707885 ], [ 2.85182659, 4.16121692, 8.47967169 ], [ 3.8189241, 4.17030005, 0.47382528 ], [ 7.22442155, 8.12294502, 0.48288915 ], [ 7.41826915, 10.9647581, 2.40065553 ], [ 3.5512613, 8.57510866, 3.81294187 ], [ 8.64832362, 3.92838569, 4.76174034 ], [ 1.05067992, 5.298158, 8.59386722 ], [ 7.81227933, 7.08275163, 4.7670445 ], [ 5.88196637, 0.37334145, 6.73885647 ], [ 10.41839287, 10.04894391, 5.56105921 ], [ 3.94016842, 8.29788893, 1.89384313 ], [ 0.28966524, 4.85509097, 3.03344756 ], [ 10.11133609, 2.26093758, 4.09593095 ], [ 3.6585926, 6.19670278, 8.27239279 ], [ 9.69319521, 7.58441056, 6.6334674 ], [ 7.97762506, 9.93580588, 7.98856839 ], [ 1.14668393, 6.55526155, 6.00347094 ], [ 8.32422039, 8.75026148, 10.27282321 ], [ 9.29825272, 1.11084482, 7.26538886 ], [ 1.47512614, 8.76830141, 8.10944598 ], [ 3.65626687, 6.11890026, 11.1579359 ], [ 2.71944395, 0.27912763, 6.74945186 ], [ 10.02915255, 4.56053986, 0.44455629 ], [ 1.85057252, 3.82423143, 4.77106003 ], [ 2.37784586, 3.71555645, 10.3669822 ], [ 4.38232512, 1.88338006, 10.28469839 ], [ 8.69196403, 0.61729989, 1.19991854 ], [ 5.82631494, 3.7038222, 0.70286598 ], [ 8.52547287, 9.46536746, 1.36961834 ], [ 11.03890831, 9.82367595, 10.95636993 ], [ 2.91625718, 5.18429023, 2.07577918 ], [ 2.26712884, 8.59914725, 11.0743178 ], [ 6.45956015, 4.39685991, 5.28076702 ], [ 10.38685877, 7.57391101, 3.49378003 ], [ 8.37254036, 10.57110299, 4.24994226 ], [ 1.24540171, 0.86557862, 10.06276268 ], [ 3.40614674, 10.73512045, 10.14124656 ], [ 9.94372614, 6.11865973, 8.95733701 ], [ 9.92337238, 4.54986052, 6.07961787 ], [ 8.41167739, 6.71753221, 1.43518415 ], [ 6.01640033, 9.76075661, 1.28255153 ], [ 6.09355242, 5.57165223, 2.55229036 ], [ 5.42787377, 8.23493186, 4.34021726 ], [ 2.29153054, 9.04500315, 5.51328544 ], [ 9.58422057, 0.89223388, 10.01034368 ], [ 6.72517139, 6.03851743, 10.97533412 ], [ 4.30300036, 8.88318419, 7.05596857 ], [ 0.17863428, 10.82975505, 8.22153059 ], [ 4.88377151, 4.35382303, 9.5710997 ], [ 1.9494028, 1.55697875, 3.79006456 ], [ 1.47550002, 2.75488052, 7.6790889 ], [ 0.52892701, 6.43555521, 0.53430481 ], [ 3.49496215, 11.1677721, 1.38066884 ], [ 5.94233271, 0.937571, 2.81731043 ], [ 4.32707781, 1.73793638, 4.97781075 ], [ 6.81361247, 7.05451872, 8.43524331 ], [ 6.9366327, 0.76394359, 10.01499525 ], [ 3.62245869, 6.50317711, 4.96283546 ], [ 0.19946026, 1.06664643, 6.00015806 ], [ 1.86025668, 7.53082631, 3.03525383 ], [ 8.71303688, 4.56463323, 2.82603339 ], [ 10.83725114, 3.11471285, 9.71777354 ], [ 3.22876053, 2.46390468, 1.60826197 ], [ 7.93097666, 3.20803595, 11.01152807 ], [ 11.27387754, 2.18570834, 1.45767422 ], [ 3.86626248, 10.56981414, 4.11285163 ], [ 7.93170458, 2.09324006, 5.30723614 ], [ 5.31646338, 8.17706504, 10.62201436 ], [ 6.50465731, 2.53143084, 8.05262737 ], [ 3.92219364, 3.22250118, 6.97439976 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3433" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4947960367729079837126360
4947960367729079837126360792318987778609741504675541397198590506515233329013564014502758635054401889412670261737077698362576957703212634656774780842922782
2025-04-16T16:56:16
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.712544
[ [ 0.35651032, 0.8766038, 0.05686067 ], [ 0.33045939, -0.19536835, 0.59909463 ], [ -0.57850124, 0.21706706, 0.60294236 ], [ -1.82337277, 1.11016014, -0.43826967 ], [ -0.43449759, 0.59601101, 1.36873545 ], [ 0.04581922, -0.36745729, 1.0630663 ], [ -0.68763068, 0.63810388, -0.05210626 ], [ 0.56421085, -1.32726789, -0.43083201 ], [ 0.18839927, 0.17295068, 0.00558834 ], [ -0.61847692, 0.29413649, 0.06757758 ], [ -0.60741038, -0.2765445, 0.25325745 ], [ 0.4514687, 0.94584653, -1.17217029 ], [ 1.19783729, 1.05926968, -0.3860164 ], [ 0.63989906, 0.63934784, 0.43723589 ], [ 1.11205477, 1.37572165, -0.51716526 ], [ -0.7464109, 0.35890095, -1.78657531 ], [ 0.30504663, -0.51207507, 0.4358747 ], [ -1.28544037, -0.40776371, -0.58551059 ], [ -0.52322175, -1.16207256, -1.20775669 ], [ 0.17264981, -0.49057665, -0.53705149 ], [ -0.71374497, -0.68351726, 0.91400923 ], [ 1.71594077, 2.84869247, -0.020743 ], [ -1.15354592, -0.5966102, -1.47011534 ], [ -0.64856262, -0.08676645, 0.90909469 ], [ -0.08159875, 0.01796617, 0.01473424 ], [ -0.65843168, 0.29086756, 0.82123668 ], [ -0.90531328, -0.94360844, -0.38384105 ], [ -0.44451906, -1.14113537, 0.56433114 ], [ 0.56746218, 0.72595033, -0.46049676 ], [ -0.52983784, 0.98147459, 0.22610068 ], [ 0.81704521, -0.33784229, -0.25023445 ], [ 0.07468346, 0.96222369, -1.18451542 ], [ 1.13050703, -0.71076199, 1.24624418 ], [ -0.08227827, 0.56203514, -0.76102586 ], [ -0.3877991, -0.12337707, -0.70298798 ], [ 0.20426976, -0.93826335, -0.03002896 ], [ 0.03495117, -0.84168925, -0.48278061 ], [ 0.17312433, 1.17932401, -0.12344981 ], [ -1.32645496, -0.58271039, 0.65635982 ], [ -0.97972972, -0.32090724, 0.05493937 ], [ -0.51008576, 1.21455313, -0.61303468 ], [ 0.05858147, 0.29793892, -0.16798741 ], [ 0.80340131, 0.7330599, -1.09004811 ], [ -0.47260398, 0.25593097, 0.79942713 ], [ 0.39326835, 0.14272827, -0.95705964 ], [ 0.02026672, -0.15804717, -0.64906373 ], [ 0.03629641, -0.2749438, 0.37017849 ], [ -1.23187642, 0.55353162, 0.29072392 ], [ 0.32365176, -0.30247959, 0.03427546 ], [ 0.24401613, 0.69471861, 0.07251994 ], [ 0.38702603, 0.11164669, -0.07841604 ], [ 0.07846378, -0.126683, 0.32901727 ], [ -0.12372375, -0.06774743, -0.29797527 ], [ 1.06839836, 0.3653952, -0.37564467 ], [ 0.6104579, -0.09648455, -0.6523274 ], [ 0.76058784, 0.17486574, -0.06948133 ], [ -0.25728019, 0.23068504, -0.26011526 ], [ -1.20488507, -1.23593336, -0.29598815 ], [ -0.1881504, -0.05217254, 0.57525981 ], [ -0.01957362, -0.00450751, -0.10933943 ], [ 0.32035914, -0.55987058, 0.52154098 ], [ 0.60091255, 0.52674935, 0.63774447 ], [ -0.52164675, -0.37222064, -0.03548275 ], [ 0.67370385, -0.53613509, 0.52126294 ], [ 0.50576342, -0.8949638, 0.40050654 ], [ 0.10453152, 0.5206636, -0.00494543 ], [ 0.19422299, -1.25608976, -0.5601065 ], [ -0.32167902, 0.55271378, 0.42252126 ], [ -0.19993207, -0.94235154, 0.32277395 ], [ -0.0025914, 0.25011275, 0.74308741 ], [ 0.82362941, 0.95940492, -0.169094 ], [ -0.02669972, -1.16768244, 0.23796147 ], [ -0.47927824, -1.15606522, 0.25688458 ], [ 0.560462, -1.31114825, -1.15493592 ], [ -0.43793125, -0.41656884, 0.70959213 ], [ -0.16011827, -0.39991601, 0.41102064 ], [ 0.22962503, 0.53715687, 0.48964781 ], [ 0.51322827, -0.15621832, 0.09569792 ], [ 0.24592406, -0.1693616, -0.28195196 ], [ 0.63349944, 0.65428644, 0.56594259 ], [ 1.16336606, 0.35477467, 0.71010173 ], [ -0.41241954, 0.32876218, 0.33977217 ], [ -0.0465394, 0.07343412, 0.43779746 ], [ -0.28396496, -0.47312088, 0.47047116 ], [ 0.95001327, -0.23265204, 0.33747407 ], [ -0.04890425, -1.06743709, -0.01841276 ], [ -0.04214079, 0.24274976, 0.18384601 ], [ -0.40930348, -0.94594161, 0.23427277 ], [ 0.14676494, 1.21376189, -0.54898903 ], [ -0.80791094, -0.84426128, -0.35889558 ], [ -0.26106053, 0.30565153, 0.03507811 ], [ -0.14244833, -0.34189905, -0.34868591 ], [ 0.9677941, -0.08936407, -0.28205349 ], [ 0.23160346, 0.06215189, 0.39111081 ], [ 0.08849228, 0.20403232, 0.11947071 ], [ -0.02132299, 0.26862236, -0.03202889 ] ]
[ [ 0.0270819945733164, -0.002993905751542471, -0.0018857915168499757 ], [ -0.002993905751542471, 0.02321511290773168, 0.004249624755228484 ], [ -0.0018857915168499757, 0.004249624755228484, 0.02766473664299771 ] ]
true
null
null
null
null
null
3.325648
1.009185
null
CO_1060858325091999725843427
10608583250919997258434272805901124295555246980159014106605981820275041579868825360898475829853430322455782107153199984499967256895317959981448652722468029
12774184330666805378905179964737666936861269526198617480648553135963977620444674389041564401894362857560860685618593163140204882433390115364372266468005698
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.25748153, 1.50013805, 8.57052268 ], [ 0.89001045, 10.38188328, 6.42658719 ], [ 1.93694278, 5.71875399, 4.10018916 ], [ 2.34620446, 6.94496196, 1.11975121 ], [ 10.95369321, 5.23194957, 10.22347554 ], [ 9.03367519, 8.65529877, 4.80822345 ], [ 7.57647364, 0.30862615, 7.89265241 ], [ 5.78124655, 2.77170751, 6.24240653 ], [ 9.71540499, 2.42105009, 0.20166533 ], [ 9.77714288, 0.91172252, 5.46478998 ], [ 1.4360597, 9.98798583, 9.73334556 ], [ 5.94639005, 6.53384008, 4.6632308 ], [ 4.41832409, 10.62232921, 6.07395638 ], [ 6.32465737, 2.51947499, 9.9276477 ], [ 5.25236905, 6.29911603, 9.5303234 ], [ 10.88104541, 5.97940901, 7.21976238 ], [ 7.18262649, 4.92649037, 1.29681374 ], [ 4.06097985, 0.99435267, 2.90702439 ], [ 8.43308231, 7.91416394, 8.30277276 ], [ 10.09419097, 6.00412352, 2.17433461 ], [ 2.5213872, 2.18443887, 5.81797287 ], [ 4.07895803, 9.36172937, 0.18400573 ], [ 0.74238289, 2.83234418, 3.24800264 ], [ 9.37047363, 10.42749175, 10.96274235 ], [ 2.80163633, 7.62050594, 6.85314105 ], [ 2.98927138, 1.13072127, 11.01453686 ], [ 2.9508847, 4.24199537, 8.59030193 ], [ 3.66102924, 4.17101335, 0.63312806 ], [ 7.11533859, 8.11048705, 0.36372368 ], [ 7.46188112, 10.83242078, 2.1801367 ], [ 3.47696629, 8.61649336, 3.80112821 ], [ 8.57412899, 3.83800306, 4.8683794 ], [ 0.93283888, 5.4278996, 8.60977403 ], [ 7.6396871, 7.32520663, 5.42822827 ], [ 5.85788348, 0.4689504, 6.83382541 ], [ 10.41479835, 10.32227398, 5.41707625 ], [ 3.7650071, 8.28277599, 1.8588483 ], [ 0.22937945, 4.8512856, 3.2105204 ], [ 10.4094602, 2.51283769, 4.32281518 ], [ 3.75137528, 6.24651904, 8.057979 ], [ 10.02608212, 7.71834001, 6.87595639 ], [ 8.00418822, 9.72756511, 7.53552434 ], [ 1.25447147, 6.21971253, 6.12210029 ], [ 8.35962615, 8.7621796, 10.10018566 ], [ 9.38100524, 1.1585931, 7.48749973 ], [ 1.71132701, 8.87464715, 8.02072811 ], [ 3.49418529, 6.01250172, 11.00592663 ], [ 2.74924045, 0.11305351, 6.58660996 ], [ 9.79617064, 4.65046829, 0.50056993 ], [ 1.98212843, 3.77762177, 4.74616017 ], [ 2.51025263, 3.42220355, 10.38584137 ], [ 4.58913746, 1.75888676, 10.15915348 ], [ 8.84059018, 0.64803447, 1.16252411 ], [ 5.46879429, 3.77032769, 1.01893644 ], [ 8.51140803, 9.38172421, 1.24931641 ], [ 11.06530265, 9.62444897, 10.79819228 ], [ 2.8883398, 5.18952448, 2.236081 ], [ 2.29049287, 8.62478829, 11.13054557 ], [ 6.59411975, 4.3953873, 5.31001766 ], [ 9.94130729, 7.52377469, 3.54657993 ], [ 8.19057168, 10.37655715, 3.98010464 ], [ 1.23261212, 0.73867314, 10.00642093 ], [ 3.3982011, 10.66985181, 10.03806562 ], [ 9.73946011, 6.29142292, 8.99992434 ], [ 9.60345316, 4.97621498, 6.06548267 ], [ 8.32896781, 6.69523906, 1.3675925 ], [ 6.02544086, 9.71351771, 1.15304071 ], [ 6.2296746, 5.71424211, 2.91504933 ], [ 5.46179116, 8.39707009, 4.02961228 ], [ 2.02747938, 8.99056908, 5.33090516 ], [ 9.81187192, 0.8628653, 10.10970668 ], [ 6.46247263, 6.21389276, 11.19711371 ], [ 4.41383305, 8.86595478, 6.79122992 ], [ 0.10114808, 10.84107622, 8.27511155 ], [ 5.05252574, 4.29862523, 9.33094052 ], [ 1.98032794, 1.40735923, 3.89460663 ], [ 1.59816711, 2.70243954, 7.70810082 ], [ 0.3513406, 6.38801958, 0.59929814 ], [ 3.39015689, 11.12672298, 1.26955778 ], [ 5.87149503, 0.72725703, 2.3360141 ], [ 4.35415657, 1.85984564, 4.85066905 ], [ 6.86594503, 6.73793798, 8.36115337 ], [ 7.13211006, 0.58420049, 9.73610294 ], [ 3.70469673, 6.7247454, 4.8918846 ], [ 0.29671403, 1.10405796, 6.19594279 ], [ 1.74576488, 7.49716735, 3.07704685 ], [ 8.70095913, 4.4995811, 2.94892934 ], [ 10.77410985, 3.29573132, 9.75205404 ], [ 3.11821051, 2.27206683, 1.52979599 ], [ 7.82297091, 3.27039153, 11.25216853 ], [ 11.27904438, 2.32250418, 1.47734084 ], [ 3.96119822, 10.60589015, 4.12013642 ], [ 7.82705827, 2.02094551, 5.42784828 ], [ 5.29182614, 8.24514556, 10.34729847 ], [ 6.76781276, 2.55786926, 7.97899605 ], [ 3.97712315, 3.31013797, 6.98978983 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3905" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4946139821497711046756475
4946139821497711046756475490814040550559554503122662388526864503116024212322320784785493633001131301016535924979814132970600523054603300683137551320434075
2025-04-16T20:22:40
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-954.076276
[ [ -0.91758089, 0.68621839, 0.34174433 ], [ -0.49519039, 0.41136738, -0.61105095 ], [ 0.24705891, 0.19034277, -0.74343506 ], [ -0.13404042, 0.10864662, -0.28025328 ], [ -1.09866183, 0.56027543, 2.22855071 ], [ -0.51883311, 0.32101795, 0.04477162 ], [ -2.02228127, -0.3612806, -0.50372021 ], [ 0.294066, 0.60716928, 1.09852687 ], [ -0.4454121, 2.4395415, 1.61692149 ], [ -1.14945907, 0.41253403, 1.15034789 ], [ 0.44461902, -0.32401133, 1.57521076 ], [ 0.52273805, 0.20958933, -0.27650638 ], [ 1.08751692, -0.24867776, 0.12949901 ], [ -1.39966464, -0.29994881, 0.27321485 ], [ 0.50732644, -0.49785289, -0.00040904 ], [ -2.66200747, -0.29058547, -0.16710041 ], [ 1.04794082, 0.12136987, -0.96948293 ], [ 0.28706726, -0.44015882, -1.55960819 ], [ 1.21200129, -0.85998011, -0.10626575 ], [ -0.06314133, 0.33315426, -1.0476148 ], [ 0.23567479, 0.26211098, -1.10070893 ], [ 0.32155452, -0.65467106, 0.22424055 ], [ 1.20710564, 0.65417186, 0.26059671 ], [ 1.27158773, -1.64264233, 1.54386711 ], [ 0.5988686, -0.44539607, 0.43450391 ], [ 1.1133901, 0.54746749, 0.63800869 ], [ 0.92095292, 0.05795513, -0.04177452 ], [ 0.68581106, -1.05583157, -0.89864616 ], [ -0.72700457, -0.65858683, 0.49630193 ], [ 0.62869155, -0.50151228, -0.26782588 ], [ -0.42159565, 0.76172856, -0.22862102 ], [ -0.59501678, 0.0722926, 1.09035997 ], [ 1.11868076, 0.3701317, -1.64415879 ], [ -0.48269696, 0.03994981, 0.18025442 ], [ -0.29126368, 0.60858006, -0.25263252 ], [ 1.223051, -0.37205206, 0.76729461 ], [ -0.15783329, -0.19669023, 0.52562408 ], [ -0.17645934, 0.10892628, 0.18617903 ], [ -0.13121268, 0.70048084, -0.27926793 ], [ -0.52823744, 0.43927267, -0.22028967 ], [ 0.41394941, -0.21112151, 1.03794145 ], [ 0.25948869, 0.27591512, -0.19478968 ], [ 0.17514124, 0.14973092, 0.00243721 ], [ 0.34840059, -0.44278655, 0.52382859 ], [ 1.55288191, 0.22930714, -0.75012484 ], [ -0.12529872, -0.21979388, -0.60560824 ], [ -0.16147554, 0.31766513, 0.06585618 ], [ -0.93028037, 0.40294114, 0.09590936 ], [ 0.11339396, 0.58608539, 0.64938465 ], [ 0.36642289, -0.62826876, 1.07135424 ], [ -0.20009889, -0.42415457, 0.14498348 ], [ -0.30632066, 0.44281631, -0.32583557 ], [ 0.54087343, 0.92592316, -0.87320603 ], [ -0.93228807, 0.24953729, 0.00308375 ], [ -0.27402765, -0.52902558, -0.93817049 ], [ -0.20028542, 0.21236874, -0.06530462 ], [ -0.02929144, 0.63027198, 0.55323212 ], [ 0.26812531, -0.42042506, 0.3695478 ], [ -0.46258138, 0.2579996, -0.18706408 ], [ 0.28054191, -0.45011387, -0.55772921 ], [ -0.26680082, -0.23365578, -0.56329774 ], [ 0.33698792, 1.06471698, -0.21573494 ], [ -0.32691693, -0.31090336, -0.58395149 ], [ 0.24203509, 0.7680959, 0.2114127 ], [ 0.86883786, -0.07901113, 0.16145457 ], [ 0.16679581, 0.43917925, -0.14429301 ], [ 0.42856758, -0.6779124, 0.10889596 ], [ -0.89033481, 0.26224507, 1.00349916 ], [ 0.36676488, -0.28259078, 0.31732227 ], [ -0.00167427, -0.5248403, -0.34755694 ], [ -0.00020096, -1.05438096, -1.19018138 ], [ 0.0413535, -0.09716476, 0.10421319 ], [ 0.12640658, -0.06132276, -0.15099132 ], [ 0.10378109, -0.43104929, -1.62307863 ], [ -0.15483484, 0.31569242, -0.61215379 ], [ 0.22747653, -0.31744185, 0.30377699 ], [ 0.50095053, 0.38314289, 0.18387338 ], [ 0.17531896, -0.42530785, 0.45254619 ], [ -0.44841467, -0.56700543, -1.36382013 ], [ -0.76421892, 0.82068692, 0.76282685 ], [ 0.02446999, 0.38880584, 1.04453913 ], [ -0.94347829, -0.09964277, -0.08386069 ], [ -0.57775167, 0.60243791, -0.64279769 ], [ -0.28957247, 0.07959349, -0.01649013 ], [ 0.6070946, -0.13537933, 0.43553851 ], [ -0.27528659, -0.08999902, 0.13762574 ], [ 0.04532919, 0.59696241, -1.28111355 ], [ 0.08997795, -1.46897845, -0.3759318 ], [ -0.22818169, -0.09754107, 0.35633589 ], [ 0.78448419, -0.53673009, 0.1556543 ], [ -0.48663897, -0.64342888, -0.65240861 ], [ 0.23454971, -0.4015608, 0.66681122 ], [ -0.00386338, -0.81106902, -0.13736198 ], [ -0.50592905, 0.96594477, 0.48630962 ], [ 0.46383148, -0.54755786, -0.60257911 ], [ -0.94641108, -0.36732163, 0.08851736 ] ]
[ [ 0.024428191100714883, -0.0030880752507358024, 0.0038727533091213115 ], [ -0.0030880752507358024, 0.018859989172050215, 0.004312653730117393 ], [ 0.0038727533091213115, 0.004312653730117393, 0.024744595430561414 ] ]
true
null
null
null
null
null
2.960437
1.02266
null
CO_8009941126211246233710570
800994112621124623371057080506012246388818684361970231561016567640888700038734419945921470918159231266833073848370548387271103671257217000106487836672348
10223798685476366023904142903179768208859225621495577836768761059378768217050958323571302070505298581122920404952970583431465949059002684744383363054531941
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.01907534, 1.48182769, 8.66732327 ], [ 1.05075775, 10.30959123, 6.50711175 ], [ 1.97213781, 5.61845823, 4.10261232 ], [ 2.21767637, 7.06957751, 0.96207671 ], [ 10.85247862, 5.27919199, 10.11795289 ], [ 9.27426206, 8.53649913, 4.80078288 ], [ 7.5915126, 0.29793967, 7.93527384 ], [ 5.85651238, 2.42617954, 6.10519524 ], [ 9.71286105, 2.46109472, 0.17770718 ], [ 9.7455016, 0.57609102, 5.36145371 ], [ 1.27854155, 9.97726694, 9.75590711 ], [ 6.0095259, 6.43966126, 4.56484373 ], [ 4.36842376, 10.45365383, 5.90084967 ], [ 6.24085812, 2.7861153, 10.06841556 ], [ 5.23015044, 6.44784732, 9.63034351 ], [ 11.03804647, 6.03416496, 7.06075621 ], [ 7.27886956, 4.94664225, 1.3209237 ], [ 3.84999721, 1.06606635, 3.01931191 ], [ 8.27252286, 7.9634348, 8.17584462 ], [ 10.16450703, 5.98578675, 2.15062809 ], [ 2.38275507, 2.11799977, 5.98883554 ], [ 4.21805875, 9.66647333, 0.20800795 ], [ 0.42404063, 2.76364552, 3.3001614 ], [ 9.09203257, 10.68903636, 10.93238697 ], [ 2.91273437, 7.6172598, 6.89531519 ], [ 3.00769334, 1.21466067, 11.07700699 ], [ 2.85186465, 4.16884431, 8.60902956 ], [ 3.77271369, 4.23486976, 0.74398421 ], [ 7.2896341, 8.21482009, 0.34458433 ], [ 7.40701822, 11.00378127, 2.37397954 ], [ 3.5463607, 8.46356605, 3.63784502 ], [ 8.63069268, 3.80341236, 4.85524177 ], [ 0.96514135, 5.27563474, 8.76654771 ], [ 7.747407, 7.26767607, 4.99158216 ], [ 5.91449567, 0.23524318, 6.57579375 ], [ 10.6552879, 10.09081227, 5.34971063 ], [ 3.8391495, 8.27202413, 1.65900601 ], [ 0.22514809, 4.85722478, 3.17015593 ], [ 10.0978844, 2.19024719, 4.24880556 ], [ 3.68048695, 6.09235897, 8.15525826 ], [ 9.90036251, 7.69080173, 6.56053919 ], [ 7.85961431, 9.69107976, 7.382964 ], [ 1.34085918, 6.40140284, 5.98648488 ], [ 8.25001693, 8.79397111, 10.01593096 ], [ 9.34054718, 0.95321405, 7.43641569 ], [ 1.66439128, 8.80336886, 8.01356353 ], [ 3.47640367, 6.02855411, 11.06340212 ], [ 2.85406451, 0.12955568, 6.65466114 ], [ 9.73119634, 4.62553727, 0.46782674 ], [ 1.78120688, 3.75219146, 4.80600094 ], [ 2.71037714, 3.31952496, 10.40253671 ], [ 4.95624959, 1.46472596, 10.66520782 ], [ 8.65090494, 0.75433829, 1.24124705 ], [ 5.67887261, 3.80405973, 1.04288315 ], [ 8.5603935, 9.55934268, 1.32235802 ], [ 10.87748328, 9.76422074, 10.65266579 ], [ 2.80230489, 5.12757008, 2.19723718 ], [ 2.20778737, 8.66535703, 11.0505262 ], [ 6.66031096, 4.31304208, 5.36500892 ], [ 10.21420116, 7.49896943, 3.52535481 ], [ 8.47726224, 10.62700888, 4.22542681 ], [ 1.21722534, 0.72383052, 10.13875678 ], [ 3.33641098, 10.75706035, 10.10711289 ], [ 9.75436471, 6.1915663, 8.74256588 ], [ 9.83599242, 4.79142264, 6.08501742 ], [ 8.41539462, 6.7863598, 1.4343009 ], [ 6.09426063, 9.89878997, 1.0689367 ], [ 6.26239151, 5.87160074, 2.75633059 ], [ 5.40367441, 8.39011419, 4.19505693 ], [ 2.37255406, 9.09034526, 5.45948435 ], [ 10.0318781, 1.04605112, 10.25743201 ], [ 6.64164835, 6.17082087, 11.1261147 ], [ 4.44262326, 8.84133918, 7.04592186 ], [ 0.17221824, 10.84874259, 8.27107857 ], [ 5.00212079, 4.31488336, 9.73922129 ], [ 1.88313285, 1.46690723, 3.80521274 ], [ 1.48803923, 2.6868792, 7.79454201 ], [ 0.27019801, 6.469361, 0.47071634 ], [ 3.44716255, 11.23477869, 1.37503375 ], [ 5.88017075, 0.78548753, 2.6678008 ], [ 4.32989445, 1.78859387, 4.88274935 ], [ 6.77247759, 6.80585672, 8.32533647 ], [ 7.5830927, 0.0271055, 9.84023545 ], [ 3.77890507, 6.53603382, 4.88841606 ], [ 0.38837135, 1.00026738, 6.08187268 ], [ 1.83944248, 7.39026125, 3.01309119 ], [ 8.71959737, 4.50886046, 3.04468976 ], [ 10.68637426, 3.35987765, 9.76914898 ], [ 3.25941251, 2.40863686, 1.49364056 ], [ 7.80209871, 3.23360538, 11.17137682 ], [ 11.28368757, 2.51917771, 1.47192385 ], [ 3.78514753, 10.52477974, 3.9004043 ], [ 7.82606773, 2.04574998, 5.50228841 ], [ 5.39515108, 8.25224103, 10.45478758 ], [ 6.55292097, 2.29999984, 8.13226029 ], [ 3.98186083, 3.23731592, 7.04640223 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_4054" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4949981856817462522009173
4949981856817462522009173155747909551867717227279649062130462180370577269130248615105935731769499602085827263907920048635838719255327996620259591620778019
2025-04-16T16:42:47
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.433863
[ [ -0.20003042, 1.15742196, 0.1487192 ], [ 0.673162, -0.10443807, -1.2432754 ], [ -0.19204801, -0.79158105, 0.79521136 ], [ 0.71234621, -1.41243715, -0.74375907 ], [ 1.44427279, -2.2964847, 0.41429003 ], [ -0.10355732, -0.54264885, 0.68146646 ], [ 0.54591798, 1.0366726, 0.01140383 ], [ 0.32418962, 0.48532502, 1.08822568 ], [ -0.65300712, 0.75762937, 0.95637172 ], [ -0.55148056, -1.07847414, 2.21811434 ], [ 0.11525681, 0.32007547, 0.2123512 ], [ 1.91632217, -0.64139238, -0.66688772 ], [ 0.18197703, 0.4424644, -0.5965408 ], [ 0.47500462, -0.36393967, -0.09479986 ], [ 0.29603912, 0.94924541, -0.08815092 ], [ -0.54162506, -0.25165581, -1.4500696 ], [ -0.0330923, -0.29173032, -0.19834267 ], [ -1.97728887, 0.77130375, 0.78593512 ], [ 0.18080225, -1.18948587, -1.54737728 ], [ 1.00180879, 0.02253362, 0.45930752 ], [ 0.27461644, -0.97328648, -0.55417572 ], [ 0.65584287, -0.72267834, -0.30224428 ], [ 0.47577851, -0.53746121, 0.25415147 ], [ -0.56695209, 0.66996808, -0.06593446 ], [ 0.03235952, 1.17679527, -0.8354721 ], [ -1.45743998, -0.69373617, 0.49586355 ], [ -0.15195246, 0.28768363, 0.82447852 ], [ -2.17678335, 1.48451841, 0.19243168 ], [ -1.14074609, 0.47413289, 1.85945989 ], [ 0.11059912, 0.78856764, -1.68257084 ], [ 0.22788983, -0.31064136, 1.30573523 ], [ -0.46827263, -0.53416575, 0.2123958 ], [ -0.0045716, -0.54350705, 0.67286597 ], [ 0.97074105, 0.2071506, -0.20188645 ], [ -1.26963553, -0.7040846, -0.27249076 ], [ -0.55870299, 0.10784573, -0.46146271 ], [ 0.3429843, 0.48223702, -0.93865955 ], [ -0.0778259, -0.45810173, -0.37630794 ], [ -0.74043532, 1.52280468, -0.41963837 ], [ 0.08391816, -0.62587447, 0.0882845 ], [ -0.99280771, 0.32707359, -0.4574426 ], [ 0.22648223, -0.1027312, -0.50287015 ], [ 0.74393606, 0.07179239, -0.09135333 ], [ 1.20268844, -0.72617675, -0.08572202 ], [ 0.33627839, -0.38527414, -0.75515354 ], [ 0.32655787, 0.13649609, -0.10959364 ], [ 0.01620999, -0.44591519, 0.58010093 ], [ 1.19082695, -0.30749454, 0.34684976 ], [ 0.36509675, 1.23222804, -0.29554092 ], [ 0.24783379, 1.09861091, -0.41507332 ], [ -0.2238652, -0.0578412, -0.81951161 ], [ 0.40167424, -0.07059006, -0.18268913 ], [ -0.05197078, -0.91902612, 0.11117968 ], [ -0.22146126, -0.34356432, 0.30213773 ], [ -0.15650792, -0.58470601, 0.04539606 ], [ 0.47091371, -0.393862, -0.5046753 ], [ 0.2575927, 0.46294976, 0.26845889 ], [ -0.40263085, 0.04677429, 0.11344739 ], [ 0.59303536, -0.22793932, -0.25656083 ], [ 0.0587797, 0.38335437, 0.57180527 ], [ 0.44816058, -0.77388422, 0.92046014 ], [ -0.14659567, 0.40453688, -0.53821889 ], [ 0.04045107, 0.36756759, 0.00315392 ], [ -1.05827009, 0.35062065, 0.05449816 ], [ -0.89647429, 0.63583937, 0.40528616 ], [ 0.32553556, -0.26354466, -0.35055758 ], [ 0.74085218, -0.42505409, 0.19632853 ], [ -1.21952392, 0.24847745, 0.59402825 ], [ -0.32591348, 0.4028495, -0.22010134 ], [ 0.00908414, -0.69609044, 0.47888312 ], [ 0.40263212, -0.49089892, -0.70439436 ], [ -0.16919007, -0.65317612, -0.10479545 ], [ -0.3994933, -0.74321346, 0.70964348 ], [ -0.47443129, -0.20273918, 1.16144304 ], [ -0.68700142, 0.41406831, -0.06707706 ], [ -0.48298824, 0.87653323, 0.43863978 ], [ -0.042221, -0.09139845, 0.48271312 ], [ -1.11087661, 0.19721012, -0.0008304 ], [ -0.44862279, -0.20888038, -0.76728733 ], [ 1.44044677, 0.17058705, 0.01486289 ], [ -0.7888257, -0.03332521, -0.23003462 ], [ -0.05287123, 0.02311267, 0.37366891 ], [ -0.06808246, 0.78079573, 0.63081323 ], [ -1.20573929, 0.08931595, -0.54914713 ], [ 0.31676201, -0.24263275, 0.01446552 ], [ 0.30562802, -1.01560997, -0.0733229 ], [ 0.42819577, 0.09410876, 0.14836866 ], [ -0.18697951, 0.84620016, 0.46112347 ], [ 0.76072743, 0.08454487, 0.7170764 ], [ 1.44615266, 0.50685004, -0.11798306 ], [ -0.61719353, 0.56756112, -0.77873391 ], [ 0.3638347, 1.43889757, -0.76060832 ], [ 1.41781696, 0.64351564, -0.97256909 ], [ -0.13080666, -0.13898193, 0.64395683 ], [ -0.27421321, -0.46104364, -0.71296985 ], [ -0.26700259, 0.04682214, -0.3888037 ] ]
[ [ 0.016215130031686453, -0.005107321230236241, 0.000554473825461528 ], [ -0.005107321230236241, 0.018727615514086023, 0.007936480619502995 ], [ 0.000554473825461528, 0.007936480619502995, 0.020214804060633564 ] ]
true
null
null
null
null
null
2.74434
1.073581
null
CO_1083210208749512251660861
108321020874951225166086127814676710030118151207376715232384461675247775755795141360867839668660407944095473189907306813721767920557339568336489321736457
12971856202636515547420804958294060999238474124587647297941053480282426467201603223949672212915586947289449067295715946640694183049175337734381487285058395
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.19172342, 1.54047839, 8.9133174 ], [ 0.93682201, 10.43708199, 6.33951607 ], [ 1.8848597, 5.72148781, 4.05312665 ], [ 2.20408986, 7.05816661, 1.08298489 ], [ 10.78274943, 5.40880398, 10.28978434 ], [ 9.06793043, 8.57866999, 4.95855493 ], [ 7.59359497, 0.1958484, 7.80834503 ], [ 5.8835686, 2.51630714, 6.12815355 ], [ 9.7573718, 2.44170884, 0.26262817 ], [ 9.69891494, 0.70533333, 5.20430887 ], [ 1.41149791, 9.90232332, 9.75191084 ], [ 5.79243255, 6.50212278, 4.68598598 ], [ 4.42055057, 10.36055529, 6.03106757 ], [ 6.31095303, 2.88417223, 9.96872231 ], [ 5.20891059, 6.39681664, 9.5389155 ], [ 10.93562461, 5.93585448, 7.18536666 ], [ 7.3164686, 5.0661783, 1.29938543 ], [ 4.03108456, 0.91629739, 2.91503653 ], [ 8.27854519, 7.92855417, 8.2068314 ], [ 10.02597529, 6.03483974, 2.19748496 ], [ 2.50368273, 2.17177413, 5.85143346 ], [ 4.1834029, 9.47036401, 0.2392271 ], [ 0.54930491, 2.80486809, 3.34297453 ], [ 9.22584737, 10.60063765, 10.91459991 ], [ 2.6484872, 7.53337297, 7.03573501 ], [ 3.31222103, 1.17324153, 10.98100411 ], [ 2.96279773, 4.11855787, 8.50067022 ], [ 3.79624313, 4.15150013, 0.67948473 ], [ 7.22883916, 8.18461143, 0.15831133 ], [ 7.46848648, 10.92680274, 2.29279809 ], [ 3.36344159, 8.5848753, 3.73000604 ], [ 8.60005508, 3.8728096, 4.88315155 ], [ 0.92199434, 5.44418583, 8.67294081 ], [ 7.42891711, 7.44702275, 5.29075051 ], [ 5.91399071, 0.34967742, 6.62008867 ], [ 10.49752888, 10.03693901, 5.50882896 ], [ 3.81216206, 8.11518949, 1.86019312 ], [ 0.1331493, 4.94436013, 3.2644136 ], [ 10.09714538, 2.30295957, 4.14660508 ], [ 3.57064526, 6.14383943, 8.14570485 ], [ 9.88344251, 7.60762787, 6.72287557 ], [ 7.92831818, 9.60743697, 7.24588912 ], [ 1.13403278, 6.41517244, 5.97045674 ], [ 8.27734664, 8.79893629, 9.9774711 ], [ 9.37367083, 0.93822347, 7.23933418 ], [ 1.37192911, 8.58590708, 8.12884217 ], [ 3.50141921, 6.04274324, 11.03993772 ], [ 2.74362303, 0.17550993, 6.38558452 ], [ 9.58841726, 4.58183319, 0.56496597 ], [ 1.77524142, 3.7571035, 4.89105324 ], [ 2.92164438, 3.25501189, 10.35135048 ], [ 5.10532915, 1.45530861, 10.38062649 ], [ 8.72355761, 0.81335165, 1.16682447 ], [ 5.67632777, 4.06394638, 0.74113517 ], [ 8.5377677, 9.56690742, 1.15142149 ], [ 11.0217974, 9.85139166, 10.71663118 ], [ 2.69979851, 5.12758526, 2.16272884 ], [ 2.2739907, 8.57957987, 11.12250216 ], [ 6.56169582, 4.45107669, 5.46275916 ], [ 9.8522484, 7.47704131, 3.55463921 ], [ 8.4239908, 10.68052289, 4.01670895 ], [ 1.39045384, 0.77886778, 10.30002082 ], [ 3.38528689, 10.57006282, 10.04215003 ], [ 9.78006942, 6.34607996, 8.93552751 ], [ 10.06694306, 4.49329116, 6.07090703 ], [ 8.39646905, 6.89689317, 1.33401783 ], [ 6.03587878, 9.69364511, 1.1445056 ], [ 6.34535929, 5.94102392, 2.85280002 ], [ 5.14259612, 8.46343089, 4.667834 ], [ 2.19022532, 9.04515372, 5.42739951 ], [ 9.98845136, 1.06699198, 10.19723142 ], [ 6.71349844, 6.23458653, 10.99403321 ], [ 4.16710726, 8.89258523, 7.21288863 ], [ 0.60362716, 11.06058514, 8.13571082 ], [ 5.12200523, 4.35794075, 9.35293741 ], [ 2.11185077, 1.4759464, 3.68673407 ], [ 1.56719223, 2.71450461, 7.72332094 ], [ 0.34844884, 6.32000965, 0.57983215 ], [ 3.63718915, 11.13803327, 1.27270887 ], [ 5.91937315, 0.76227917, 2.65681181 ], [ 4.49364034, 1.93133465, 4.83728285 ], [ 6.65421192, 6.85261683, 8.18895665 ], [ 7.70183841, 11.10116725, 9.64610779 ], [ 3.70858039, 6.41520575, 4.94141762 ], [ 0.37429393, 0.99335239, 5.67184965 ], [ 1.61287615, 7.54321008, 3.06679156 ], [ 8.62483836, 4.63686592, 3.01754518 ], [ 10.89219448, 3.35280586, 9.9081057 ], [ 3.33694437, 2.30283834, 1.37211469 ], [ 7.71666313, 2.99648422, 0.00374113 ], [ 11.31600013, 2.25897225, 1.58893783 ], [ 3.78622146, 10.48204365, 4.03167438 ], [ 7.71920616, 2.0378296, 5.41127156 ], [ 5.36693574, 8.31841672, 10.31705355 ], [ 6.87569332, 2.34395951, 8.14649089 ], [ 4.02663839, 3.14129934, 7.10208075 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_4403" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4950764078037111559433213
4950764078037111559433213945785972302175343982535493135129863033734041485298154139382435844991030179602287395593124927592913355897297936980487528772857550
2025-04-16T21:21:56
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.861762
[ [ -0.65964521, -0.70850804, -0.65555333 ], [ 0.26553887, 0.95344648, -0.30842611 ], [ 0.24123107, 0.09021601, 0.78777492 ], [ 0.13365225, -0.29107129, 0.94767539 ], [ 0.37442599, 0.0784228, -0.6462742 ], [ 0.0392737, 0.73745252, 0.76592444 ], [ 0.51227639, -0.53351565, 0.95291303 ], [ 0.35760272, -0.1739512, 0.35611662 ], [ -0.6897206, -0.79067696, -0.44236345 ], [ -0.03500971, -0.88550257, 0.22668955 ], [ -0.22129528, 0.38176759, -0.21650359 ], [ 0.08584176, 1.28358286, 0.01594089 ], [ 0.54874758, -1.17356725, -1.12648389 ], [ 0.33223494, -0.68598806, 0.14494701 ], [ -0.92660917, -1.19272838, 0.82825584 ], [ 0.53775764, 0.13715763, 0.04030041 ], [ 0.15786936, 0.01451861, -0.62956593 ], [ 1.57222695, 0.12875834, 0.75454017 ], [ -2.4738331, 0.46148221, 0.31803991 ], [ 1.62922831, -0.66803886, 0.58871259 ], [ 0.42627238, 1.7950784, 0.38070854 ], [ 0.05633515, -0.03322886, 0.17960801 ], [ -0.32367992, 1.05808014, 0.17881583 ], [ 0.39397467, -0.19176929, -0.53828727 ], [ 0.80352722, 0.22561862, -0.79133946 ], [ 0.03144136, -0.04024505, -0.03207001 ], [ -0.16479986, 0.35310813, -0.32788849 ], [ 0.06752668, 0.66531018, 0.08982209 ], [ 0.06646992, -0.35497378, -0.03326342 ], [ 0.13169415, 1.33297158, 0.58664308 ], [ -0.08663463, -0.19840527, -0.18167456 ], [ -1.31023819, 0.16408637, -0.64070072 ], [ -0.79822606, 1.02389198, -0.42377398 ], [ 0.02066483, -0.43248605, 0.02088194 ], [ 0.14603713, 0.36485911, 0.68211348 ], [ 0.18598741, -0.78485005, 0.18585602 ], [ 0.17702014, -0.16889818, 0.6448492 ], [ 0.1720435, -0.47323538, -0.16149638 ], [ 0.53837713, 0.41889751, 0.30138904 ], [ 0.31716187, -0.53110192, 0.17412224 ], [ 0.76057131, -0.1365937, -0.75646211 ], [ 0.09738262, 0.16636934, 0.27377557 ], [ -0.70200101, -0.05791186, 1.262821 ], [ -0.18724977, -0.04146235, 0.19556523 ], [ 0.07462207, 0.02191926, -0.11561525 ], [ 0.22109187, -0.55421091, -0.89886074 ], [ 0.19368271, 0.01045921, -0.20212894 ], [ -0.15420768, -0.11425295, 0.48341007 ], [ -0.06337385, 0.2145114, -0.39470912 ], [ 0.19051336, -1.00187009, -0.27515135 ], [ 0.19232595, -0.00123417, 0.48005964 ], [ -0.03967934, -0.34645371, 0.18508259 ], [ -0.55955126, 0.58290868, 1.11994482 ], [ -0.34106897, -0.09574122, -0.26814897 ], [ -0.68520613, 0.08228823, 0.18062481 ], [ 0.09334367, -0.00278717, 0.06416858 ], [ -0.27756209, -0.32029117, -0.20140177 ], [ -0.073634, 0.36249907, -0.43780247 ], [ 0.21849518, -0.64974713, -0.2128482 ], [ -0.17047111, -0.31432197, -0.11420129 ], [ -0.0057517, 0.08857466, -0.20334008 ], [ 0.36984135, 0.29926109, 0.20881853 ], [ 0.51532498, 0.00847793, 0.59934859 ], [ 0.64022042, -0.60108441, 0.04118571 ], [ 0.87859693, 0.23742795, -0.02592911 ], [ -1.25191518, 0.59351799, -0.53912326 ], [ -0.06569865, -0.78363653, -0.20497629 ], [ -0.01903194, 0.08338665, 0.10226518 ], [ 0.2945246, -0.15505764, -0.19695769 ], [ -0.67543661, 0.23976045, 0.59832376 ], [ -0.00914335, -0.09978852, -1.14800166 ], [ -0.16128837, 0.27330846, -0.66112326 ], [ -0.20729659, -0.09053985, -0.12666004 ], [ 0.93396294, 0.46306686, -0.12059191 ], [ -0.10963359, -0.03984438, -0.14742799 ], [ -0.2775553, 0.29750538, -1.21385671 ], [ -0.40223476, -0.70574554, 0.6459358 ], [ -0.127102, -0.31837446, -0.42939058 ], [ -0.7998282, 0.27383443, -1.19571439 ], [ -0.38930265, -1.26718701, 0.19822578 ], [ -1.0462076, -0.24882494, -0.19352013 ], [ 0.87462907, 0.29324967, -0.35041395 ], [ -0.93108352, -0.11259016, 0.40166886 ], [ -0.52677352, -0.40884082, 0.73389684 ], [ -0.65701095, 0.2807341, 0.91096832 ], [ 0.14068695, 0.11034867, -0.25321373 ], [ 0.28943052, -0.1296303, 0.25131008 ], [ 0.04667947, -0.00918348, 0.11693854 ], [ -0.38233851, -0.87778459, -0.22960354 ], [ 0.012126, 0.23876908, -0.09419033 ], [ 0.58369942, 0.10206174, 0.21467841 ], [ 0.37209526, 0.63840946, 0.01459943 ], [ 0.04893008, 0.87530908, 0.00163168 ], [ 0.53529021, 0.37350066, -0.25938346 ], [ 0.32860892, 0.14862889, -1.07322757 ], [ -0.32029016, 0.67552393, 0.21533328 ] ]
[ [ 0.05473939781134023, 0.004387323824816606, -0.0014093329104206587 ], [ 0.004387323824816606, 0.05250281857065032, 0.00018416552592851317 ], [ -0.0014093329104206587, 0.00018416552592851317, 0.03915341963901412 ] ]
true
null
null
null
null
null
2.536526
0.828627
null
CO_2597163620794916661662218
2597163620794916661662218157865593096909633054972342895067073810546883001580973627864972627326788840166029550799708614371344796448748452744580024961085227
10941279735143440961132302603149719855828993340506955001948651042042266135154598599932284689482748142901886800186857804275718362766721825033448905342341115
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.0444933, 1.58221374, 8.35900438 ], [ 0.97288714, 10.17231026, 6.3647582 ], [ 1.93557247, 5.63490376, 3.86812437 ], [ 2.21753974, 7.29269183, 0.75773794 ], [ 11.26197766, 5.07180841, 10.33469139 ], [ 9.08801002, 8.45032487, 4.71191615 ], [ 7.80552454, 0.48385783, 8.19400363 ], [ 5.81971808, 2.57470146, 6.45604198 ], [ 9.72450386, 2.36562762, 0.0871179 ], [ 9.7822661, 0.69155501, 5.20759682 ], [ 1.26009172, 9.8226964, 9.66209888 ], [ 5.7365168, 6.3006241, 4.42787286 ], [ 4.534424, 10.66648251, 6.10056349 ], [ 5.86802796, 2.55933927, 10.38402389 ], [ 5.26090236, 6.61413828, 9.70442812 ], [ 10.91340124, 5.93791328, 7.03874119 ], [ 7.13575546, 4.71530641, 1.42388066 ], [ 4.13980407, 1.20414379, 3.01696544 ], [ 8.64935132, 7.86078691, 8.47105319 ], [ 10.11316219, 5.8984247, 2.124823 ], [ 2.42948165, 1.96942381, 5.86929166 ], [ 4.71595604, 10.30963167, 11.27100595 ], [ 0.90668495, 2.55607432, 3.03078761 ], [ 9.30833704, 10.3530089, 11.19600228 ], [ 2.8661144, 7.53691662, 6.7100427 ], [ 2.29081961, 1.25705211, 0.11078262 ], [ 2.89821793, 4.21285316, 8.64547027 ], [ 3.56020541, 4.2733226, 0.5438367 ], [ 7.19430159, 8.09921721, 0.6389928 ], [ 7.55527016, 11.06423609, 2.37175442 ], [ 3.42069581, 8.80651417, 3.31197449 ], [ 8.5419508, 3.79427995, 4.91212563 ], [ 0.92977865, 5.07899304, 8.372833 ], [ 7.36020327, 7.51859413, 4.74921156 ], [ 6.13477987, 0.39621129, 6.75626194 ], [ 10.55498953, 10.07444696, 5.34135327 ], [ 3.28263549, 8.9839107, 1.24114905 ], [ 0.24701888, 4.68734122, 3.10083381 ], [ 10.44323892, 1.89112245, 3.78294144 ], [ 3.53479108, 6.24547921, 8.17427356 ], [ 9.53549013, 7.58058355, 6.65135891 ], [ 8.15132985, 9.85446979, 8.02703652 ], [ 1.16728762, 6.46134682, 5.76074448 ], [ 8.38788488, 8.6172683, 10.42567811 ], [ 9.47473801, 1.15310053, 7.29499593 ], [ 1.63179707, 8.80277984, 7.81788474 ], [ 3.66901023, 6.25481374, 11.20363545 ], [ 2.83040592, 0.0840067, 6.65423673 ], [ 10.0823244, 4.29632578, 0.57637075 ], [ 1.96697028, 3.71679307, 4.75046393 ], [ 1.84683739, 4.27030724, 10.5221029 ], [ 3.63163563, 2.400259, 10.52799994 ], [ 9.02733109, 0.56697141, 1.17223977 ], [ 5.44198982, 3.63839756, 0.84330574 ], [ 8.65211641, 9.34089342, 1.53458159 ], [ 11.14837489, 9.96161653, 11.03513025 ], [ 2.9201252, 5.32295046, 2.13924438 ], [ 1.64197701, 8.04108958, 10.40598452 ], [ 6.68244709, 4.35083452, 5.62820471 ], [ 10.14706598, 7.33374798, 3.56967647 ], [ 8.39393724, 10.52291274, 4.15338865 ], [ 0.92905492, 0.91961389, 9.97342056 ], [ 2.92857716, 10.78955509, 10.29708895 ], [ 10.06523547, 6.44308698, 8.99735469 ], [ 9.722448, 4.568511, 6.26561488 ], [ 8.38682398, 6.53506039, 1.47077367 ], [ 6.2256022, 9.95266867, 1.33037674 ], [ 5.97539971, 5.14138839, 2.9314535 ], [ 5.07953165, 7.83525441, 3.29451067 ], [ 2.37764839, 9.04618981, 5.18070216 ], [ 8.96111213, 0.71805698, 10.02465732 ], [ 6.44960113, 6.16088769, 0.07746309 ], [ 4.476288, 8.8593893, 6.86066002 ], [ 0.02486009, 10.69476798, 8.15149311 ], [ 4.78739158, 4.44656005, 9.69542124 ], [ 2.17875925, 1.18770619, 3.97834153 ], [ 1.58290292, 2.73682847, 7.63922734 ], [ 0.22773848, 6.37231218, 0.67454074 ], [ 3.76298557, 0.20205246, 1.35967405 ], [ 6.1907764, 1.25554131, 2.62096047 ], [ 4.62680414, 1.82889965, 5.02932565 ], [ 6.88149235, 6.93006927, 8.61058749 ], [ 5.93470996, 0.48613155, 10.41151028 ], [ 3.77122816, 6.41309573, 5.01589401 ], [ 0.52670404, 0.92465169, 5.97397082 ], [ 1.85894109, 7.50196836, 2.92863845 ], [ 8.6329919, 4.43578644, 2.98438041 ], [ 10.56291954, 3.07120964, 9.65248462 ], [ 2.86898225, 2.65740322, 1.86146509 ], [ 7.73271778, 3.02785314, 0.06506357 ], [ 0.34560853, 1.93176484, 1.11964686 ], [ 4.25568815, 10.59594359, 4.04111393 ], [ 8.06196236, 1.91129902, 5.27236492 ], [ 5.36318316, 8.45019877, 10.65240589 ], [ 6.62749083, 2.33100032, 8.50573748 ], [ 4.04889563, 3.02516679, 7.226687 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_607" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1006370062660402136415761
10063700626604021364157614011639630055391234124835549869302869928348449170970570170696053541580622721700337375309816935311528402792364439461379817101513534
2025-04-16T20:26:41
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.562902
[ [ -0.26552676, -0.44060857, 1.31738583 ], [ 0.52021059, 0.84957978, 0.94497784 ], [ -0.02409363, -2.34138054, 1.39244456 ], [ 0.57730114, 0.803322, -2.88591784 ], [ 0.49985819, -0.3406838, -1.28738039 ], [ -0.18133345, -0.05893975, 0.10455382 ], [ -0.20254493, 0.135329, 1.14212858 ], [ 0.12335888, 0.89805643, 0.69580593 ], [ 0.44925776, -0.9384684, 1.11716826 ], [ -0.14526867, -1.68800994, 0.34439326 ], [ -0.24333976, 0.94368377, 0.60908562 ], [ -1.57737075, -0.27260941, -0.70298419 ], [ 0.44420775, 0.30556586, -0.61391065 ], [ -1.10773319, -0.81359689, -1.3793182 ], [ 0.28267306, 0.25336991, -0.10897888 ], [ 0.11006943, -0.49641546, 0.29673398 ], [ -0.05673194, -0.18144564, -0.83420304 ], [ 0.26526661, 0.20902076, 0.22812215 ], [ -0.4758155, -1.3487778, 0.77652029 ], [ -1.17903312, -0.46481227, 0.53587448 ], [ 0.42235372, 0.60926218, -0.3852625 ], [ 0.27715654, -0.60342872, 0.85339147 ], [ 0.28818697, 0.25109638, -0.41667054 ], [ -0.08104007, 0.00654819, -1.32923889 ], [ 0.99994141, -0.9872266, -0.08862745 ], [ 0.23488046, 0.01254584, -0.12282181 ], [ 1.29143306, -0.40821115, 0.98835702 ], [ 0.44006144, -0.3411277, 0.52344689 ], [ -1.13101008, 0.95805913, -0.45210276 ], [ -0.29485229, 0.87543813, -1.30581376 ], [ 1.11085216, 0.1953976, -1.28437169 ], [ -1.11495485, 0.63022082, -0.0939133 ], [ -0.55596541, 0.67490832, -0.76807467 ], [ 1.04769794, 0.84824076, 0.0124363 ], [ -0.635809, -0.92073025, -0.2410156 ], [ -0.10629876, 0.04509893, -0.24131192 ], [ -1.20748893, -0.68038249, 1.64583409 ], [ -0.22838772, 0.22887047, -0.24972007 ], [ 0.36572793, 1.11419745, -0.87738579 ], [ -1.04035212, -0.10573942, -0.73218052 ], [ -0.21287693, -0.07872496, 0.64530322 ], [ -0.15769818, 0.5619704, -0.60918647 ], [ -0.39428441, -0.14686908, 1.20447106 ], [ -0.08642727, 0.25077621, -0.28050465 ], [ -0.14926781, 0.04790502, -1.33890476 ], [ -0.57921504, -0.19494222, 0.76517494 ], [ -0.26162927, -0.82835017, 0.27012298 ], [ 0.46397494, -0.60501151, -0.28432599 ], [ -0.20011514, 0.4320494, 0.40845367 ], [ -0.1225724, 0.00581275, 0.44237414 ], [ -0.81047713, 0.33434966, -0.6751478 ], [ -0.07565565, 0.19235946, 0.539442 ], [ -0.65703851, 0.0977499, 0.20218523 ], [ -0.15544817, -0.40860074, 0.58476874 ], [ -0.80508387, -1.01096132, 0.84539757 ], [ -0.12781815, 0.95170108, -0.73400909 ], [ 0.34544021, 0.21288393, -0.54560537 ], [ 0.21054778, -0.55106499, 0.35702564 ], [ 0.17096524, -0.03140726, -0.88132503 ], [ 0.8124799, 0.09469594, 0.02447578 ], [ 0.38701884, -0.59816057, -0.34634828 ], [ -0.10564554, 0.09924717, -0.37138786 ], [ -0.57385267, -0.51574211, -1.62597808 ], [ 0.61392639, 0.00489651, -0.38156797 ], [ 0.81119395, 0.39407256, 0.39582888 ], [ -0.43623844, -0.17841652, 0.36301959 ], [ 1.15857122, -0.17960734, 0.4182286 ], [ 0.12876212, 0.64553104, 0.18073799 ], [ 0.49872275, -1.31130308, 1.31909948 ], [ -0.11264351, -0.33935251, -0.15997945 ], [ 0.43867128, -0.52225745, 0.38015091 ], [ 0.65409246, 0.58333208, 0.33963753 ], [ -0.007531, 0.29368215, -0.23543006 ], [ -0.69168355, -0.34516705, -0.74313238 ], [ -0.10977277, -0.28506765, 0.17663056 ], [ 0.24853617, -0.36135003, 0.07112077 ], [ -0.17660454, 0.39133646, 0.10315334 ], [ 0.20101477, 0.29009961, -0.43056067 ], [ -0.65438865, -0.36511576, -0.20915448 ], [ 0.63996935, 0.08124514, 0.31589285 ], [ -0.2806885, -0.33098984, -0.03760115 ], [ 1.01546746, 0.97488986, 0.16969113 ], [ 0.05545487, 0.3133888, -0.00484484 ], [ -0.13683138, 0.72721198, -0.03554289 ], [ -0.44594532, -0.30044678, 0.45676816 ], [ -0.60740955, 0.84975731, 0.51386895 ], [ 0.0225647, 0.27821941, 0.20240915 ], [ 0.82169757, 0.68925305, -0.49104013 ], [ -0.03893118, 0.41724892, 0.58333968 ], [ -0.14664697, 0.2549975, 0.45308058 ], [ 0.41078319, 0.76717143, 1.08140164 ], [ -0.14927708, 0.01697807, -0.07848914 ], [ 1.04159034, -0.14140295, 0.17544914 ], [ 0.69580639, 0.5237937, -0.43233197 ], [ -0.02781605, -0.31636355, -0.34477291 ], [ -0.20194378, 0.77548392, 0.0731172 ] ]
[ [ 0.04878853173563922, -0.00018775984251336294, 0.0006270534515092083 ], [ -0.00018775984251336294, 0.03524942760168381, 0.0068077201404635555 ], [ 0.0006270534515092083, 0.0068077201404635555, 0.03693220543341485 ] ]
true
null
null
null
null
null
3.050758
0.996715
null
CO_7103186760780824790199305
7103186760780824790199305959002301224638570107447504919539715643834291323108962911305216350883156776697421178161545111041562267080557637105106788898021482
9336886222197147283448115374350911963252772619984276743334109317799601295829509375796468076719499088337897186773391309777085107890193225140569269762040732
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.00335513, 1.51699711, 8.2871126 ], [ 0.92042486, 10.33225554, 6.32920358 ], [ 2.06324688, 5.67385226, 3.92697459 ], [ 2.32948069, 7.1409283, 1.10225555 ], [ 11.1245067, 5.09290924, 10.23010717 ], [ 9.10857089, 8.55184807, 4.79516048 ], [ 7.61187316, 0.50264268, 8.41808742 ], [ 5.90873187, 2.60848663, 6.36918148 ], [ 9.68219263, 2.29773336, 11.24908882 ], [ 9.51860513, 0.77848847, 5.43394652 ], [ 1.45445957, 9.95121498, 9.76432701 ], [ 6.00080101, 6.54450323, 4.51302486 ], [ 4.49098673, 10.82867467, 6.14827121 ], [ 6.09398249, 2.70578074, 10.2953825 ], [ 5.16375338, 6.44092995, 9.61676617 ], [ 10.85879235, 6.01751652, 6.97994558 ], [ 7.25679619, 4.79904935, 1.34665866 ], [ 3.96068805, 1.04475649, 3.00830412 ], [ 8.34841352, 7.9611289, 8.27892598 ], [ 10.32697382, 5.86667476, 2.02848839 ], [ 2.42284072, 2.12167576, 5.88329442 ], [ 4.30537605, 9.71616384, 0.10555947 ], [ 0.66588973, 2.5690334, 2.99442666 ], [ 9.55314984, 10.31646067, 0.05704667 ], [ 2.79167041, 7.6780502, 6.74482227 ], [ 2.52024608, 1.31661768, 0.00328614 ], [ 2.77358357, 4.28899873, 8.45359367 ], [ 3.60362988, 4.26147212, 0.36731436 ], [ 7.32830311, 7.95111097, 0.40349381 ], [ 7.40576381, 10.85613206, 2.40788787 ], [ 3.55258946, 8.6187698, 3.75883952 ], [ 8.64241435, 3.72075105, 4.72672659 ], [ 0.94341796, 5.24818856, 8.42138534 ], [ 7.47263672, 7.50211179, 5.30976728 ], [ 6.09289429, 0.55122526, 6.95006661 ], [ 10.43315188, 10.13225951, 5.47633808 ], [ 3.68418968, 8.65335881, 1.65108359 ], [ 0.31206422, 4.67207635, 3.08960701 ], [ 10.2097295, 2.15975427, 4.23919335 ], [ 3.63884202, 6.33093779, 8.12264479 ], [ 9.79799526, 7.72399221, 6.61166628 ], [ 7.91531706, 9.83812102, 8.08350527 ], [ 1.21224713, 6.46603136, 5.74958 ], [ 8.55619329, 8.56753769, 10.30833308 ], [ 9.39197983, 1.16950754, 7.46966248 ], [ 1.77075889, 8.92453094, 7.83218501 ], [ 3.67062333, 6.26098994, 11.18787016 ], [ 2.73881103, 0.1986238, 6.72390361 ], [ 10.19420439, 4.29682213, 0.4549498 ], [ 2.12343898, 3.71548745, 4.61589843 ], [ 2.02981746, 3.94362133, 10.43654293 ], [ 4.06589438, 2.21296384, 10.55568834 ], [ 8.89875054, 0.49327801, 1.32661782 ], [ 5.54589631, 3.82229045, 0.72231871 ], [ 8.63327174, 9.31176151, 1.47400814 ], [ 0.02816742, 9.58769409, 11.19936455 ], [ 2.82274114, 5.29587305, 2.07034145 ], [ 2.47672645, 8.56646863, 10.76326894 ], [ 6.75543727, 4.34286282, 5.58190287 ], [ 9.77699412, 7.28062734, 3.48414946 ], [ 8.20821723, 10.56636531, 4.29427071 ], [ 0.96971577, 0.87973466, 10.10061188 ], [ 3.18835357, 10.97210656, 10.32897133 ], [ 9.90320136, 6.24228836, 8.9449801 ], [ 9.77661323, 4.68707838, 6.00493993 ], [ 8.59186189, 6.47613143, 1.12001745 ], [ 6.15442168, 9.79189838, 1.06674046 ], [ 6.26259624, 5.43059728, 2.92988606 ], [ 5.46900604, 8.21837984, 3.48095441 ], [ 2.11892313, 9.09879779, 5.24983792 ], [ 9.2285565, 0.61133533, 10.01397344 ], [ 6.53477522, 6.01758393, 11.14341119 ], [ 4.42373893, 8.88648789, 6.56446918 ], [ 0.3112486, 10.81871191, 8.22330185 ], [ 4.64103791, 4.43043594, 9.59229196 ], [ 1.90809265, 1.26971798, 3.88884544 ], [ 1.55896664, 2.70924192, 7.70157556 ], [ 0.39505488, 6.35772346, 0.57676513 ], [ 3.55167664, 0.04663175, 1.37069725 ], [ 5.89359559, 0.83928329, 2.58619846 ], [ 4.45475301, 1.69166514, 5.07492891 ], [ 6.70173678, 6.85673841, 8.33751381 ], [ 6.48707872, 0.73391779, 10.03688836 ], [ 3.82009036, 6.56637651, 4.84789048 ], [ 0.37983091, 1.06949774, 6.11656252 ], [ 1.88997862, 7.46482193, 3.03116081 ], [ 8.79049022, 4.33502028, 2.80565923 ], [ 10.48447656, 3.04112684, 9.56313355 ], [ 2.77907886, 2.54393198, 1.67122243 ], [ 7.85262748, 3.11846361, 11.28404105 ], [ 11.29503038, 1.84422298, 1.2319533 ], [ 4.11137913, 10.5745696, 4.16165752 ], [ 7.74490679, 1.97176201, 5.29408276 ], [ 5.38372681, 8.22514902, 10.57371071 ], [ 6.72381898, 2.71083077, 8.30419258 ], [ 3.95420358, 3.14578459, 7.0653483 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2509" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1006297503553837130459883
10062975035538371304598836125745183821845483534042679592298628818109155558931240322543668250331415653553527633356976878236271334383265612279431781688467252
2025-04-16T21:29:37
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.71491
[ [ 0.11475986, -0.70305062, -0.40316662 ], [ -0.42337529, 0.06040933, -0.33339569 ], [ -0.35994058, -0.05620858, -0.18263233 ], [ -0.62349527, 0.60975007, 0.4631374 ], [ 0.77453449, 0.18839172, 0.43361241 ], [ 0.60089312, 1.29039502, -1.17159718 ], [ -0.92622296, 0.03832209, -0.14901331 ], [ -0.02569782, -0.6021937, -0.10741161 ], [ 0.09460962, 0.42511364, 1.09943507 ], [ -0.14239359, 0.00368912, 0.64643465 ], [ 0.7758729, -0.84000099, 0.84335056 ], [ -0.96010314, 0.47591969, -0.07742553 ], [ 0.21144489, -0.42696733, 1.00464565 ], [ 1.30629843, 0.46670551, 0.76061388 ], [ -0.91656117, 0.29459795, 0.23616947 ], [ 0.76370948, -0.00398721, 1.2475828 ], [ -0.89584678, -0.98899122, 0.16763341 ], [ 0.07003624, 0.74968731, -0.17901091 ], [ 0.02342632, 0.12292091, 0.68131248 ], [ 1.22714726, -0.04915602, -0.06602824 ], [ -0.53849635, 0.74610632, -1.25809113 ], [ 0.19747745, 0.72716595, -0.45114269 ], [ -0.37206002, -0.54108739, -0.15406642 ], [ -1.25458153, -1.39118284, 0.6746137 ], [ 0.29924879, 0.11692761, 0.55966755 ], [ -0.56298428, 0.2304361, -1.26468807 ], [ -0.47366739, -0.35931189, 1.29053059 ], [ -0.68536149, -0.44392, -2.04296891 ], [ 1.17490629, 0.8454265, -0.23597538 ], [ 0.02797426, 0.01453246, -0.58468219 ], [ -0.33210644, 0.09889356, -1.34690625 ], [ 0.63983385, -0.04616662, 0.64890017 ], [ -1.21206254, 0.03389907, -0.74155487 ], [ 0.03431614, -0.15524278, -0.10959827 ], [ -0.30070564, -0.01792064, -0.33614709 ], [ -0.98353139, -0.2360735, -0.34961322 ], [ -0.21234255, 0.20276169, 0.78339091 ], [ -0.2489715, -0.17414476, 0.20022946 ], [ 0.32400653, 0.51877303, -0.4711485 ], [ 0.52790247, 0.22253148, -0.5088511 ], [ 0.40351496, -0.41853373, 0.37318257 ], [ 0.18582782, 0.65559748, -0.41508811 ], [ -1.0044938, -0.58910601, 0.65252143 ], [ -0.19804392, 0.5365519, 1.00939468 ], [ 0.17384914, 0.36516347, -0.48596703 ], [ -0.36743089, 0.07425706, -0.70603652 ], [ -0.25262497, 0.06747822, 0.45935532 ], [ 0.08465361, -0.57207084, -0.01094641 ], [ -0.94452215, -0.03791409, 0.05869522 ], [ 0.003685, -1.05994794, 0.09262707 ], [ 0.0102898, 0.12584062, -0.32472768 ], [ -0.51007928, -0.76648194, 0.07958688 ], [ -0.06491381, -0.23672433, -0.16508415 ], [ 0.24705415, 0.03723866, 0.11195912 ], [ -0.94418593, 0.13874231, -0.47665764 ], [ 0.60008885, 0.30113358, -0.38070709 ], [ 0.12659233, 0.04203395, 0.56488468 ], [ -0.43447202, -0.35949475, 0.05201892 ], [ 0.35632082, 0.39012122, -0.45375476 ], [ -0.83033124, -0.11853622, 0.75731519 ], [ 0.00907247, 0.18125049, 0.06936018 ], [ 0.37088556, -0.0248646, -0.05829937 ], [ -0.85134879, 0.43217015, 0.44432288 ], [ 0.56185059, -0.43902694, -0.3253266 ], [ 0.04716266, -0.03527176, -0.21386217 ], [ -0.28404758, -0.1963745, 0.01249521 ], [ 0.68053351, 0.01756655, 0.85908578 ], [ 0.71784482, 0.03049545, -0.43056146 ], [ 1.39724242, -0.29880243, -0.08415142 ], [ -0.109423, 0.65880677, 0.90997767 ], [ -0.1783196, -0.59346421, 0.03001778 ], [ 1.55109063, -0.08421786, 1.2617029 ], [ 0.46959205, 0.89195139, -0.23099517 ], [ 0.85752992, 0.0497398, 0.5478188 ], [ 0.27421286, 0.39784357, -0.55979753 ], [ -0.08085517, 0.21659244, 0.75306448 ], [ -0.40723586, 0.11747172, 0.39310547 ], [ 1.19937808, 0.36172675, -0.17111997 ], [ 0.02087782, 0.15114559, 0.49317096 ], [ 0.7493991, -0.79552457, 0.06187309 ], [ -0.33492388, -0.45153816, -0.09580189 ], [ -0.73624408, -0.66782515, -0.39071755 ], [ 0.00939732, 0.60414173, -0.24430526 ], [ -0.41497034, -0.07643722, -0.33184519 ], [ 0.53609067, 0.39004107, 0.04456508 ], [ 0.79229242, 0.23354017, 0.19917447 ], [ -0.08884014, 0.08155528, -0.00100001 ], [ 0.87842962, 0.10191705, -1.7620461 ], [ 0.00244399, 0.36753921, -0.2830527 ], [ -0.63017498, 0.49598995, -0.1910112 ], [ 0.35455048, -0.10533207, 0.38748771 ], [ 0.01238556, -0.20719559, -0.27192968 ], [ -0.48754145, 0.11669784, -0.0543708 ], [ 0.02751287, -1.25853277, -1.23534697 ], [ 0.2226919, -0.26327611, 0.16779346 ], [ -0.43366929, -0.41907884, 0.3093082 ] ]
[ [ 0.04437713185734685, -0.006181550499129591, 0.0023842769083052646 ], [ -0.006181550499129591, 0.032164318397224244, 0.008589003360396558 ], [ 0.0023842769083052646, 0.008589003360396558, 0.034521885896938435 ] ]
true
null
null
null
null
null
2.200115
0.894051
null
CO_4468430328543568857640318
446843032854356885764031897709874866042688306913400457262460988562166615987295585080106094666217220803561587233593625272835696087223408347954511777909125
10074483694553510738888981743256488931786918528982018748032880809891906510850148312365817777680544785363038769256502084810131884256362038557999189802362494
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.19279171, 1.51456159, 8.49003245 ], [ 1.0581121, 10.35361175, 6.48190712 ], [ 1.92947083, 5.67305998, 4.01502141 ], [ 2.25786478, 7.02887327, 0.90995522 ], [ 11.23505864, 5.05592698, 10.14632458 ], [ 9.25279143, 8.45216309, 4.6748019 ], [ 7.68034965, 0.40682877, 8.34674275 ], [ 5.93937275, 2.67843834, 6.36288248 ], [ 9.65480888, 2.38971855, 0.08717081 ], [ 9.75163882, 0.69375022, 5.37388087 ], [ 1.36797759, 10.10186368, 9.71513715 ], [ 6.00416419, 6.35729848, 4.46485512 ], [ 4.57689543, 10.78133958, 6.03904482 ], [ 5.96136545, 2.60688044, 10.19204294 ], [ 5.21050205, 6.48744036, 9.55566556 ], [ 10.82261574, 6.01611268, 6.88985333 ], [ 7.22382414, 4.91996806, 1.19446744 ], [ 3.92256559, 0.92199797, 3.10179716 ], [ 8.52035101, 7.91440503, 8.32627455 ], [ 10.14204563, 5.95355894, 1.96404182 ], [ 2.55327932, 2.17522726, 6.03133166 ], [ 4.12923779, 9.54852727, 0.2549703 ], [ 0.74788781, 2.74998604, 3.1201371 ], [ 9.47563169, 10.45478441, 11.1541627 ], [ 2.76671311, 7.60468705, 6.75276021 ], [ 2.62232375, 1.17059359, 0.11260758 ], [ 2.89331869, 4.34626327, 8.50086101 ], [ 3.64951661, 4.221541, 0.64255096 ], [ 7.14979232, 8.14673414, 0.36405995 ], [ 7.42449847, 10.97433146, 2.32938631 ], [ 3.44111529, 8.4698688, 3.80697097 ], [ 8.58956494, 3.73845743, 4.64361346 ], [ 1.03602843, 5.34930242, 8.34470819 ], [ 7.71403127, 7.24455087, 4.81137103 ], [ 6.14172647, 0.44135683, 6.93869989 ], [ 10.71002526, 10.15221232, 5.39879614 ], [ 3.71566657, 8.26757116, 1.72691896 ], [ 0.25212987, 4.7888412, 3.04416067 ], [ 10.3247453, 2.22873118, 4.20848075 ], [ 3.52713763, 6.31277493, 8.19009833 ], [ 9.71660886, 7.72563579, 6.5425465 ], [ 8.01484388, 9.82436253, 8.03485912 ], [ 1.16843905, 6.53807337, 5.79079283 ], [ 8.53063213, 8.64312709, 10.24821678 ], [ 9.35976629, 1.09106909, 7.39008609 ], [ 1.79504038, 8.9285638, 8.00105775 ], [ 3.71882955, 6.15994178, 11.13998196 ], [ 2.84527199, 0.1956652, 6.69963073 ], [ 10.10784568, 4.44547638, 0.44432721 ], [ 1.95766634, 3.81811064, 4.82214917 ], [ 1.94577677, 4.18187465, 10.52129454 ], [ 4.02437588, 2.27409255, 10.67909785 ], [ 8.78423518, 0.68254836, 1.19273697 ], [ 5.55203001, 3.76379552, 0.7644396 ], [ 8.60975726, 9.44621779, 1.39958342 ], [ 11.23962785, 9.79912833, 11.09566676 ], [ 2.77749963, 5.23383073, 2.08785036 ], [ 2.36965188, 8.61530659, 10.89788395 ], [ 6.67826512, 4.31517068, 5.39001154 ], [ 10.25645654, 7.49228703, 3.30576794 ], [ 8.39407161, 10.41024239, 4.09277068 ], [ 1.04466766, 0.87026169, 10.11747954 ], [ 3.29631343, 10.86609289, 10.18546297 ], [ 9.94435086, 6.34592475, 8.83074876 ], [ 9.75673236, 4.67438123, 5.971058 ], [ 8.35745404, 6.68578919, 1.26045086 ], [ 6.08080725, 9.81413149, 1.14708058 ], [ 6.00000126, 5.53908895, 2.74101043 ], [ 5.31447878, 8.1362492, 3.94232999 ], [ 2.03400905, 8.95702466, 5.24274924 ], [ 9.53800223, 0.82553296, 9.94442846 ], [ 6.43830863, 6.14410579, 11.03895896 ], [ 4.31658392, 8.87364505, 6.6169906 ], [ 0.01513923, 10.73417466, 8.2366552 ], [ 4.71644344, 4.38587546, 9.5756348 ], [ 2.01294458, 1.33345566, 3.98776795 ], [ 1.72392694, 2.67409153, 7.83012518 ], [ 0.18953331, 6.43932126, 0.4411214 ], [ 3.35773115, 11.1553991, 1.42963902 ], [ 5.85257321, 0.98335089, 2.63753526 ], [ 4.51379776, 1.65505902, 5.14454379 ], [ 6.82877255, 7.05724099, 8.43102543 ], [ 6.63816893, 0.68826389, 10.0364958 ], [ 3.68204499, 6.55462335, 4.97796188 ], [ 0.33197488, 1.05014675, 6.31605926 ], [ 1.69486641, 7.38032716, 2.93106286 ], [ 8.65788836, 4.47744486, 2.77091331 ], [ 10.555936, 3.12860299, 9.74206501 ], [ 2.87042733, 2.41928845, 1.79619679 ], [ 7.79281618, 3.16072442, 11.26678354 ], [ 11.27267468, 2.16774987, 1.38739203 ], [ 4.03231914, 10.49522853, 4.13286755 ], [ 7.96787485, 1.96856888, 5.30674297 ], [ 5.41439308, 8.43449579, 10.54042154 ], [ 6.59515754, 2.73122079, 8.23334561 ], [ 4.06946228, 3.48244413, 6.90078974 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2369" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1006372251169474323954112
10063722511694743239541125569346781773129950439331324162040566365675391110572357520943745821574309783285761043092843481676197101238918759884611866790800312
2025-04-16T18:14:35
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.74797
[ [ 0.98181453, -1.23667279, -1.07711759 ], [ -0.70459099, -0.91427127, -1.21372428 ], [ -0.65499811, -0.26894762, -0.32659579 ], [ 1.03560065, 0.90510817, 1.29173987 ], [ 0.72089891, 0.12791751, -0.81723094 ], [ -0.33045829, 0.71361293, 1.28578958 ], [ 0.05970986, -0.14407336, -1.64864339 ], [ 0.88828853, 0.02467055, -0.64901114 ], [ -0.35769718, 0.32701548, -0.53998153 ], [ -0.47736728, 0.36143669, -1.16612477 ], [ 0.53440276, -0.57665155, -0.29898653 ], [ 0.42342257, 0.55618218, 0.18475814 ], [ 0.44619221, -0.55569204, 0.1990094 ], [ 1.00227922, 1.41807891, 0.92969127 ], [ 0.24208142, -0.11487629, 0.5521991 ], [ -0.02610685, 0.56114398, 0.70088489 ], [ 0.31752421, -0.85767194, 0.03137524 ], [ 0.58526673, 0.44755325, -0.56481204 ], [ 1.1238935, -0.00878514, 0.22891468 ], [ 0.88170918, -0.63270651, 0.11115383 ], [ -1.21540378, -0.83600603, -0.1455826 ], [ -0.27013813, 0.3957707, -0.54585824 ], [ -0.44622231, -0.61671422, 0.46879246 ], [ 0.42203325, -0.66882327, 0.88013964 ], [ 0.29409449, 0.62859629, -0.74079318 ], [ -0.44978607, -0.57704602, -0.02196894 ], [ -1.24399068, -0.15817317, -0.45797448 ], [ -1.15387779, -0.04549114, -0.43342194 ], [ 1.34755084, -0.11415416, 0.51031409 ], [ 1.07706226, 0.13599017, 0.90350536 ], [ 0.79393041, -0.32622789, 0.82667885 ], [ 0.01769893, 0.0945055, 0.05396722 ], [ 1.19875522, -0.67852104, 1.29044711 ], [ -0.04532489, 0.41982919, -0.24106505 ], [ 0.51651964, -0.33714794, 0.26306098 ], [ 0.46136288, 0.5267721, 0.21301454 ], [ -0.27055124, -0.03937141, -0.98062046 ], [ 0.11234498, -0.11251142, 0.07144625 ], [ -0.1928154, -0.45175719, 0.44253757 ], [ -0.25139128, -0.64675297, -0.00070184 ], [ -0.3178339, -0.05201095, -0.7486905 ], [ -0.74353822, 1.04546176, 0.69278306 ], [ 0.69919864, 0.5703068, -0.49650108 ], [ -0.48747321, -0.37158901, -0.9718512 ], [ -0.10250751, 0.35018733, 0.71333438 ], [ 0.15608828, 0.16645357, 0.61546696 ], [ 0.64838531, 0.07052333, -0.06781909 ], [ -0.01380287, 0.42667803, 0.32543926 ], [ 0.11380224, -0.38018907, 0.12901507 ], [ 0.63356469, 1.21584523, 0.32268964 ], [ 0.08469559, 0.00177784, 0.50539089 ], [ 0.18527229, 0.49369942, -0.36406997 ], [ 0.00467002, 0.51072027, 0.13377979 ], [ -0.3003253, -0.2699443, -0.09774484 ], [ 0.41736183, 0.13110957, -0.5231412 ], [ -0.9250172, -0.59483205, 0.93550638 ], [ 0.18513492, -0.2068107, -0.64300308 ], [ 0.32375503, 0.15390201, 0.73099899 ], [ -0.37505187, -0.30083469, -0.07509076 ], [ 0.09155163, -0.0926942, -0.39093905 ], [ -0.37272854, -0.23813978, -0.95625089 ], [ 0.05067262, 0.28918508, -0.11997262 ], [ -0.29525501, 0.04873256, 0.40750862 ], [ -0.49712122, 0.27431844, 0.79482994 ], [ -0.10222799, -0.6963164, -0.39980616 ], [ 0.1561891, 0.51106215, 0.38582761 ], [ -0.96553405, -0.29569053, -0.61809687 ], [ -0.10881073, 0.2542447, -0.09404728 ], [ -0.79325778, -0.29750615, -0.31451044 ], [ -0.08122454, -0.13514513, -0.89117708 ], [ -0.29621548, 0.35165927, -0.12799431 ], [ -0.97980615, -0.01804744, -0.54133629 ], [ -0.42280007, -0.57171872, 0.42265158 ], [ 0.31580961, 0.29147294, -0.09150286 ], [ 0.39862468, 0.2649034, -0.1228979 ], [ 0.0018521, -0.17681144, -0.46052979 ], [ 0.11821891, -0.05205145, -0.21271982 ], [ -1.85842294, -0.71636085, -0.28160985 ], [ -0.46714395, -0.08514477, -0.05355738 ], [ -0.59600415, 0.03320471, 0.65036739 ], [ 0.20762676, 0.73572154, -0.26992424 ], [ -0.39403118, -0.43530576, -0.54145443 ], [ 0.30632202, -0.95534773, -0.30635106 ], [ 0.41245045, 0.13366611, 0.30372505 ], [ -0.69632421, -0.49675589, 0.60507939 ], [ -0.31857013, 0.08483342, -0.04891259 ], [ 0.54781144, 0.23474217, 0.51777018 ], [ -0.83810001, 0.79011568, 1.41076961 ], [ -0.35852034, -0.25375239, 0.07303936 ], [ 0.32460512, -0.09518, -0.02986082 ], [ -0.2845702, 0.48719605, -0.70529109 ], [ 0.16279172, 0.54628008, 0.36549922 ], [ 0.01640742, 0.13848045, -0.11717584 ], [ -0.14769047, 0.90234098, 0.94990019 ], [ -0.02466583, -0.3652429, -0.11087873 ], [ 0.19897145, -0.08842765, 0.26844405 ] ]
[ [ 0.042566496686206046, -0.0006752376647836803, 0.0007345804231073699 ], [ -0.0006752376647836803, 0.0308532264409884, 0.0039768380072969295 ], [ 0.0007345804231073699, 0.0039768380072969295, 0.030797587999606392 ] ]
true
null
null
null
null
null
2.01152
0.8856
null
CO_5377530338123382868576002
5377530338123382868576002271203442031301211014983225629899662465401130131231748345070918713989776292751496434518813400819574949910448800251420743217928586
3932649136743028495546273758893997120872122533504875313042815526771419452478169687777467187735912421665500057106085665105550656068423697479770230637348564
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.23955228, 1.54778448, 8.46447797 ], [ 1.03885617, 10.41560025, 6.51397553 ], [ 1.97018822, 5.64252141, 4.02749105 ], [ 2.2598726, 7.05088228, 0.92023248 ], [ 11.2228054, 5.06955655, 10.11291747 ], [ 9.22122265, 8.48636542, 4.66771697 ], [ 7.66223687, 0.39415327, 8.41227888 ], [ 5.90425103, 2.66372171, 6.41070837 ], [ 9.6919067, 2.3612918, 0.11466106 ], [ 9.74178267, 0.68129327, 5.4234557 ], [ 1.44171179, 10.08977879, 9.72474246 ], [ 5.96615774, 6.37940493, 4.48688271 ], [ 4.54988578, 10.81264675, 6.02788748 ], [ 5.9858485, 2.60250554, 10.18806502 ], [ 5.19548292, 6.46004109, 9.55630852 ], [ 10.79881869, 5.98709747, 6.88862022 ], [ 7.21274395, 4.9047842, 1.21819515 ], [ 3.90805776, 0.92160495, 3.10962792 ], [ 8.4805725, 7.93170163, 8.33461831 ], [ 10.14548234, 5.94542092, 1.96848663 ], [ 2.5420813, 2.2231712, 5.97933185 ], [ 4.19872408, 9.56510943, 0.2271805 ], [ 0.7441605, 2.73134938, 3.08292802 ], [ 9.45754531, 10.40941228, 11.21879224 ], [ 2.73954326, 7.62830441, 6.79426183 ], [ 2.59812463, 1.20642273, 0.07254946 ], [ 2.84523505, 4.35895939, 8.54673946 ], [ 3.67295031, 4.20386667, 0.57040619 ], [ 7.15741359, 8.12834084, 0.33540558 ], [ 7.3662034, 10.93107092, 2.31346841 ], [ 3.48508856, 8.49300703, 3.77540956 ], [ 8.61201682, 3.71814321, 4.64348997 ], [ 0.90940936, 5.34666309, 8.16703522 ], [ 7.73828014, 7.17821137, 4.95901445 ], [ 6.02540755, 0.53271561, 7.02096343 ], [ 10.5944277, 10.09750951, 5.43471806 ], [ 3.72214503, 8.43371008, 1.79464192 ], [ 0.2626378, 4.76352566, 2.95502418 ], [ 10.30825468, 2.31264781, 4.13211561 ], [ 3.66732575, 6.38793031, 8.13615392 ], [ 9.7745023, 7.76195267, 6.68003231 ], [ 8.11834137, 9.81910992, 7.85667723 ], [ 1.14465696, 6.38199169, 5.83377443 ], [ 8.55379834, 8.77660189, 10.33188076 ], [ 9.36877782, 1.04730983, 7.34586085 ], [ 1.67263999, 8.87064057, 7.92252243 ], [ 3.63835179, 6.13733344, 11.14564345 ], [ 2.82797607, 0.13734611, 6.68984619 ], [ 10.04499534, 4.4682473, 0.32205439 ], [ 1.8010745, 3.64582634, 4.7356638 ], [ 1.92088008, 4.19124374, 10.36040087 ], [ 4.05341533, 2.17794273, 10.68972599 ], [ 8.74026927, 0.57945737, 1.14124937 ], [ 5.5568189, 3.8037561, 0.77198723 ], [ 8.50580149, 9.3453977, 1.49188991 ], [ 0.02229135, 10.07216825, 11.06049145 ], [ 2.91228458, 5.23944317, 2.17719328 ], [ 2.37477941, 8.54638065, 10.8145304 ], [ 6.70745243, 4.33119746, 5.38828979 ], [ 10.15564823, 7.34018395, 3.44016553 ], [ 8.40566094, 10.53834778, 4.22383705 ], [ 1.1256505, 0.9117897, 10.04675436 ], [ 3.29992064, 10.86584443, 10.19949529 ], [ 9.99256557, 6.25326907, 8.82001741 ], [ 9.6980983, 4.71222046, 5.94683372 ], [ 8.440235, 6.63690637, 1.1773332 ], [ 6.12142595, 9.75305399, 1.16163304 ], [ 6.15044943, 5.55761922, 2.76757766 ], [ 5.48614301, 8.18791184, 3.92016474 ], [ 2.08923019, 9.03034736, 5.38902825 ], [ 9.50111967, 0.72560904, 9.97132538 ], [ 6.62069797, 6.17305642, 11.07962615 ], [ 4.40264863, 8.92848688, 6.52375418 ], [ 0.10407133, 10.76445843, 8.27703338 ], [ 4.65165336, 4.36009348, 9.58907766 ], [ 2.05574321, 1.32418956, 3.99962444 ], [ 1.70435831, 2.70726661, 7.86201946 ], [ 0.46014576, 6.4391256, 0.42786401 ], [ 3.48195232, 11.23050586, 1.39432288 ], [ 5.9120452, 0.91145367, 2.53586738 ], [ 4.47443618, 1.53598215, 5.1498817 ], [ 6.82052599, 7.00879311, 8.46840468 ], [ 6.59475217, 0.75211758, 10.05215097 ], [ 3.65995214, 6.54338296, 4.86848907 ], [ 0.45251236, 1.14537253, 6.20950381 ], [ 1.81703138, 7.39391084, 3.0046253 ], [ 8.67443755, 4.41754246, 2.67816269 ], [ 10.68175509, 3.10580963, 9.52968611 ], [ 2.83958183, 2.5268187, 1.71309861 ], [ 7.76918217, 3.13087264, 11.24549339 ], [ 11.27392172, 1.97458, 1.39986042 ], [ 4.01928755, 10.46329517, 4.03294499 ], [ 7.91230352, 1.9809616, 5.35456092 ], [ 5.38008266, 8.30945697, 10.37800506 ], [ 6.65632511, 2.77638208, 8.26391342 ], [ 4.00895942, 3.4485673, 6.87496539 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2396" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1006430956573593910354001
10064309565735939103540019232667472794293261212967033217347986749091191908833389482907095307918910737265487444540366061211785926771746465407750601785021865
2025-04-16T21:56:50
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.368618
[ [ 0.14504654, -0.89325928, -0.3659444 ], [ -0.42513952, -0.49198843, 0.23809522 ], [ 0.37703796, 0.16410972, -0.99004322 ], [ 0.24897558, -0.37392958, 0.09020302 ], [ -0.6298447, 0.15276617, 0.48449265 ], [ 0.90452356, 0.2187682, -0.70366385 ], [ -1.16429125, 0.45011836, -0.48500901 ], [ 0.76462126, -0.09668196, -1.63852094 ], [ -0.7817012, 0.01512864, 0.86087521 ], [ -1.11481576, 0.5314105, -1.09798537 ], [ -0.03272048, -0.09060631, -0.03956131 ], [ 0.35495073, -0.78809058, -1.23573951 ], [ -0.40982268, -0.58292572, -0.55659164 ], [ -0.26443307, -0.63939254, -0.28074201 ], [ 0.61201476, -0.52484294, -0.30859068 ], [ 1.07445888, 1.17919158, 0.76453955 ], [ -0.80834104, 1.07468542, -0.25852846 ], [ 1.73541261, 0.00622727, 1.39186216 ], [ 0.61902378, -0.59566608, 1.19637975 ], [ -0.47035357, -0.24741398, -1.45004023 ], [ -0.32544403, 1.7215237, -0.9876176 ], [ 1.40156691, 0.03531605, 1.16073372 ], [ -0.55761605, 0.64255179, 0.55319912 ], [ -1.22713715, 0.29816693, 1.5801574 ], [ 0.47833477, 0.05701813, -0.59568934 ], [ -0.09336194, 0.10261361, -0.72854992 ], [ 0.49047552, -0.00745304, 0.84784712 ], [ 0.24068112, -0.00121335, 0.86150598 ], [ -1.32791729, -0.91338918, 0.82112234 ], [ 0.22021492, -0.17765697, 0.46001465 ], [ -0.19642635, 0.17791815, -1.55321249 ], [ -0.2385482, -0.03590809, 0.49602782 ], [ -0.40989788, -0.30913187, -0.17580576 ], [ 0.17810104, 0.06720125, 0.26147852 ], [ 0.89215624, 0.83311068, 0.34038951 ], [ 0.08977768, 0.81179206, 0.53201915 ], [ 0.5130078, 0.42990987, 0.70737288 ], [ 0.26400732, -0.66038513, 0.56308408 ], [ 1.16081402, -0.33446585, 0.3435237 ], [ -0.30515684, -0.73384365, -0.34460561 ], [ -0.64990871, -0.9654168, -0.21355064 ], [ -0.02369779, 1.01144133, -0.45093877 ], [ -0.68926843, -0.07535299, 0.10370638 ], [ 0.50534399, 0.81596879, -0.91117163 ], [ 0.8114032, 0.07532041, -1.41527412 ], [ 0.08341678, -0.04917481, 0.10766259 ], [ -0.26765991, -0.263964, 0.23534051 ], [ -0.16144087, 0.422205, 0.80694072 ], [ 1.21362483, -0.213332, -0.03785506 ], [ 0.27632125, -0.65055791, 0.35160554 ], [ 0.38185355, -0.07832687, -0.27433472 ], [ -0.22464352, -0.20564411, 0.46612567 ], [ -0.26074378, 0.41816772, -0.72129955 ], [ 0.32247897, -0.30274932, -0.34706838 ], [ 0.56332069, 0.96652471, -0.40745515 ], [ 0.69198691, -0.16596823, -0.29705462 ], [ -0.50910203, -0.58585543, -0.5969557 ], [ 0.39993974, -0.14698771, -0.24275984 ], [ 0.19618368, -0.01830669, 0.10982142 ], [ -0.55157064, 0.55918039, 1.27393491 ], [ -0.56109348, -0.43743984, -0.00448738 ], [ -0.68420524, 0.80526163, 0.15025827 ], [ -0.10274357, -0.42343215, 0.33430302 ], [ 0.05585477, -0.00211024, -0.42190711 ], [ -0.23564998, -0.23237624, -0.23878879 ], [ -0.06500232, 1.01761306, -0.20622768 ], [ 0.36904257, -0.18843572, -0.92436738 ], [ -0.38385506, 0.25966006, 0.9194791 ], [ 0.80635557, -0.52362285, 0.2518616 ], [ -0.38492013, 0.50032032, -0.35659996 ], [ 0.20406435, -1.28665406, 0.24209253 ], [ 0.23480498, -0.36209545, 0.21109731 ], [ -0.06332284, -0.79828065, 0.4015559 ], [ -0.38873316, 0.86084285, -0.70351127 ], [ -0.74040707, 0.59594863, -0.21324672 ], [ -1.3451346, -0.0910312, 0.93409398 ], [ -0.08273527, -0.23150819, -0.44975459 ], [ 0.13051579, 0.06371617, -0.10682201 ], [ -0.16073683, -1.78301984, -3.14772787 ], [ -0.3995679, 0.16598002, -0.55989773 ], [ 0.23599889, 0.17228448, 0.98685298 ], [ -0.39945037, 0.12641132, 0.25511043 ], [ -0.1310657, -0.41857377, 0.21124787 ], [ 1.48591436, 0.29996761, 0.11638531 ], [ -0.270748, -0.09167135, -0.0814851 ], [ -0.60575593, -0.48308914, -0.41270889 ], [ 0.54669127, -0.00167979, -0.09151637 ], [ 1.05064691, 0.59750124, -0.03761912 ], [ -0.05936004, 0.51792906, 0.44408478 ], [ -0.15810122, 0.03724647, 0.23561637 ], [ -0.8015831, -0.0067268, -0.97152032 ], [ -0.24771906, -0.92766352, 0.50804757 ], [ -0.46956797, -0.72448378, 0.63801001 ], [ -0.39266872, 1.66661814, 1.28151271 ], [ 0.46725673, 0.06185993, 1.50220747 ], [ -0.58697664, 0.23109472, 0.8767073 ] ]
[ [ 0.020749013534725524, -0.00625833230233589, -0.0009563275172714342 ], [ -0.00625833230233589, 0.020318796340783554, 0.005197892056271353 ], [ -0.0009563275172714342, 0.005197892056271353, 0.02541024029527519 ] ]
true
null
null
null
null
null
3.621213
1.017907
null
CO_1017074116841307536895311
10170741168413075368953114567444107645404288550368357117954212590379556051336344569188139763607485820512191908907373072878825178932556113820204461568689740
7476740998174605697123874973513357844003092552962300034790105492054008799470129671980469799779589574093303856011281612523924886442372158771863893554828511
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.08504097, 1.6337683, 8.87788604 ], [ 1.14131383, 10.36875074, 6.4132923 ], [ 1.80186779, 5.70276052, 4.29590058 ], [ 2.12898717, 7.06853598, 1.14446764 ], [ 10.82525462, 5.30650561, 10.25758032 ], [ 9.14836865, 8.62849815, 4.91736929 ], [ 7.6690099, 0.20812114, 7.8123549 ], [ 5.77907297, 2.56801, 6.24106216 ], [ 9.75999459, 2.47247401, 0.28025356 ], [ 9.9056064, 0.66836501, 5.46990164 ], [ 1.4182203, 10.02564809, 9.76340659 ], [ 5.87251277, 6.52359069, 4.69775682 ], [ 4.64954844, 10.33449573, 5.84198609 ], [ 6.2837476, 2.92041388, 9.92883209 ], [ 5.2031477, 6.43071477, 9.5279826 ], [ 10.76804865, 5.89551017, 7.10697851 ], [ 7.37617341, 4.86581224, 1.22055747 ], [ 4.01909687, 1.07380568, 2.84646941 ], [ 8.19814515, 7.80390905, 8.03836256 ], [ 10.08087569, 6.07288755, 2.26648113 ], [ 2.58541457, 1.98443207, 5.7907253 ], [ 4.10135417, 9.44964419, 0.17299817 ], [ 0.55180273, 2.80781955, 3.34682 ], [ 9.24142415, 10.51849524, 10.80520924 ], [ 2.78155572, 7.64455031, 7.04686006 ], [ 3.19997599, 1.2201299, 11.07281041 ], [ 2.76707588, 4.19124068, 8.50689105 ], [ 3.65332232, 4.35961492, 0.6312341 ], [ 7.24430729, 8.09705643, 0.27905489 ], [ 7.52752363, 10.89231457, 2.26914822 ], [ 3.35212529, 8.56766526, 3.7987865 ], [ 8.51303994, 3.75546116, 4.7838162 ], [ 0.91769013, 5.33601343, 8.73695866 ], [ 7.58885072, 7.42031606, 5.13969508 ], [ 5.9124227, 0.25881816, 6.59379448 ], [ 10.68783498, 10.03078944, 5.47849318 ], [ 3.66365691, 8.23515211, 1.77739404 ], [ 0.13387009, 4.9205453, 3.18515637 ], [ 10.03397202, 2.31796307, 4.13236282 ], [ 3.55457837, 6.21529548, 8.23133144 ], [ 9.92292486, 7.70881005, 6.71502272 ], [ 7.96020112, 9.57658433, 7.25705802 ], [ 1.19902374, 6.35313114, 6.15435949 ], [ 8.26664633, 8.47662166, 9.96603992 ], [ 9.51327276, 0.93387406, 7.51811773 ], [ 1.53777063, 8.82885696, 8.03478525 ], [ 3.44899295, 6.18598264, 11.0517584 ], [ 2.93097778, 0.04609688, 6.27147283 ], [ 9.46911822, 4.68785298, 0.47880077 ], [ 1.72178407, 3.79166452, 4.90155108 ], [ 2.58791602, 3.43518416, 10.36535143 ], [ 4.95347929, 1.61185298, 10.24434162 ], [ 8.9130285, 0.60247268, 1.20993817 ], [ 5.54545219, 4.0773353, 0.87591559 ], [ 8.54174358, 9.38096547, 1.10361543 ], [ 10.9554042, 9.73617285, 10.55475286 ], [ 2.84380424, 5.33985245, 2.24001575 ], [ 2.11672395, 8.70706179, 11.19173682 ], [ 6.51879727, 4.3515118, 5.37880492 ], [ 10.06351564, 7.60585819, 3.46645927 ], [ 8.62978417, 10.56506615, 4.09519147 ], [ 1.39583492, 0.79663694, 10.2194344 ], [ 3.43007555, 10.68684851, 10.05615381 ], [ 9.68791689, 6.19467071, 8.90153999 ], [ 9.74808383, 4.64296926, 6.08198575 ], [ 8.3138815, 6.70338897, 1.41710502 ], [ 6.0151125, 9.6233943, 1.28782906 ], [ 6.18100387, 5.98649587, 2.89894086 ], [ 5.14906983, 8.56897473, 4.65015401 ], [ 2.22610578, 8.90553343, 5.4737256 ], [ 10.00738882, 1.07561932, 10.2277444 ], [ 6.67428811, 6.11523277, 10.9395503 ], [ 4.25808866, 8.99979518, 7.19673869 ], [ 0.52423737, 11.04462328, 8.19530403 ], [ 5.01203222, 4.3209347, 9.42066977 ], [ 2.22023028, 1.67095993, 3.5906086 ], [ 1.5382092, 2.70679881, 7.82323636 ], [ 0.18072436, 6.36506999, 0.63850359 ], [ 3.48932219, 11.25367729, 1.37515147 ], [ 6.11028776, 0.76732501, 2.82823291 ], [ 4.43722382, 1.87268021, 4.79671784 ], [ 6.59178915, 6.72110635, 8.02960482 ], [ 7.69173891, 11.28976723, 9.67868262 ], [ 3.53361031, 6.55338016, 4.95884632 ], [ 0.56261124, 1.02405513, 5.73798828 ], [ 1.67394866, 7.48727223, 3.16875401 ], [ 8.54470671, 4.55607228, 2.95901864 ], [ 10.53729243, 3.34227821, 9.8389321 ], [ 3.47177702, 2.41563785, 1.33764986 ], [ 7.77413069, 3.01940538, 11.27620508 ], [ 0.08705661, 2.53613737, 1.50571401 ], [ 3.79431631, 10.59519584, 3.87764256 ], [ 7.91912073, 2.00658723, 5.44914817 ], [ 5.32225029, 8.22546885, 10.31726156 ], [ 6.71637649, 2.28804399, 7.99252195 ], [ 3.95724772, 3.19108898, 6.92400479 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5389" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1006572058914249609181589
1006572058914249609181589019902694400525164886480265561118531901336677527751845612390368388664964935256080874472222387222663481941119403298576488290668292
2025-04-16T17:06:23
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.278505
[ [ 0.03821822, 0.84771871, 0.62705337 ], [ 0.78379132, -0.05442906, -0.60101554 ], [ -0.11191226, 1.36746713, -0.26653426 ], [ -0.38606421, -0.07164969, 0.48398257 ], [ -0.4503902, -0.27133738, 0.21366962 ], [ 0.57833074, -0.60217476, -1.07057608 ], [ 0.18501674, 0.16932129, -1.05620213 ], [ 1.15785888, -0.10435463, 1.19151898 ], [ 0.04656486, 0.3457368, -1.01883012 ], [ 0.40873022, 0.4618999, -0.80384793 ], [ -0.52217736, -0.31523571, 0.27766045 ], [ 0.80928641, 0.36439155, -0.74075191 ], [ -0.93245435, 0.88269229, 0.22048413 ], [ 0.33768185, 1.50163503, 0.62412962 ], [ -0.53000702, -0.3666857, 0.70226105 ], [ 1.19812682, 1.19261348, 0.13262239 ], [ -0.3138847, -0.05805538, 0.32924045 ], [ 0.6419103, 0.45314701, 0.31059793 ], [ 1.76302742, 0.39020656, 0.70164933 ], [ -0.55930684, 0.02983759, 0.16020843 ], [ -1.12059646, 0.72413968, -0.2994538 ], [ 0.58586812, -0.14256885, 0.75411266 ], [ 0.18838036, 0.59861613, 0.15102302 ], [ 1.4923202, -0.24240849, 0.6356203 ], [ -0.55996115, -0.8396552, -0.08860921 ], [ 0.01899367, 0.74817718, 1.05055706 ], [ -0.09157403, 0.2976942, 0.47424229 ], [ 0.28686532, -0.78653728, -0.08590888 ], [ 0.22843192, -0.13487796, 1.23317244 ], [ 0.92422179, -0.18750801, -1.50157679 ], [ -1.09183761, 0.39513941, -0.89262449 ], [ 0.63419457, 1.24874885, -0.08332118 ], [ 0.26244925, -0.56838701, -0.33978298 ], [ -1.19360691, -0.46247493, 0.55121698 ], [ 0.40927087, -0.60488408, -0.02001745 ], [ -0.36537445, 0.38897623, 0.0825468 ], [ 0.02386535, 0.30378914, -0.90534421 ], [ 0.90950123, -0.02854058, 0.24584671 ], [ -0.10814219, 0.17904184, 0.08991094 ], [ -0.03716875, -0.20900921, 0.17239958 ], [ -0.10560515, 0.04278159, 0.35843619 ], [ -0.61767536, 1.42391912, 0.10535581 ], [ 0.24582964, -0.25271733, -0.41711914 ], [ 0.01234695, -0.051662, -1.69863388 ], [ -0.68003174, -0.14126082, 0.12902713 ], [ 0.30522058, -0.19703028, -0.15418826 ], [ -0.1455057, -0.52114016, 0.31774772 ], [ 0.61762217, -1.21960762, -0.58481964 ], [ -0.08766646, 0.15610383, -0.28365662 ], [ -0.20843301, -1.15403873, -0.27036088 ], [ -0.0193884, 0.07315464, -0.01282153 ], [ -0.86552976, -0.67354898, -0.33086555 ], [ -0.26663063, -0.48579758, 0.43777601 ], [ 0.31807652, 0.60354401, 0.11017866 ], [ -0.5403016, 0.58432066, -0.51876467 ], [ -0.07178132, -0.43416544, 0.13114369 ], [ 0.11382007, 0.75429821, -0.32191939 ], [ -0.02490324, 1.02911561, 0.1149556 ], [ 0.04853345, -0.42308576, 0.41475687 ], [ -0.25287155, 0.19104272, 0.60891208 ], [ 0.34809866, -0.25746228, 1.70746588 ], [ 0.35162925, 0.00775039, -0.09781081 ], [ 0.27899476, -0.15433913, -0.06723597 ], [ -0.49034139, 0.59539152, -0.33872884 ], [ -0.59193848, -1.21381447, -0.42561214 ], [ -0.30641643, -0.55030141, -0.3629128 ], [ -0.38781871, 0.75626184, -0.19097328 ], [ -0.30798824, 0.0560758, -0.38376199 ], [ 0.47192372, 0.98890252, -0.20818571 ], [ -0.58845646, 0.77077504, 0.75888752 ], [ -0.32497338, 0.54498769, -0.2014893 ], [ 0.94624282, -0.27623496, 0.82354512 ], [ 0.03061639, 0.05417855, 0.08759474 ], [ 0.06519313, -0.80954888, -0.31715766 ], [ -0.04586263, 0.35824287, -0.09973388 ], [ -0.10266488, 0.50881144, 0.5918868 ], [ 0.34705133, -0.25637892, -0.74718739 ], [ 0.01689015, 0.33293528, -0.15348966 ], [ -0.35300561, -0.34529938, -1.01726012 ], [ -0.59887192, 0.59376581, 0.58026689 ], [ 0.30346116, -0.09734325, 0.33198619 ], [ -1.2656324, -0.85473995, -0.37799929 ], [ -0.26080032, -0.59718885, 0.13329149 ], [ -0.56551415, -0.09919443, -0.26478117 ], [ 0.21270163, -0.31959616, -0.18635922 ], [ 0.16357235, -0.87242389, 0.02185631 ], [ -0.23986096, -0.51172288, 0.06010922 ], [ -0.16681192, -0.15371447, 0.50907406 ], [ 0.30777636, -0.43426738, -0.38663842 ], [ -0.29882827, 0.20534742, -0.73225089 ], [ -0.14138931, -0.35495079, 0.19750051 ], [ -0.03747197, -0.35117521, 0.89518503 ], [ -0.59794807, -2.13436096, 0.73312991 ], [ -0.5100709, -0.21968321, -0.56350716 ], [ -0.19333619, -0.92665132, 0.05876244 ], [ 1.2490192, -0.07209149, -0.04799402 ] ]
[ [ 0.03886345376136449, -0.00317903954150621, -0.0011639029653727425 ], [ -0.00317903954150621, 0.027183483165703178, 0.008578463080516822 ], [ -0.0011639029653727425, 0.008578463080516822, 0.033648643838705555 ] ]
true
null
null
null
null
null
2.334634
0.924977
null
CO_1136853486222377051973518
11368534862223770519735181900461137742262285934541490206220955130980622965724752697520777876497441791474580913848583701130466552617540950659832893471380586
2417987163868264211717785762967694270841986363419664092248323524429124805207706955442573894397309737788062038370583653769655699825071821455929124550258416
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.18420256, 1.47802368, 8.42268178 ], [ 0.98269661, 10.38188351, 6.49290347 ], [ 1.85938011, 5.58384294, 4.18248283 ], [ 2.34086122, 7.04640223, 1.12573751 ], [ 0.00635848, 4.976879, 10.25492852 ], [ 9.34496662, 8.52608082, 4.71221967 ], [ 7.57080229, 0.51458504, 8.16922488 ], [ 5.71342434, 2.78926571, 6.16771181 ], [ 9.67010774, 2.3391789, 0.11903665 ], [ 9.60886857, 0.71423077, 5.3059874 ], [ 1.3643629, 10.01840114, 9.76207922 ], [ 6.06832095, 6.31385136, 4.55559384 ], [ 4.53753736, 10.73896388, 5.99609857 ], [ 6.07989069, 2.72799584, 10.11143307 ], [ 5.22457211, 6.53318059, 9.53282961 ], [ 10.83793884, 5.9646236, 7.18112408 ], [ 7.27447686, 4.89798703, 1.20686854 ], [ 3.83430045, 0.95992206, 2.96885858 ], [ 8.39028221, 8.01898132, 8.27798993 ], [ 10.28012352, 5.94741764, 2.00851326 ], [ 2.41589593, 2.11005798, 6.01983795 ], [ 4.11215713, 9.52030286, 0.22318332 ], [ 0.75831179, 2.61525706, 3.03637602 ], [ 9.26418907, 10.42906882, 11.12043905 ], [ 2.89073714, 7.71235892, 6.83341925 ], [ 2.66484809, 1.20115902, 11.20105855 ], [ 2.83024674, 4.30575423, 8.55510554 ], [ 3.61618812, 4.25742622, 0.590128 ], [ 7.21357599, 8.08252221, 0.39008324 ], [ 7.32784913, 10.92062508, 2.33256992 ], [ 3.63618648, 8.42091256, 3.8772714 ], [ 8.78089998, 3.82294552, 4.64446431 ], [ 1.09717968, 5.46376579, 8.53588858 ], [ 7.88581253, 7.27935514, 4.75073561 ], [ 5.98078816, 0.63312625, 6.77881568 ], [ 10.61768421, 10.13011799, 5.42905793 ], [ 3.72433911, 8.3987114, 1.86488514 ], [ 0.14676153, 4.72420407, 3.18631017 ], [ 10.33837588, 2.22706687, 4.16251177 ], [ 3.67000077, 6.3684692, 8.13941117 ], [ 9.76845697, 7.67956394, 6.69619538 ], [ 8.0103507, 9.8479536, 7.76649468 ], [ 1.18864179, 6.48801907, 6.04040765 ], [ 8.42091992, 8.73792269, 10.28255144 ], [ 9.32503136, 1.17470021, 7.25656462 ], [ 1.67969717, 8.93425067, 7.96371736 ], [ 3.73074133, 6.20516788, 11.23390711 ], [ 2.82354961, 0.23221071, 6.78085545 ], [ 10.08410484, 4.39797882, 0.50812708 ], [ 1.95533472, 3.73677941, 4.852303 ], [ 2.07207906, 3.95534628, 10.4962466 ], [ 4.24128773, 2.17617781, 10.64257943 ], [ 8.66408744, 0.67894465, 1.06077942 ], [ 5.52649604, 3.77961531, 0.75213129 ], [ 8.59653125, 9.38115762, 1.43182981 ], [ 11.13390898, 9.93428908, 10.98002637 ], [ 2.7993728, 5.11966715, 2.24484169 ], [ 2.36446056, 8.4740886, 10.94248613 ], [ 6.6246402, 4.4233646, 5.33613601 ], [ 10.30306609, 7.50347779, 3.35649091 ], [ 8.46048, 10.6586462, 3.97463654 ], [ 1.05925174, 0.86005048, 10.07744113 ], [ 3.21609885, 10.81502607, 10.18719367 ], [ 10.03914872, 6.0779275, 9.07131207 ], [ 9.88578421, 4.79642735, 6.01425486 ], [ 8.47362284, 6.68998169, 1.27177826 ], [ 6.0983088, 9.54170506, 1.31665439 ], [ 6.2271744, 5.54934582, 2.8054451 ], [ 5.508929, 8.06091063, 3.95954717 ], [ 2.28326858, 9.07063558, 5.33909801 ], [ 9.56140455, 0.73678054, 9.89431548 ], [ 6.53604957, 6.14309644, 11.01192019 ], [ 4.53083016, 8.94831994, 6.73079243 ], [ 0.12189725, 10.804338, 8.26649656 ], [ 4.74726809, 4.42046243, 9.51367202 ], [ 1.90322524, 1.15025636, 3.88219126 ], [ 1.54100782, 2.74047647, 7.93482428 ], [ 0.47974509, 6.28031566, 0.58664019 ], [ 3.37215412, 11.21082904, 1.35996783 ], [ 5.82817514, 0.81947312, 2.45387474 ], [ 4.31221638, 1.78923523, 4.9418111 ], [ 6.7991554, 7.06354758, 8.33908782 ], [ 6.76645707, 0.86333174, 9.88111961 ], [ 3.77222324, 6.5640117, 5.08524118 ], [ 0.36136748, 1.10753466, 6.28606495 ], [ 1.85836872, 7.41433666, 3.14335656 ], [ 8.75495123, 4.60219477, 2.81267653 ], [ 10.64639794, 3.12384231, 9.62840615 ], [ 2.74747179, 2.46940756, 1.71703212 ], [ 7.80075366, 3.16723574, 0.03231199 ], [ 11.27648186, 2.11339216, 1.34145761 ], [ 4.1691365, 10.51545042, 4.01107374 ], [ 7.91673711, 2.19265687, 5.11003091 ], [ 5.43602209, 8.40770049, 10.479964 ], [ 6.58831143, 2.87250347, 8.0508381 ], [ 3.81061761, 3.36416509, 6.94383603 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1561" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4972862292184222363008368
4972862292184222363008368335583378880070152194658302451970311305077139060564615632903905723702333020203281929405307989441550678488996635342017466413017345
2025-04-16T18:47:29
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.027849
[ [ 0.49797304, 0.44593536, -0.48828115 ], [ 0.75940858, 0.04662956, 0.67918657 ], [ -0.24142687, -0.28230411, 0.2313338 ], [ 0.82453905, -0.49468468, -0.16511935 ], [ 0.54548113, -1.53081606, -1.15804888 ], [ -0.34817183, -0.52949297, 0.47693929 ], [ 0.50125188, 0.38274008, 0.23286204 ], [ -0.86865137, -0.45517471, -0.67116307 ], [ 0.87456465, -0.62937676, -0.83574781 ], [ 1.08065955, 0.67186495, -1.24856339 ], [ 0.06879852, 1.17024324, -0.65422073 ], [ -0.57126933, -1.69744871, 0.60117208 ], [ -0.16841252, -0.50165196, -0.64971387 ], [ -0.28955792, 0.86948556, -0.29168578 ], [ 0.03212915, -0.22505441, -0.11852677 ], [ 0.28059072, 0.19115349, 0.12308395 ], [ 0.30597563, 0.45356616, -0.22092462 ], [ 0.38536853, 0.83031189, 0.47532558 ], [ -0.20741063, -1.86728588, 0.14858574 ], [ 0.35721741, 0.32188045, 0.9206995 ], [ -0.19762448, -0.73618487, -0.5719184 ], [ -0.61068079, 1.54783517, -0.60402504 ], [ -1.23973049, 0.09741629, 0.85426361 ], [ -1.65661721, 0.25037835, 0.71980957 ], [ 0.17973626, -0.22987775, 0.62896381 ], [ -1.10741561, -1.62546501, -0.91772072 ], [ 0.54727543, -0.09530294, -1.24749908 ], [ -0.19799126, 1.29641015, -0.28013624 ], [ 0.30679397, 1.0231079, -0.88784507 ], [ 0.55551735, 0.05228585, 0.43238941 ], [ 1.36124555, 0.23361348, 1.37243583 ], [ 0.98801707, -0.45386524, -0.81614537 ], [ -0.47218435, 0.65232108, -0.39889002 ], [ 0.99928385, 0.41116377, 0.68682402 ], [ 0.33230628, 0.45156754, 0.21709724 ], [ -0.70162548, -0.57234576, -0.42582511 ], [ -0.65053829, -0.96299563, 0.76671318 ], [ -0.10447836, 0.60284937, 0.32815149 ], [ -0.21097015, -0.15711513, -0.01500729 ], [ -0.18373197, 0.18671092, -0.09368535 ], [ 0.30684542, 0.82149409, 0.71117049 ], [ -0.28088575, 1.74418526, -0.58421895 ], [ -0.19124183, 0.07154623, -0.63290022 ], [ -0.13281446, -0.50316391, 0.95041881 ], [ 0.3246627, -0.37026142, 0.25121955 ], [ -0.11548715, 0.14323573, -0.05409403 ], [ -0.01364448, -0.73237862, 0.10222116 ], [ -0.99734823, 0.03270844, 0.63376177 ], [ 0.22688338, 0.99472785, 0.02895182 ], [ 0.56299968, 1.81519521, -0.06365403 ], [ 0.00822535, -0.35867477, 1.4504367 ], [ 0.57750169, -0.55743682, -0.00670391 ], [ 0.25422841, 0.44936747, -0.27000973 ], [ 0.34982576, -0.84613453, -0.14061374 ], [ 0.07596243, -0.21861669, -0.35955553 ], [ 0.99848918, -0.54566809, 0.16196731 ], [ -0.00341165, -0.11446526, -0.06936762 ], [ -0.34180201, -0.13316156, 1.11238405 ], [ -0.41738942, -0.37523889, 0.54099101 ], [ 0.34845148, -0.28369998, -0.22995036 ], [ 0.15060472, -0.02933308, -0.39342419 ], [ 0.3836745, 0.10436969, 0.22765223 ], [ -0.2086205, -0.00135943, -0.4458663 ], [ -0.30950849, 0.94157704, -0.68943518 ], [ -0.14409244, -0.2862258, 0.36675496 ], [ 0.5438939, -1.2521322, -0.0250211 ], [ -0.52132584, -0.55251783, -0.03108123 ], [ 0.13664682, -0.37001988, -0.14270753 ], [ -1.59612941, 1.952362, -1.27515849 ], [ 0.2757435, 0.04918069, 0.67119368 ], [ -0.01859828, -0.16865085, 0.35324638 ], [ 0.54425846, 0.46222597, -0.32851719 ], [ -0.23572196, -0.32421581, 0.25698148 ], [ 0.03541603, 0.39566163, -0.24365647 ], [ -0.09772671, -0.06778239, -0.34345508 ], [ 0.66284867, -0.26060506, -1.47186284 ], [ -0.1562139, -0.10689007, 0.71647094 ], [ 0.39958147, 0.98981242, 0.85141917 ], [ 0.40293944, -0.14572003, 0.00756396 ], [ -0.24325236, -0.05627003, -0.26362689 ], [ -0.09930737, -0.20752613, 0.18266417 ], [ 0.02986915, -0.48868332, 0.09377669 ], [ 0.07509502, -0.39991848, -0.28279344 ], [ -0.27631095, -0.33406583, 0.03287786 ], [ -0.30191763, -0.70228067, 0.80514167 ], [ -1.12100256, -1.09005088, -1.55680141 ], [ -0.76739817, -0.14216676, 0.5811641 ], [ -0.25897298, -0.59195582, 0.2260862 ], [ -0.41521908, 1.2059188, 0.77160879 ], [ -1.22605018, 0.00093472, -0.33697263 ], [ 0.19758433, -0.00087331, 0.08721957 ], [ -0.07815231, -0.17462117, -0.33991159 ], [ -0.71971902, 1.18012148, -0.78328266 ], [ 0.46424978, -0.59893689, -0.24863471 ], [ -0.02731545, -0.00742864, 1.46311225 ], [ 1.2678208, 0.88463794, 0.79883038 ] ]
[ [ 0.038245743593114855, 0.00004982705337451395, -0.00776250412628665 ], [ 0.00004982705337451395, 0.024689335268322996, 0.0031545758715892007 ], [ -0.00776250412628665, 0.0031545758715892007, 0.02734647459037495 ] ]
true
null
null
null
null
null
2.825841
0.987736
null
CO_1822104824527901812138371
1822104824527901812138371604224923779346506888843912258331606362914084773845358251720895839147500623027040091712415607985233755497503889015791095192132236
11488722069985877431537886532935972625743023157442332252625574156569782317472628425999867120940548951553415541661087407874092624942412919279230786612120417
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.12869625, 1.33868991, 8.58021364 ], [ 1.0038729, 10.36563455, 6.38821071 ], [ 1.9269951, 5.58179524, 3.97038717 ], [ 2.20866065, 7.16690968, 0.93378501 ], [ 11.17432069, 5.06979469, 10.20847895 ], [ 9.34248148, 8.5888386, 4.57554053 ], [ 7.4104044, 0.46726377, 8.28470643 ], [ 5.95010807, 2.69946168, 6.26769669 ], [ 9.63243336, 2.36833255, 0.16930303 ], [ 9.5736067, 0.6777921, 5.52567499 ], [ 1.54360388, 9.88511282, 9.70628254 ], [ 6.02189936, 6.61304917, 4.45810588 ], [ 4.54783003, 10.81584203, 5.95669145 ], [ 6.06223177, 2.75796896, 10.24432757 ], [ 5.15788864, 6.53873637, 9.63251686 ], [ 10.85792712, 5.94775152, 7.02726254 ], [ 7.14067452, 4.88713808, 1.35407952 ], [ 3.94105247, 0.93401432, 3.06054003 ], [ 8.44117875, 8.09291854, 8.28683582 ], [ 10.17403394, 5.8182509, 1.96972178 ], [ 2.37580779, 2.16427283, 6.05490234 ], [ 4.34813151, 9.62487349, 0.20371337 ], [ 0.80075512, 2.52718441, 3.08893291 ], [ 9.61392144, 10.34205447, 11.21259826 ], [ 2.88296325, 7.61542158, 6.63052341 ], [ 2.65306876, 1.23589123, 11.32726805 ], [ 2.76660128, 4.27510247, 8.59463321 ], [ 3.5622308, 4.20453047, 0.54157033 ], [ 7.27773547, 8.11539444, 0.46622644 ], [ 7.4470095, 10.99650679, 2.33507669 ], [ 3.45972544, 8.53338498, 3.66754181 ], [ 8.64853503, 3.73459757, 4.74125096 ], [ 0.98506641, 5.22864157, 8.39679319 ], [ 7.71600409, 7.49766539, 4.62195578 ], [ 6.0092992, 0.43404768, 6.8721364 ], [ 10.5705424, 10.14240138, 5.50115738 ], [ 3.54390548, 8.63128125, 1.64686911 ], [ 0.33240314, 4.64417144, 2.9124185 ], [ 10.25616571, 2.19320261, 4.2443543 ], [ 3.64936105, 6.30321982, 8.09850186 ], [ 9.6329382, 7.54227935, 6.52840745 ], [ 7.82390277, 9.82772355, 7.91513466 ], [ 1.27576094, 6.33926433, 5.96652028 ], [ 8.55838488, 8.84242375, 10.22536168 ], [ 9.22279485, 1.06816028, 7.4969803 ], [ 1.8869653, 8.88923361, 7.8399666 ], [ 3.66527567, 6.24198405, 11.23655426 ], [ 2.86343382, 0.15125608, 6.61236033 ], [ 9.9707478, 4.38764446, 0.44761958 ], [ 1.83367211, 3.55707563, 4.67273256 ], [ 1.98492932, 4.17369325, 10.42059205 ], [ 3.98155142, 2.4036437, 10.56043202 ], [ 8.74866277, 0.62783829, 1.18171252 ], [ 5.45942861, 3.84503033, 0.84735005 ], [ 8.65051838, 9.41511444, 1.48010605 ], [ 0.04567543, 9.71173636, 11.05091503 ], [ 2.81525808, 5.2939493, 2.11115842 ], [ 2.55370542, 8.42011179, 10.60981924 ], [ 6.79364403, 4.35170678, 5.31666085 ], [ 10.24249717, 7.4022844, 3.35146534 ], [ 8.39084676, 10.57315828, 4.19158068 ], [ 1.11318029, 0.75883838, 10.06761615 ], [ 3.34078464, 10.86045927, 10.24973415 ], [ 9.98117439, 6.09552003, 8.96116062 ], [ 9.90967405, 4.70230982, 5.8730584 ], [ 8.37309789, 6.73809116, 1.39620789 ], [ 6.21424647, 9.86285207, 1.14253278 ], [ 6.09892739, 5.56269747, 2.85191167 ], [ 5.47517736, 8.12702853, 3.57184075 ], [ 2.0222142, 9.03818492, 5.16668105 ], [ 9.60638774, 0.71419315, 10.04035158 ], [ 6.45853063, 6.16907261, 11.24668696 ], [ 4.49857379, 8.87883795, 6.30053619 ], [ 0.12455743, 10.57096783, 8.26972514 ], [ 4.84977866, 4.48639328, 9.61708737 ], [ 1.85596765, 1.14672313, 4.1581056 ], [ 1.56415455, 2.70469526, 7.83714973 ], [ 0.33752852, 6.32668241, 0.41705471 ], [ 3.39962058, 11.26405255, 1.3714987 ], [ 5.92950766, 0.90892174, 2.70217987 ], [ 4.52201928, 1.67605959, 4.98892118 ], [ 6.76498502, 7.15048376, 8.42968209 ], [ 6.53966393, 0.85694255, 10.04231035 ], [ 3.72782578, 6.6492217, 4.83033964 ], [ 0.29496838, 1.08982703, 6.3288092 ], [ 1.86536268, 7.4603045, 3.10295391 ], [ 8.797365, 4.45454308, 2.80446951 ], [ 10.65510946, 3.09176813, 9.70517519 ], [ 2.82027775, 2.37789243, 1.71458844 ], [ 7.77791929, 3.19865292, 0.01704848 ], [ 11.24830255, 2.011808, 1.35865485 ], [ 4.06313733, 10.50820222, 4.01613329 ], [ 7.90566655, 1.93045197, 5.51756711 ], [ 5.49271052, 8.41242559, 10.50770633 ], [ 6.67448422, 2.65014596, 8.09526954 ], [ 3.8737112, 3.23939274, 6.90689943 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3118" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4971993366778840591047141
49719933667788405910471419959222552903624152929843975527315408142052265619810224853941731058064289371641124050682896260392351161457561487459355949458187
2025-04-16T18:58:19
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.710858
[ [ -0.33622569, -0.90430864, -0.89637625 ], [ 0.78755449, 0.64751694, -0.20677751 ], [ 0.01778477, 0.07805543, -0.39724964 ], [ -0.46954734, -0.68443826, 2.01579169 ], [ 0.24271394, 0.14289784, 0.54961081 ], [ -1.15992576, 0.46941452, 0.55372104 ], [ -1.13187894, -0.05792952, 0.16938435 ], [ -0.26493172, 0.15983621, 0.14865142 ], [ -0.78606684, 0.148587, -0.16834901 ], [ -0.48909862, 0.50532738, -0.39228672 ], [ 0.42661065, 1.00419866, -0.17867248 ], [ 1.02607421, -1.65400001, 0.48866602 ], [ 1.65934148, -0.94827348, 0.48876043 ], [ 0.44142398, -0.79092366, -0.21626316 ], [ -0.7503586, -0.38367068, -0.63405484 ], [ 0.29758413, -0.50224811, 1.02548642 ], [ 0.59254308, 0.47422003, -0.6599497 ], [ 0.45091344, -0.20711595, -0.99591407 ], [ 0.01486708, -1.19930153, -1.99303314 ], [ -0.47866284, 0.83738289, -1.28144115 ], [ -0.01167417, 0.83713857, -1.40175514 ], [ -0.16436164, 0.1644895, 0.17950138 ], [ 0.69418287, -1.3961566, 1.46938646 ], [ 0.05638133, 0.15104094, 0.3302667 ], [ 0.85511382, -0.13539899, 0.64012091 ], [ 0.35046891, 0.42984967, -0.14408248 ], [ 0.34785021, 1.19126024, 0.04987972 ], [ -0.94875433, -0.65279917, 0.05579723 ], [ 0.22808679, -1.00690103, 0.66274217 ], [ -0.73718037, -0.02188596, 0.11138283 ], [ -2.1633427, 1.07992631, -0.40857407 ], [ 0.31453802, 0.47978157, 0.52666215 ], [ 0.0565853, -0.43156844, 0.38189687 ], [ 0.18590105, 0.02752276, 0.117057 ], [ -0.28278536, 0.71128518, -0.00893065 ], [ -0.51708331, 0.37115281, -0.80184012 ], [ 0.60382606, -0.21709668, -0.74172304 ], [ 0.00239795, 0.19928022, 0.36454727 ], [ -0.22885079, -0.12338737, 0.40605014 ], [ -0.37495847, 0.09440194, -0.38585346 ], [ -0.72978917, 0.43026695, -0.39143264 ], [ -0.12624707, 0.81308512, -0.42015292 ], [ 0.91026609, -0.16298739, -1.03358346 ], [ 0.29662161, 0.6204831, 1.85095006 ], [ 0.73394947, 0.32639524, -0.0059899 ], [ -0.56221998, 0.27725421, 0.38334179 ], [ 0.05130116, 1.19009005, -1.01131562 ], [ -0.54094109, -0.15270951, 0.4055876 ], [ -0.07113266, -0.02726296, 0.825656 ], [ 0.14973943, 0.14618336, 0.28012067 ], [ -0.40721076, 0.09724063, -0.23561051 ], [ 0.25662717, 0.18438409, 0.19151783 ], [ 0.17992161, -0.26505055, -0.41464729 ], [ 0.31003089, 0.0892123, 0.63011852 ], [ -0.46649045, 0.17300157, -0.20033183 ], [ -0.31094916, -0.15337285, 0.08773778 ], [ 0.08201253, -0.21794073, 0.30362334 ], [ 0.59519242, 0.4325549, -0.31399473 ], [ 0.35804983, -0.22796982, 0.0499454 ], [ 0.87254369, -0.68137426, -0.1944504 ], [ 0.23773052, -0.19876334, -0.15559177 ], [ -0.52330174, 0.07967301, -0.36431002 ], [ -0.20242823, -0.74103693, 0.03880813 ], [ 0.61542384, -0.75262431, 0.53012905 ], [ -0.64444206, -0.48122281, -0.91790375 ], [ -0.01895177, -0.26577907, -0.40973998 ], [ -0.08043685, 0.6368459, 0.19438539 ], [ -0.63239979, 0.2635961, 0.30866172 ], [ 0.3245821, 0.74271514, -0.66680136 ], [ 0.31537964, -0.19318881, 0.15604074 ], [ 0.58437713, 0.44259267, 0.30638246 ], [ 0.7490849, -0.39003163, 1.48255064 ], [ 0.02299946, -0.29000292, -0.47492864 ], [ 0.16684057, 0.22557782, 1.53283457 ], [ -0.10221074, 0.03033834, 0.02885709 ], [ 0.5681194, 0.1887378, 0.19065355 ], [ 0.25165411, -0.10661269, 0.61968858 ], [ -0.18848933, 0.00037314, 0.22827559 ], [ -0.14248357, 0.64648913, -0.61182673 ], [ -0.09358162, -0.25237534, 0.40871623 ], [ -0.43975695, -0.65798301, -0.03012535 ], [ -0.08268536, 0.44402038, -0.12652287 ], [ 0.41801974, 0.28890636, -0.29851167 ], [ -0.32740524, -0.0189687, 0.73768496 ], [ 0.38128072, 0.40923829, -0.12416199 ], [ 0.20779558, -0.19646782, -0.81777854 ], [ 0.57213676, 0.10066548, -0.6652205 ], [ -0.52094655, -0.45449693, -0.07677919 ], [ 0.12357299, -0.42866564, 0.4871668 ], [ -0.68830536, 0.3220298, -0.04975731 ], [ -0.09613391, 0.32205557, -1.16644323 ], [ -0.24764739, -0.79158008, -0.02323883 ], [ 0.29381, -0.21500879, -0.62125388 ], [ -0.0148363, -0.37925557, 0.11433525 ], [ -0.41156439, -0.16252415, 0.02544342 ], [ -0.32354988, -0.00473371, 0.62846032 ] ]
[ [ 0.042540840794423364, 0.000882654472447536, 0.0012497372973774951 ], [ 0.000882654472447536, 0.02926991634454388, 0.00910851916108549 ], [ 0.0012497372973774951, 0.00910851916108549, 0.02490963488162266 ] ]
true
null
null
null
null
null
2.452188
0.890782
null
CO_1235962695726594200039296
12359626957265942000392961567709687542452472507296294035570070373580122661235769515795513806857206199257920838633391000990796434377330526577522603253823145
8457337745819005856997554293841457431433595929580026284878592369685406678159115046584592002743616091510961021332645151744954217783684895638554776312016763
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.25043534, 1.46086054, 8.52462486 ], [ 0.96147364, 10.24390555, 6.43775382 ], [ 1.99503086, 5.63066537, 3.98710279 ], [ 2.27218431, 7.09131518, 0.92803605 ], [ 11.23434194, 5.14432048, 10.11499769 ], [ 9.25445857, 8.5331934, 4.73601252 ], [ 7.63504719, 0.43162327, 8.35694376 ], [ 6.00645843, 2.64085244, 6.32211955 ], [ 9.72934917, 2.38570166, 0.06372941 ], [ 9.72326475, 0.67172478, 5.43176184 ], [ 1.42053142, 9.86225908, 9.7162266 ], [ 5.94573645, 6.51846044, 4.37036757 ], [ 4.46819813, 10.88484035, 6.01293621 ], [ 6.00130926, 2.67875444, 10.16452029 ], [ 5.25255735, 6.51278717, 9.59715846 ], [ 10.84675482, 6.08892487, 6.97008083 ], [ 7.18740439, 4.80978546, 1.21968351 ], [ 3.9514428, 1.09140002, 3.13135233 ], [ 8.45024228, 7.92211887, 8.41305416 ], [ 10.10834203, 5.837723, 2.11003589 ], [ 2.36166636, 2.12862202, 6.02204947 ], [ 4.25966573, 9.63338889, 0.27663059 ], [ 0.6485077, 2.77741511, 3.06403724 ], [ 9.43709297, 10.34971302, 11.11920764 ], [ 2.80343717, 7.58939363, 6.70717519 ], [ 2.61595269, 1.14164851, 0.04469179 ], [ 2.82516079, 4.23631281, 8.5123008 ], [ 3.62133265, 4.22292921, 0.47071226 ], [ 7.22990743, 8.12003197, 0.38865176 ], [ 7.50880121, 11.01024172, 2.30637871 ], [ 3.57047497, 8.52801908, 3.7911386 ], [ 8.61782786, 3.76730836, 4.80596423 ], [ 0.95381667, 5.37238015, 8.3130456 ], [ 7.59781829, 7.46572705, 4.94816822 ], [ 6.12636711, 0.34200822, 6.87827351 ], [ 10.53276707, 10.03889403, 5.55496448 ], [ 3.36542063, 8.67328896, 1.79019201 ], [ 0.22531622, 4.78229963, 3.03473947 ], [ 10.25768285, 2.30713337, 4.22297872 ], [ 3.62164387, 6.26614363, 8.11576492 ], [ 9.7892757, 7.75215204, 6.64941714 ], [ 8.0317222, 9.82666072, 8.09030923 ], [ 1.1703824, 6.50359539, 5.92051052 ], [ 8.48320141, 8.64595687, 10.24018764 ], [ 9.32011898, 1.05433528, 7.357792 ], [ 1.81005215, 8.80881883, 7.89258069 ], [ 3.87925407, 6.16899693, 0.11863694 ], [ 2.75704084, 0.19278444, 6.66121494 ], [ 9.94399228, 4.50625523, 0.31925656 ], [ 1.86348911, 3.71326493, 4.76107768 ], [ 2.02702993, 4.23947659, 10.42990052 ], [ 3.94038176, 2.19890387, 10.44936254 ], [ 8.80282482, 0.63914417, 1.13347039 ], [ 5.52945815, 3.70934003, 0.64319527 ], [ 8.63255787, 9.39141687, 1.38203383 ], [ 11.27323198, 9.82667092, 11.04071572 ], [ 2.75186732, 5.2244152, 2.10465594 ], [ 2.30626089, 8.37539122, 10.75231089 ], [ 6.64753451, 4.37395383, 5.37378955 ], [ 9.99568041, 7.42017693, 3.39036615 ], [ 8.44757802, 10.62919673, 4.12325193 ], [ 1.08526892, 0.81424102, 10.10611079 ], [ 3.22609797, 10.79586361, 10.25842482 ], [ 9.95592513, 6.45539268, 8.89224489 ], [ 9.81710901, 4.67894421, 6.14428751 ], [ 8.30659716, 6.6516085, 1.39955283 ], [ 6.13908362, 9.67309772, 1.2125033 ], [ 6.15124998, 5.48778251, 2.72694887 ], [ 5.44703838, 8.15664987, 3.57686405 ], [ 2.07623927, 9.03911926, 5.23891668 ], [ 9.3926212, 0.7084144, 9.8963616 ], [ 6.63412882, 6.11489209, 10.95144837 ], [ 4.35995469, 8.96042409, 6.49261921 ], [ 0.13714671, 10.65823075, 8.20276806 ], [ 4.71804396, 4.42100987, 9.55412112 ], [ 1.92440709, 1.32865227, 3.90197934 ], [ 1.44285981, 2.72309569, 7.74674116 ], [ 0.38871928, 6.36548431, 0.42872007 ], [ 3.53323825, 11.26552766, 1.45838118 ], [ 5.96691478, 0.95177384, 2.55808531 ], [ 4.5158168, 1.75940962, 5.05552569 ], [ 6.81053038, 6.86977294, 8.36925434 ], [ 6.45616094, 0.71602888, 9.99797577 ], [ 3.78675225, 6.58094371, 4.77885374 ], [ 0.31551157, 0.95093024, 6.23537337 ], [ 1.76979587, 7.41652621, 3.13063494 ], [ 8.64510432, 4.47655753, 2.91907948 ], [ 10.79577796, 3.11531411, 9.70570485 ], [ 2.74584169, 2.5611861, 1.58764955 ], [ 7.82705975, 3.05749272, 11.25737763 ], [ 11.12339651, 2.02562326, 1.50746725 ], [ 4.12175428, 10.62576399, 4.05878429 ], [ 7.84731936, 2.05644428, 5.48793874 ], [ 5.41901825, 8.4067394, 10.45180508 ], [ 6.7675523, 2.67490522, 8.20150934 ], [ 3.91926291, 3.24888419, 6.97755278 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1393" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4971429172187298547170520
4971429172187298547170520938393829897372399326485862045839112708514244476614198557179085291697775240237246050440232841543180568568098610804774918711631128
2025-04-16T18:47:34
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.905487
[ [ 0.40975517, -0.18987701, -0.36174325 ], [ -0.53275248, -0.17760519, 0.65814295 ], [ -0.43357068, -0.75915422, 0.61763191 ], [ -0.04661123, -1.64190932, 0.23244082 ], [ -0.79253747, 0.16651656, -0.14277413 ], [ 0.42022819, -0.02581927, 0.23926075 ], [ -0.43999897, -0.64997204, 0.73893462 ], [ -0.77759207, 0.39947852, -0.02831692 ], [ 0.33246695, 0.31368787, -0.19497366 ], [ -0.02394399, -0.61699272, -0.23148222 ], [ 0.78423506, 1.22057555, -0.98336025 ], [ 0.56618473, -0.06649562, -0.24230986 ], [ 0.10705575, 0.83273783, -1.31154244 ], [ 0.26548568, 0.96530306, -0.01075748 ], [ 0.44084732, -0.37576998, -0.09895186 ], [ -0.66499034, 1.32078855, 0.67874184 ], [ -0.90507497, -1.61517003, 0.07199647 ], [ 0.70908207, -0.63664168, 0.38809862 ], [ -0.05801269, -1.26759737, -1.04856004 ], [ -0.17070723, 0.22212593, 0.81548611 ], [ 0.47267683, -0.13188185, -0.50188762 ], [ -0.82811161, -0.03937752, -0.47552443 ], [ 0.8187851, -1.94559722, 0.63815651 ], [ -0.52765484, 0.17152617, 0.27101673 ], [ -0.51566043, 0.11820702, 0.37291358 ], [ -0.43323911, 0.34590563, 0.00418869 ], [ 0.40326792, -0.11877653, 1.02644452 ], [ 0.47043666, 0.91592641, -0.40192736 ], [ -0.16287224, 0.00092212, -0.68697978 ], [ 0.50379722, 0.52873242, 1.70518096 ], [ -0.75191596, 1.03627157, 0.8855306 ], [ -0.99600556, 0.2288966, -0.52031242 ], [ 0.14994095, -0.1215827, -0.38930648 ], [ -0.55041284, 0.34759082, -0.57008323 ], [ 0.60540767, 0.1392856, 0.66881143 ], [ -0.32296068, -0.98163922, 0.45546709 ], [ 0.90056861, 0.43123856, -0.47957536 ], [ -0.58783025, 1.37017925, -0.09310764 ], [ -0.47407508, -0.41995384, 0.06224792 ], [ -0.41911825, 0.62653674, -1.04593398 ], [ -0.97612458, -0.00024265, -0.01470231 ], [ 0.0227858, 0.03070623, 0.21441152 ], [ 0.36433347, 0.1349056, -0.26533632 ], [ 0.16449134, 0.96155537, 1.08864376 ], [ -0.15199684, 0.09857647, -0.3557862 ], [ 0.14876404, -0.33869155, 0.17202533 ], [ -0.31714062, 0.8059921, 0.151682 ], [ 0.45431682, -0.07735405, 0.05386372 ], [ -0.61961576, 0.44539563, -0.0479799 ], [ 0.19126769, 0.86269573, -0.43254587 ], [ 0.12072101, -0.21863524, -0.58791768 ], [ -0.07287817, -0.83461021, -0.28104428 ], [ 0.11046447, 0.52753583, -0.02474782 ], [ 0.44264608, 1.1855754, 0.34103172 ], [ 0.45547948, -0.26439866, -0.67821551 ], [ -0.92716256, -0.07077563, 0.48415332 ], [ 0.06099242, 0.31576667, 0.56606515 ], [ 0.31437217, 0.43640641, -0.62720063 ], [ 0.24350689, -0.54161847, -0.0542669 ], [ 0.52817106, -0.39425144, 0.07290591 ], [ -0.80779609, 0.1441964, -0.27607202 ], [ -0.66545292, -0.94913853, 0.17278526 ], [ 0.09247783, -0.28545538, -0.00963794 ], [ 1.27658344, -0.28568832, 0.32171625 ], [ 0.51280265, 0.02995641, 0.15083742 ], [ -0.25765514, 0.16627691, -0.5401453 ], [ -0.51941395, -0.94739662, -0.53707843 ], [ 1.03621324, 0.00066477, 0.672673 ], [ 0.68036377, -0.77503168, 0.43168844 ], [ 1.38679387, -1.08574292, -0.48169009 ], [ 0.11093023, -1.12438436, -0.10208586 ], [ -0.04702647, 0.31824535, 0.63558901 ], [ 0.0228832, -0.30952873, 0.19300323 ], [ 0.23475173, 0.30599961, 0.13064664 ], [ 0.38667457, 0.07324257, -0.20160944 ], [ -1.16370312, 0.96242493, 0.89834539 ], [ 0.04313252, -0.39146574, -1.19800147 ], [ -0.11743771, 0.43225778, -0.76288506 ], [ 0.62602637, -0.63831827, 0.47175555 ], [ -0.0737397, 0.2017086, -0.6392696 ], [ -0.68278902, 0.27608393, -0.04217581 ], [ -0.17504895, 0.28008313, -0.60832252 ], [ 0.80102387, -0.50820937, -0.49984672 ], [ 0.56638788, 0.38670737, 0.08188117 ], [ 0.75800253, 1.03584947, 0.32829407 ], [ 0.09941893, -0.59772053, 0.33221915 ], [ -0.59366031, 0.04069536, 0.60083083 ], [ -0.2423478, 0.53376191, -0.37096345 ], [ -0.12383698, 0.20273724, -0.5663464 ], [ 0.46108828, 0.44842687, 0.27174568 ], [ 0.03749016, -0.20203165, -0.2924682 ], [ -0.88805748, -1.11285304, 0.75256474 ], [ 0.865679, 0.13870875, -0.61011191 ], [ 0.11259015, 0.2531552, 1.30813005 ], [ -0.39640687, -0.21605454, -1.11950816 ], [ -0.80373426, 0.22176794, 0.58297704 ] ]
[ [ 0.02501167385652567, -0.008921926917684305, 0.0036557577572661083 ], [ -0.008921926917684305, 0.025679650623946993, 0.00560204686766579 ], [ 0.0036557577572661083, 0.00560204686766579, 0.0267497342637544 ] ]
true
null
null
null
null
null
2.205221
0.945121
null
CO_8125500566769495110506644
8125500566769495110506644659137091099722844147588337332829627355987751157225332144939480002604523308220465161721676333657331749443588275629351988364604992
11982172815393464877419910263499076106655953256989358312561476252272869566447747489864095726846397654103192278252252309783646307393527016874341905777521310
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.30795218, 1.56505616, 8.79988287 ], [ 1.06327883, 10.39967487, 6.33357712 ], [ 1.97556148, 5.70956414, 4.02556016 ], [ 2.26880029, 7.06976853, 0.99030123 ], [ 10.91347738, 5.2695178, 10.26382029 ], [ 9.1589619, 8.63184456, 4.88379519 ], [ 7.61143029, 0.35145865, 7.81502029 ], [ 5.87351362, 2.53922093, 6.23025434 ], [ 9.63935571, 2.48391573, 0.29426005 ], [ 9.80930034, 0.76054189, 5.4149463 ], [ 1.3563009, 9.85960037, 9.69748571 ], [ 5.94274794, 6.47819261, 4.58820527 ], [ 4.4931654, 10.30002569, 6.00395256 ], [ 6.15449567, 2.80142073, 10.12435726 ], [ 5.17199008, 6.43111312, 9.56780223 ], [ 10.9313945, 5.87442032, 7.08775283 ], [ 7.25788938, 5.06024671, 1.2757998 ], [ 3.9970038, 1.06805322, 2.98555075 ], [ 8.35985444, 7.89289622, 8.14754193 ], [ 10.15602709, 6.00794396, 2.12934689 ], [ 2.49178569, 2.107085, 5.90612539 ], [ 4.25277363, 9.59907542, 0.25464175 ], [ 0.54892559, 2.87888235, 3.34925019 ], [ 9.12891819, 10.59327027, 10.78562657 ], [ 2.82857585, 7.51318937, 6.87453011 ], [ 2.98601334, 1.17658182, 11.12738338 ], [ 2.86146497, 4.1214511, 8.59552122 ], [ 3.67667762, 4.10054128, 0.74312158 ], [ 7.22681673, 8.12878235, 0.31910168 ], [ 7.46116906, 10.94647062, 2.21410688 ], [ 3.49854444, 8.57506844, 3.66082837 ], [ 8.57342939, 3.83129529, 4.8478847 ], [ 0.92754503, 5.34123318, 8.7281897 ], [ 7.67479432, 7.2568406, 5.26549955 ], [ 5.85696092, 0.29632181, 6.58795444 ], [ 10.65599701, 10.22626136, 5.28849219 ], [ 3.79325689, 8.23753437, 1.73444835 ], [ 0.21567455, 4.82846959, 3.21095115 ], [ 10.150945, 2.50312555, 4.34280357 ], [ 3.56008589, 6.09559639, 8.24323393 ], [ 10.10624924, 7.66910994, 6.67082217 ], [ 8.08675651, 9.70571119, 7.23302283 ], [ 1.23974554, 6.29845098, 6.00143706 ], [ 8.28560962, 8.55855165, 9.98190345 ], [ 9.5208724, 1.0046671, 7.40844201 ], [ 1.62032386, 8.75486468, 7.92332445 ], [ 3.54919479, 5.97136491, 11.14096627 ], [ 2.86654311, 0.10717699, 6.49782491 ], [ 9.71913479, 4.65720405, 0.54635231 ], [ 1.79707902, 3.72487987, 4.9432572 ], [ 2.60294886, 3.35032412, 10.50018045 ], [ 4.82385336, 1.57793242, 10.64569199 ], [ 8.71925148, 0.66247489, 1.0526192 ], [ 5.58751394, 3.72932015, 0.86717574 ], [ 8.51000758, 9.48966107, 1.10133355 ], [ 10.92837041, 9.82181168, 10.47795232 ], [ 2.73473239, 5.11870572, 2.20900507 ], [ 2.09499489, 8.58412551, 11.13242492 ], [ 6.53210168, 4.45664006, 5.34852239 ], [ 9.90615475, 7.57494902, 3.45308859 ], [ 8.53107047, 10.47990146, 4.00744488 ], [ 1.29264299, 0.92604534, 10.11759102 ], [ 3.28202868, 10.66110018, 10.11045159 ], [ 9.66260916, 6.19531434, 8.87019532 ], [ 9.67185181, 4.6886593, 6.16202438 ], [ 8.35494999, 6.81852485, 1.43025138 ], [ 6.08058745, 9.81785562, 1.16718634 ], [ 5.94160796, 5.97935168, 2.68029231 ], [ 5.26173961, 8.49001319, 4.50619155 ], [ 2.2454323, 9.06938061, 5.35057757 ], [ 9.82621638, 1.14149477, 10.141252 ], [ 6.65948549, 6.10409163, 10.99052478 ], [ 4.3691399, 8.7315616, 7.13211867 ], [ 0.3758761, 10.94338626, 8.13253708 ], [ 4.89163999, 4.27795537, 9.53759742 ], [ 2.1537274, 1.41099964, 3.79118551 ], [ 1.5075835, 2.73896409, 7.90997767 ], [ 0.35584398, 6.25275211, 0.68097718 ], [ 3.36561856, 11.19297899, 1.29847997 ], [ 6.05824037, 0.83426181, 2.81934046 ], [ 4.51042631, 1.92837617, 4.88980234 ], [ 6.73416286, 6.81209941, 8.36501085 ], [ 7.44625869, 11.29943689, 9.71537315 ], [ 3.67493139, 6.51906657, 4.88017256 ], [ 0.44431815, 1.00538437, 5.80464989 ], [ 1.74007937, 7.48070211, 3.01043418 ], [ 8.70008766, 4.60369469, 2.93252143 ], [ 10.8984749, 3.29087604, 10.05400324 ], [ 3.18206046, 2.34572307, 1.59595082 ], [ 7.76063799, 3.15507041, 11.25834812 ], [ 11.11274186, 2.3965531, 1.65530385 ], [ 4.06391443, 10.57776397, 3.91084131 ], [ 7.79345856, 2.04101445, 5.6116801 ], [ 5.27884417, 8.30371821, 10.33573122 ], [ 6.75989443, 2.29416478, 8.25298312 ], [ 4.01666555, 3.1522907, 7.0686017 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5256" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1006639348914176675384768
1006639348914176675384768623792218793723389430914092249417123556518419448798290904626489898827058506681465884452276979877898828420970835075707136207551020
2025-04-16T16:10:41
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.614819
[ [ 0.57290633, -2.17058129, 0.06167114 ], [ -0.75703316, -0.07906877, 0.63675834 ], [ 0.54933362, -0.02318154, 0.60463332 ], [ -0.61074282, 1.3256454, 0.24727541 ], [ -1.00771036, -0.32688872, -1.3023198 ], [ 0.42341377, 0.30469771, 0.03662076 ], [ 0.90198123, 0.10863142, -0.94179532 ], [ -0.89809752, 0.28321205, 0.29916817 ], [ 0.63480996, -1.15170607, 0.82872097 ], [ 1.05672684, 2.16112951, -0.1692517 ], [ 0.33411499, 0.668527, -0.40153055 ], [ -0.02419032, -0.69672698, 1.40732855 ], [ 0.68848862, 0.56802633, -0.52592887 ], [ -0.72508658, -1.10200238, 0.56466443 ], [ -0.32517506, 0.80051243, 0.50518667 ], [ 0.02855103, 0.30076257, -0.38192327 ], [ 0.54918515, -0.42456106, 0.59690389 ], [ -0.38402476, -1.16725838, -0.03853753 ], [ -0.65191735, 0.78907426, 0.94738153 ], [ -1.47775028, 0.36450753, 0.2495711 ], [ 0.3612121, 0.14462272, 0.35415302 ], [ 0.20094598, -0.79428884, -0.6840761 ], [ -0.63282932, -0.16693572, -0.4672657 ], [ -0.97802607, 1.65163316, -1.2050688 ], [ -0.27452635, -1.10637433, 0.66611252 ], [ 0.70781462, 1.29598111, -0.21149032 ], [ -0.15667527, 0.10985786, -0.17257757 ], [ 2.67276779, -0.89831649, -1.66864695 ], [ -0.05851229, 0.28707329, -0.91365721 ], [ -0.08105261, 0.16739537, 0.21490455 ], [ -0.63357668, 0.37084719, -0.75162038 ], [ -0.05805981, 1.46149277, -0.65519548 ], [ -0.56854931, 0.32371497, 0.69265343 ], [ -0.25200162, 1.05780196, -0.23147023 ], [ -0.41477118, -0.07594758, 0.31980288 ], [ -0.45915389, -1.95751789, -0.24012835 ], [ 0.7987902, -0.13483796, 0.22484836 ], [ -0.49954606, -0.19200591, -0.57387911 ], [ -0.24174616, -0.81190454, 0.11925082 ], [ -0.51290462, 0.2947999, -0.37702276 ], [ -0.43870739, -0.14455111, 0.74232719 ], [ 0.06288256, -0.65007603, -0.25872568 ], [ 0.70285556, -0.06320765, -0.03515951 ], [ 0.59109044, -0.16368978, 0.15637988 ], [ -1.07770021, -0.18291696, 0.58459379 ], [ 0.31753138, -0.23021337, -0.13485145 ], [ 0.04264079, -0.15747833, 0.46705361 ], [ 0.65342681, -0.46674762, 0.2713745 ], [ 0.46102377, 0.2349407, -0.63357203 ], [ 0.04160876, 1.36154431, -0.22261515 ], [ -0.27201013, -0.31057327, -1.04197056 ], [ -0.42973702, -0.11213219, -0.11446745 ], [ -0.15773084, -0.51435189, -0.46510196 ], [ -0.05610442, 0.06123213, 0.20507286 ], [ 0.202202, -0.13619802, 0.72620804 ], [ 0.27976731, -0.93644708, 0.18684126 ], [ -1.15520992, 1.18206926, 1.74892966 ], [ -0.11220806, 0.90732918, -0.41988281 ], [ 0.0394904, -0.21427184, -0.12982234 ], [ -0.0374444, -0.34073736, -0.97098951 ], [ -0.69391991, 0.15628024, -0.24522697 ], [ -0.43635795, 0.54385312, -0.44328126 ], [ -0.14756712, 0.05279872, 0.32319645 ], [ 1.26850667, -0.6727765, 0.7329845 ], [ -0.15799661, -0.8289495, -0.28795807 ], [ 0.4233717, 0.40198982, -0.37038893 ], [ -0.12303626, 0.19965337, 0.3211285 ], [ 0.01347729, 0.13019718, -0.69456914 ], [ 0.70338099, -0.05554936, 0.21163519 ], [ -0.10003061, 0.04021777, 0.76594187 ], [ -0.83109335, -0.14472169, 0.56299243 ], [ -0.85245415, -0.09657995, -1.09133036 ], [ -0.57735739, 0.00043716, -0.75698321 ], [ 0.56201746, 0.05454983, 0.82982595 ], [ -0.50837701, 0.33028073, -0.38835159 ], [ 0.66067976, -0.20237576, 0.19242803 ], [ 0.54396168, 0.54978844, -0.25808907 ], [ 0.3749754, 0.39068974, 1.1024953 ], [ -0.06433598, -0.41969946, 0.10970544 ], [ 1.1204011, 0.06162053, -0.08246174 ], [ 0.0328871, 0.58797176, -0.5502403 ], [ 1.20303447, 0.42306482, 0.10079699 ], [ 0.26422123, 0.00871171, 0.95358791 ], [ 0.05801768, 0.21912466, 0.36202353 ], [ 0.59095754, 0.68673076, -0.17344073 ], [ 0.18038416, 0.11401913, -0.41694266 ], [ 0.19588741, 0.08588308, -0.42808952 ], [ -0.32756425, 0.16694816, 0.42338566 ], [ 0.06969999, -0.47725435, 0.77579848 ], [ 0.1806241, -0.16782816, 0.05493313 ], [ 0.11092654, 0.01723683, -0.05827233 ], [ 0.17958289, -1.44632657, 0.00524632 ], [ -0.54947985, -0.74181695, -0.29064356 ], [ 0.21868809, -0.63307547, 0.04273274 ], [ 0.33644788, -0.09273387, -0.50464286 ], [ -1.40165918, 0.19925149, 0.72336341 ] ]
[ [ 0.01558964156993396, -0.0022721802719741697, 0.007217785392615312 ], [ -0.0022721802719741697, 0.01354840129246255, 0.007153233202390268 ], [ 0.007217785392615312, 0.007153233202390268, 0.01935083441332413 ] ]
true
null
null
null
null
null
3.276438
0.988779
null
CO_3808819841902849317764787
3808819841902849317764787546545313445197813485592166337364798783833553600618819074634179420089111750101955476470995595203009220043417508566133073360767802
12967238413149013131018702493543639542572131294316092196887559936082027030478013510001891194060626193318397836281482709895523118102526608632020860024213569
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.24872274, 1.7478494, 9.0060645 ], [ 1.00670041, 10.49454173, 6.30752482 ], [ 1.86606364, 5.69234039, 4.18914766 ], [ 2.26564943, 6.88988199, 0.98667022 ], [ 10.85907865, 5.43650451, 10.28582749 ], [ 9.08711963, 8.54055976, 4.96343683 ], [ 7.52199708, 0.17169232, 7.81620388 ], [ 5.92300416, 2.48557041, 6.11533405 ], [ 9.63695872, 2.62304715, 0.24957925 ], [ 9.59616327, 0.53643216, 5.25944605 ], [ 1.44067887, 9.8933851, 9.70327228 ], [ 5.93549499, 6.42227981, 4.60531969 ], [ 4.44138426, 10.32023511, 5.9460956 ], [ 6.2952752, 2.9529528, 9.92364282 ], [ 5.2270875, 6.41010734, 9.51295973 ], [ 10.94723661, 6.06872099, 7.18283869 ], [ 7.22156049, 5.03963962, 1.2656594 ], [ 3.95362782, 1.10151856, 2.94225498 ], [ 8.2161461, 7.74190299, 8.00910116 ], [ 10.12983646, 6.0019146, 2.32476861 ], [ 2.50226201, 2.07487656, 5.80900531 ], [ 4.19201007, 9.49225724, 0.28865272 ], [ 0.46727522, 2.82482725, 3.47404316 ], [ 9.24107667, 10.52644507, 10.80745634 ], [ 2.85015536, 7.73843886, 6.97883041 ], [ 3.25449572, 1.06323476, 10.9907899 ], [ 3.02815847, 4.12415263, 8.50160627 ], [ 3.52682063, 4.14217319, 0.68302952 ], [ 7.25372656, 8.13227106, 0.35691043 ], [ 7.4629913, 11.01248293, 2.21104485 ], [ 3.4418925, 8.50471272, 3.74113982 ], [ 8.62269957, 3.85258623, 5.00686164 ], [ 0.92246962, 5.33304644, 8.6542143 ], [ 7.68226899, 7.09496466, 5.29751833 ], [ 5.93728608, 0.24209789, 6.43215702 ], [ 10.54051037, 10.12423682, 5.47158669 ], [ 3.65689464, 8.21093111, 1.76442827 ], [ 0.18252156, 4.91491826, 3.34631085 ], [ 10.06492458, 2.51294022, 4.39469552 ], [ 3.620279, 6.13624161, 8.12564758 ], [ 9.92039486, 7.74357081, 6.65753442 ], [ 7.90872224, 9.58462458, 7.22868032 ], [ 1.19986915, 6.47050393, 5.9855204 ], [ 8.18298825, 8.59717545, 9.91936852 ], [ 9.35468159, 0.78777678, 7.16331482 ], [ 1.47444037, 8.77660144, 7.96668219 ], [ 3.37834946, 5.93950508, 10.92480047 ], [ 2.81802827, 0.14378877, 6.45385515 ], [ 9.56752636, 4.80854544, 0.63483679 ], [ 1.74713621, 3.71882967, 4.97237449 ], [ 2.76443417, 3.23398889, 10.31956078 ], [ 5.13367297, 1.54890294, 10.4811493 ], [ 8.67228392, 0.93537964, 1.22370958 ], [ 5.49273771, 4.05667756, 0.75150952 ], [ 8.57219334, 9.58674332, 1.05053739 ], [ 10.99116388, 9.83971939, 10.45841349 ], [ 2.71064984, 5.08527924, 2.10706914 ], [ 2.22239105, 8.48011094, 11.04078494 ], [ 6.53271393, 4.40162206, 5.41176541 ], [ 10.10469131, 7.47773468, 3.75358703 ], [ 8.47916152, 10.49157475, 3.99669983 ], [ 1.40172527, 0.70515863, 10.29348672 ], [ 3.45636169, 10.55429594, 10.00880683 ], [ 9.624641, 6.3730196, 8.87913286 ], [ 9.76866045, 4.82634598, 6.3214383 ], [ 8.25689623, 6.87452784, 1.65228022 ], [ 6.10007133, 9.64584845, 1.22594535 ], [ 6.08462542, 5.83407557, 2.8378117 ], [ 5.17131098, 8.53948617, 4.70115659 ], [ 2.36047528, 9.01248383, 5.39542695 ], [ 10.0717605, 1.1197946, 10.21557827 ], [ 6.80805114, 6.18416561, 11.0425852 ], [ 4.34121845, 8.95513557, 7.40028802 ], [ 0.43902736, 11.18557105, 8.06801041 ], [ 5.05741297, 4.35657078, 9.36264559 ], [ 2.02396846, 1.59466594, 3.67547045 ], [ 1.62308997, 2.6325685, 7.76112584 ], [ 0.30392144, 6.37073035, 0.50643082 ], [ 3.57939643, 11.18331251, 1.24561595 ], [ 5.88943062, 0.79848569, 2.66495708 ], [ 4.39185996, 1.81257864, 4.89319022 ], [ 6.46413071, 6.74730933, 8.05917234 ], [ 7.67132453, 11.20408093, 9.66649327 ], [ 3.7411848, 6.46765726, 4.69195529 ], [ 0.38572137, 0.92353924, 5.55315957 ], [ 1.69009917, 7.35662936, 3.0892754 ], [ 8.66880631, 4.70135859, 3.17646887 ], [ 10.88255484, 3.45777993, 9.99481812 ], [ 3.26923286, 2.29761598, 1.35189801 ], [ 7.77276197, 3.33954836, 11.18601404 ], [ 11.0610586, 2.59516127, 1.65653367 ], [ 3.7332651, 10.64103147, 3.94038357 ], [ 7.82682953, 2.08014797, 5.44673067 ], [ 5.32323902, 8.23060272, 10.50414171 ], [ 6.69187475, 2.23454415, 8.08078391 ], [ 4.12942982, 3.19332668, 6.98130977 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_4490" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1006826212819144369130002
10068262128191443691300022828015498127433422130759190647029125293775189134641846877111556136594512020824937371290374787797551244730398054099884479155604222
2025-04-16T18:47:54
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.584448
[ [ 0.5523052, -0.68041569, -0.37584289 ], [ 0.45127209, 0.60273957, 0.75530426 ], [ -0.306165, 0.11677321, 0.65170928 ], [ 0.61380524, 0.80104247, 1.08947596 ], [ 0.4950749, -0.40122543, 1.04776144 ], [ -1.5779694, 2.30406584, 1.25972679 ], [ -0.55616895, -0.0724836, -0.22904651 ], [ 0.42685067, -0.41694912, 0.55243874 ], [ -0.25922475, -0.19789323, 0.0435415 ], [ 0.15904222, -0.65816624, -0.22304769 ], [ -0.46604275, 0.54729236, 0.37242983 ], [ 1.09363589, -0.52129752, -0.63181381 ], [ 0.43647536, 0.01746233, 0.72206752 ], [ 0.03552071, -0.57324923, -0.24114052 ], [ 0.06160382, -0.85761719, -0.58479396 ], [ -0.64366931, -0.05303428, -1.06557283 ], [ 0.11418355, 0.35580198, 0.05526392 ], [ -1.12842344, -0.13760404, 0.47408908 ], [ 0.75136139, 0.33071873, 0.3303797 ], [ -0.29359726, -0.59645285, -0.94256631 ], [ 0.2187131, -0.2020519, 0.48186542 ], [ 0.09424977, -0.34513769, 0.48173801 ], [ 0.97017995, -0.83024144, -1.00570175 ], [ 0.18388436, 1.06454963, -0.70734647 ], [ -0.13346907, 1.02450958, 1.24740976 ], [ 1.27342915, 0.91244104, -0.25067769 ], [ -0.23901968, -0.20191697, 0.8763837 ], [ -0.32381031, -0.82590336, -1.13682127 ], [ 0.37081447, 0.07607119, 0.12694088 ], [ 0.57131734, 0.63827679, 1.32217382 ], [ -1.33874544, 0.22491119, -0.83879411 ], [ 0.0840052, 1.25700449, -0.20800758 ], [ 0.25741737, -0.74549062, 0.20426952 ], [ 0.65792479, 0.0757604, 0.60850954 ], [ -0.28201097, -0.04011697, -0.01258496 ], [ -0.37669928, 0.27775666, -0.50363655 ], [ -0.32780119, 0.34823309, -0.02242873 ], [ -1.24694503, -0.01293535, -0.38858349 ], [ -0.37469466, 0.16139816, 0.70671634 ], [ 0.17480814, -0.52038709, -0.24346355 ], [ 0.19757913, -0.72968395, -0.32960204 ], [ -0.14756039, 0.07807514, -0.10285394 ], [ -0.42609857, -0.22994526, -0.17667252 ], [ -0.02977999, -0.07403031, 0.01456182 ], [ 0.53533923, 0.64186699, 0.00772888 ], [ 0.15707196, -0.22814032, -1.23802015 ], [ 0.612938, -0.70513185, -0.04582698 ], [ 0.04903353, -0.42892488, 0.0459223 ], [ 0.70193589, 0.8456748, 0.38383662 ], [ -0.13466581, 0.46821972, -0.40930935 ], [ 0.19195845, 0.27777609, -0.20852897 ], [ -0.56494036, -0.11770261, 0.54744004 ], [ 0.09850785, 0.30477602, -0.19430117 ], [ -0.55108377, 0.46862981, 0.58252787 ], [ -0.10515669, -0.84534285, 0.35220618 ], [ 1.005863, -0.30234808, -0.05355576 ], [ 0.65320588, -0.078645, -0.76919213 ], [ -0.0408745, -1.39437077, 0.8671216 ], [ -0.17127249, -0.44698724, -0.05757255 ], [ 1.31463175, -1.90330806, -1.86437343 ], [ 0.05724218, 0.20965196, 0.09295174 ], [ -1.06837978, 0.11179866, 0.13501942 ], [ 0.19609886, -0.11442563, -0.96375742 ], [ -0.47348464, -0.26930998, 0.45157027 ], [ -0.12559522, -0.02379927, -0.34228235 ], [ 0.47428866, -0.18800206, 0.23154635 ], [ -1.01890144, -0.34971726, -0.51820295 ], [ -0.019073, -0.59421235, -0.58917314 ], [ 0.54809918, -0.68617817, 0.22500313 ], [ 0.2024907, 0.21288466, 0.90549403 ], [ -0.16071162, 0.97759327, -0.01805476 ], [ -0.0177238, -0.58829716, 0.12460867 ], [ -0.10414096, -0.29197718, -0.41184749 ], [ 1.28278881, 0.11974463, -0.0337742 ], [ -0.22660617, 0.28526693, -0.06895556 ], [ -0.97535114, 0.68973368, 0.02440855 ], [ 0.19707942, 1.15280683, 0.81438988 ], [ -0.66764798, -0.31463116, 0.09528788 ], [ -0.27817943, -0.07878493, -0.00299647 ], [ 0.71221029, 0.06016924, -0.21714694 ], [ 0.30901846, -0.60774349, -0.1115734 ], [ -1.26639237, -0.58522891, 0.26996103 ], [ 0.32203719, 0.21438341, -0.35864011 ], [ -0.03577849, 0.78400212, 0.0893315 ], [ -0.7075067, 0.25116048, -0.61270769 ], [ -0.15672932, 0.07885179, -0.42248151 ], [ 0.54100378, 0.12036949, 0.49398294 ], [ -0.25205071, 0.00063631, -0.95514035 ], [ 0.47825681, 0.6749355, 0.41030815 ], [ -0.54379673, 0.24516439, -0.10277015 ], [ 0.3863441, 0.11563829, 0.74753216 ], [ 0.15740229, 0.16652407, -0.370226 ], [ 0.14295557, -0.51135023, -0.15071892 ], [ -0.38765293, 0.46087181, -0.54019398 ], [ -0.20881833, 0.15761699, 0.17503432 ], [ -0.77196864, 0.30564077, 0.40044848 ] ]
[ [ 0.043975566966405706, 0.002716361525626876, -0.0009464464281365204 ], [ 0.002716361525626876, 0.03314610520498241, 0.005478584836431537 ], [ -0.0009464464281365204, 0.005478584836431537, 0.03404365090707982 ] ]
true
null
null
null
null
null
3.063596
0.900274
null
CO_2988582646141824066849901
2988582646141824066849901960902859170214742848242969403054296104560147566957464527513135762155677589118081115004294169333453012854118978447125792412803324
6310699530547733198525997991258092973749974783801770657436458379530747922706962385205239753884770734642913890027551374073799611829770775186850563186202759
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.12427138, 1.34943134, 8.36110261 ], [ 0.95095483, 10.20421847, 6.39393395 ], [ 2.05394226, 5.57365994, 3.96703691 ], [ 2.20738177, 7.19862336, 0.83936102 ], [ 11.20805896, 5.0171039, 10.16529625 ], [ 9.26902101, 8.44673635, 4.8366698 ], [ 7.57073046, 0.50092047, 8.404546 ], [ 5.90597709, 2.69192674, 6.31325315 ], [ 9.72891026, 2.31731513, 0.05835433 ], [ 9.58791298, 0.66407824, 5.27955714 ], [ 1.40435735, 9.99574159, 9.61146972 ], [ 5.88027226, 6.56500485, 4.5288323 ], [ 4.55707291, 10.8052072, 5.9480129 ], [ 6.00880421, 2.69918966, 10.23853772 ], [ 5.19702397, 6.54819406, 9.67495917 ], [ 10.99363939, 6.07273823, 7.13834585 ], [ 7.25465966, 4.83021672, 1.29073634 ], [ 4.03588104, 1.1106981, 2.9750265 ], [ 8.38784885, 8.02254254, 8.35087509 ], [ 10.21831198, 5.91163586, 2.14838812 ], [ 2.42718379, 2.06694304, 5.89784315 ], [ 4.24383846, 9.74562022, 0.20009154 ], [ 0.74355097, 2.63166746, 3.10757228 ], [ 9.42644399, 10.25355515, 11.20152759 ], [ 2.90841112, 7.52873748, 6.66336144 ], [ 2.42200562, 1.2412799, 11.32409645 ], [ 2.88919972, 4.22886963, 8.50863716 ], [ 3.60458191, 4.22067621, 0.60217256 ], [ 7.21376927, 8.07126006, 0.51842123 ], [ 7.46063702, 10.97493442, 2.26078293 ], [ 3.5149212, 8.61696976, 3.70357839 ], [ 8.6026943, 3.90327113, 4.87162362 ], [ 1.06143381, 5.3469733, 8.42192021 ], [ 7.55036922, 7.50267623, 4.97587759 ], [ 6.10787989, 0.53856449, 6.78383139 ], [ 10.55071025, 10.06232003, 5.42250062 ], [ 3.65772339, 8.51987438, 1.68171315 ], [ 0.38139427, 4.72643701, 3.05373086 ], [ 10.40944298, 2.02356037, 3.99978894 ], [ 3.61915692, 6.37240508, 8.19444945 ], [ 9.77306753, 7.80077473, 6.76451473 ], [ 7.84018345, 9.86729529, 8.02739091 ], [ 1.31668758, 6.41264062, 5.94321596 ], [ 8.44393568, 8.63542945, 10.33607337 ], [ 9.24489428, 0.96697176, 7.24931427 ], [ 1.77200208, 8.82930481, 7.94041621 ], [ 3.57315396, 6.21633349, 11.18349695 ], [ 2.82318548, 0.09477498, 6.61752389 ], [ 9.93855318, 4.37408967, 0.42208753 ], [ 1.89872265, 3.63420007, 4.75718122 ], [ 1.99778474, 4.01959866, 10.48740899 ], [ 3.99311266, 2.2383894, 10.57597571 ], [ 8.82130196, 0.58102232, 1.11365092 ], [ 5.56285336, 3.72851009, 0.7816118 ], [ 8.62548879, 9.38186696, 1.4732724 ], [ 11.25458263, 9.83500347, 11.01502437 ], [ 2.94503322, 5.12694979, 2.25683595 ], [ 2.44437763, 8.6909225, 10.77924361 ], [ 6.76403968, 4.51719504, 5.47444412 ], [ 10.10602559, 7.33067336, 3.63456896 ], [ 8.40997139, 10.58456306, 4.10555506 ], [ 1.19709443, 0.79646428, 9.75015125 ], [ 3.16778409, 10.93040894, 10.31468069 ], [ 10.12765223, 6.33432997, 8.98094349 ], [ 9.92013915, 4.69654308, 6.19210728 ], [ 8.4661041, 6.62525619, 1.34348945 ], [ 6.21199223, 9.81248632, 1.21606157 ], [ 6.22134954, 5.73997922, 2.82490644 ], [ 5.3897658, 8.30467068, 3.75883341 ], [ 2.04406527, 8.9264709, 5.17136729 ], [ 9.43017118, 0.56306419, 9.86991219 ], [ 6.58706903, 6.15198334, 11.16061341 ], [ 4.42999942, 8.9349539, 6.53764704 ], [ 11.21003461, 10.5567762, 8.19011623 ], [ 4.80458112, 4.44281948, 9.58545163 ], [ 2.07139963, 1.21064887, 3.92170794 ], [ 1.619991, 2.62699051, 7.6923055 ], [ 0.38338057, 6.36892895, 0.48245829 ], [ 3.51861531, 0.01498412, 1.35771166 ], [ 5.96296553, 0.91998754, 2.70659783 ], [ 4.43289468, 1.84123798, 5.01498391 ], [ 6.80538948, 7.00051902, 8.40650862 ], [ 6.44950914, 0.72693607, 10.07593079 ], [ 3.78494417, 6.44179666, 4.94951678 ], [ 0.42436556, 0.92543513, 6.30846211 ], [ 1.86030324, 7.34407271, 2.9746106 ], [ 8.71096822, 4.47658891, 2.88982295 ], [ 10.71095667, 3.00860491, 9.71826944 ], [ 2.78135247, 2.47005187, 1.68632303 ], [ 7.80517287, 3.07956405, 11.29051872 ], [ 0.11869937, 1.9995049, 1.15177135 ], [ 4.01094209, 10.59696019, 4.03382937 ], [ 7.92697404, 2.13999916, 5.28882471 ], [ 5.45711239, 8.31998223, 10.65104702 ], [ 6.75858903, 2.59484778, 8.20486686 ], [ 4.10689195, 3.32903329, 7.01894348 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2613" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1007094450263521763755390
10070944502635217637553908791171265784321114475386162272649153037044933257466678732100648563887808576704791405437003971887460796172082698775624851442665318
2025-04-16T18:47:34
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.245512
[ [ 1.03739749, -0.95556545, -0.05068408 ], [ 1.09680474, 0.03548537, -1.14632176 ], [ -0.64654979, 0.33194525, -0.1059463 ], [ -0.06652408, -0.41849145, -0.30466107 ], [ 0.34061557, 0.88469917, 0.81792246 ], [ 0.73683742, 0.56624902, -1.82992035 ], [ -1.218534, -1.0510009, -0.05148981 ], [ -0.08016816, 0.23606277, -0.58886601 ], [ -0.34142993, 0.36611328, 0.65275497 ], [ -0.24549584, -0.60956591, 1.26886128 ], [ 0.86849608, -0.70834374, 0.79749174 ], [ 1.67608591, -0.06437744, -0.41068536 ], [ -0.46769405, 0.08011603, -0.03044443 ], [ -0.39635803, 1.34291416, -0.46973507 ], [ -0.80387265, -0.41588088, -0.59557004 ], [ 0.36784669, -0.97950996, 0.74241821 ], [ -0.48624706, 0.2832483, 0.162974 ], [ -1.67504359, -1.41648928, -0.41729717 ], [ 0.35017497, 0.17992723, 0.56147989 ], [ 0.12845074, 0.47159536, 0.23236671 ], [ 0.1890974, -1.09801785, -0.15541127 ], [ 0.19303447, 1.14738167, -1.34790172 ], [ 0.48973456, -1.71878097, -0.75513785 ], [ -0.81032269, -0.52705258, -0.23609619 ], [ 0.32212971, 0.8407035, -0.74908171 ], [ -0.38746693, -0.1483686, 0.02725444 ], [ 0.67247605, 0.23143462, 0.8395001 ], [ 0.77911108, -0.63753535, 0.23161249 ], [ 0.54856956, 0.72265566, -0.40112621 ], [ 0.58177515, -0.50863129, 0.55954296 ], [ -0.13380705, 0.3283092, 0.26086628 ], [ -0.6773976, 1.35113612, -1.1707547 ], [ 0.21744857, 0.37981093, -0.56169645 ], [ -1.35282657, -0.44147465, -0.0029763 ], [ 0.83186925, -0.10310112, 0.51469364 ], [ -0.3617652, 0.70324149, -0.11439069 ], [ -0.41293256, 0.02914666, 1.00646477 ], [ 0.07687864, 1.17835354, -0.14800408 ], [ -0.59283425, -0.3319852, -0.42404755 ], [ -0.43798605, 0.18839641, -0.15422729 ], [ 0.05927691, 0.41164542, 0.71763432 ], [ 0.16615006, 0.70345682, 0.02825238 ], [ 0.80540986, 0.49335967, 0.1001909 ], [ -0.58457787, 0.57941635, -0.2027184 ], [ 0.65244546, 0.20023426, -0.68749901 ], [ 0.46321827, -0.58176751, 0.13410894 ], [ 0.05684857, 0.47680586, -0.09730994 ], [ 0.15333588, -0.06124406, -0.03372627 ], [ 0.79680436, 0.57063484, -0.02218713 ], [ 0.10835873, -0.70476657, -0.29855146 ], [ -0.63034802, -0.15294669, 0.33280813 ], [ 0.82292026, 0.49991038, 0.72511955 ], [ 0.37136733, 0.27124964, -0.38852808 ], [ -0.30166853, -0.03973235, 0.04396909 ], [ 0.01683125, 0.04411091, -0.08151255 ], [ 0.85264067, 0.04758827, -0.45717323 ], [ -0.95713236, 0.4730416, 1.42749965 ], [ 0.04071415, 0.11700443, 0.45394494 ], [ -0.04369323, -0.01988602, 0.43080269 ], [ -0.47253513, -0.3894268, -0.55841991 ], [ 0.00175527, 0.65836138, -0.55530312 ], [ -0.54035008, -0.315957, 0.24711996 ], [ -0.37291514, -0.70109682, 0.19868342 ], [ -0.00758919, 0.21002911, -0.13098049 ], [ -0.44034066, -1.10835729, 0.14512014 ], [ -0.2397813, -0.66130785, 0.4722139 ], [ -0.9680863, -0.69246257, -0.53545616 ], [ -0.69544708, 0.29020087, 0.77102911 ], [ -0.08505819, 0.05323983, -0.18553526 ], [ 1.13671886, -0.45277709, -0.09165859 ], [ -0.00080968, 0.00569099, 0.45171513 ], [ 0.84802201, -0.14994524, 0.71449623 ], [ -0.71063671, -0.5823324, 0.22722574 ], [ -1.10163526, 1.02833808, 0.84677799 ], [ 0.07121663, 0.82815465, 0.59503839 ], [ 0.09737612, 1.59109817, 0.33593766 ], [ -0.7714816, 0.10625148, 0.62871897 ], [ -0.60157719, -0.78684806, 0.30944692 ], [ 0.59920611, -0.31353195, 0.23694986 ], [ -0.13640113, 0.6864533, 0.26553804 ], [ 0.01412002, -0.05562894, -0.72547477 ], [ -0.41336848, 0.08981467, 0.04020737 ], [ 0.88125805, -1.32301568, -0.7182012 ], [ -0.17846509, 0.05256928, -0.23469834 ], [ -0.5088818, -0.49386066, 0.47202013 ], [ 0.16126092, -0.45875995, -0.68597109 ], [ 0.14500132, 0.22303004, -0.52375506 ], [ -0.60093898, 0.2099537, 0.29514568 ], [ 0.15751826, 0.29739421, -0.05380965 ], [ 0.40563473, -1.54827554, -0.65231069 ], [ 0.10077398, 0.64491858, 0.28658429 ], [ 0.43403356, 0.34168633, -0.85116843 ], [ 0.17390033, -0.39840532, -0.22853241 ], [ 0.27113687, 0.6603108, 0.5712064 ], [ 0.30198786, -0.37543004, 0.27643852 ], [ 0.33598258, -0.17399955, -0.33520253 ] ]
[ [ 0.04605210605504799, -0.0002600435710964033, 0.0007221323635482175 ], [ -0.0002600435710964033, 0.031616688636179606, 0.008664214993393569 ], [ 0.0007221323635482175, 0.008664214993393569, 0.03818227346836093 ] ]
true
null
null
null
null
null
2.233014
0.949015
null
CO_2329617759250644557785002
2329617759250644557785002409814925610910634163911231245859156116779636531831596376972572010504844531208848558287958603492801369993779675600119213605986275
12807975657754788050711497238130761684801927926292973551809261272496323599492276477712381538705449025280500393365061353565503650667366079743138313888153638
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.19888951, 1.50278566, 8.29836545 ], [ 0.93799824, 10.31203512, 6.43197484 ], [ 2.12122462, 5.5993156, 3.94402818 ], [ 2.30467599, 7.12093833, 0.96956407 ], [ 11.17464427, 4.9767784, 10.07341382 ], [ 9.19496562, 8.45994275, 4.8508126 ], [ 7.65412842, 0.59925644, 8.43901854 ], [ 5.87611081, 2.66683835, 6.4227723 ], [ 9.70955146, 2.30888424, 0.01463415 ], [ 9.66320929, 0.71980933, 5.27343578 ], [ 1.38443207, 10.11283069, 9.70925972 ], [ 5.92229584, 6.4385027, 4.44153505 ], [ 4.50962928, 10.79649036, 6.09769825 ], [ 5.99892031, 2.71073209, 10.28920699 ], [ 5.23742662, 6.44693325, 9.59990576 ], [ 10.88113389, 6.17700046, 6.97924575 ], [ 7.36971409, 4.83860704, 1.22429181 ], [ 4.01405466, 1.13000264, 3.09320709 ], [ 8.35355419, 7.97019072, 8.36678586 ], [ 10.29536426, 5.89858966, 2.05109832 ], [ 2.40837322, 2.14945661, 5.89750326 ], [ 4.2038371, 9.59988639, 0.28524354 ], [ 0.73193059, 2.66235208, 3.06925325 ], [ 9.41206226, 10.32750415, 11.24415174 ], [ 2.75233375, 7.57565882, 6.8195819 ], [ 2.56862066, 1.21042353, 0.02035059 ], [ 2.77586308, 4.27423021, 8.41736596 ], [ 3.57516711, 4.24100755, 0.33794986 ], [ 7.21288002, 7.98582902, 0.47228208 ], [ 7.43930246, 10.88885418, 2.34440794 ], [ 3.49247962, 8.56660413, 3.80845559 ], [ 8.72506263, 3.75844367, 4.82838133 ], [ 0.91294373, 5.26576534, 8.330349 ], [ 7.67838635, 7.28840133, 5.01394522 ], [ 5.98132518, 0.58910403, 6.91186925 ], [ 10.53348265, 10.08447701, 5.46177711 ], [ 3.79017548, 8.37567446, 1.74632059 ], [ 0.37987589, 4.62856793, 2.94502631 ], [ 10.40075412, 2.36507485, 4.28709843 ], [ 3.6479546, 6.24125986, 8.06931716 ], [ 9.68660334, 7.78942864, 6.72283648 ], [ 7.80748647, 9.87633548, 8.13258998 ], [ 1.22613071, 6.31916627, 5.84278187 ], [ 8.57679155, 8.51784741, 10.3690307 ], [ 9.33019911, 1.06888243, 7.33781098 ], [ 1.63078965, 8.8340622, 7.94339826 ], [ 3.62585314, 6.16928424, 11.04085042 ], [ 2.75137335, 0.13937308, 6.70916829 ], [ 10.01650367, 4.32639407, 0.42773497 ], [ 1.98819597, 3.73787464, 4.71730584 ], [ 1.97370763, 4.10263861, 10.32979329 ], [ 3.93045265, 2.21113208, 10.4833606 ], [ 8.71659481, 0.58280899, 1.17410042 ], [ 5.52588776, 3.78508635, 0.76775145 ], [ 8.60573017, 9.30720171, 1.48092699 ], [ 11.2512863, 9.95339875, 11.12407663 ], [ 3.01801796, 5.28388911, 1.96926339 ], [ 2.39043956, 8.62229295, 10.88425291 ], [ 6.69560217, 4.27705387, 5.28140273 ], [ 10.22495699, 7.31441058, 3.59849748 ], [ 8.35946527, 10.41880674, 4.20692531 ], [ 1.14852725, 0.93125376, 9.88983793 ], [ 3.26280639, 10.9112305, 10.23027077 ], [ 9.95774465, 6.20317999, 8.92437017 ], [ 9.87573581, 4.96591336, 5.90571617 ], [ 8.59757459, 6.60229606, 1.14618101 ], [ 6.21560715, 9.76393138, 1.16570715 ], [ 6.33279323, 5.78871805, 2.64434466 ], [ 5.42592543, 8.22665732, 3.88576256 ], [ 1.92053906, 8.94217649, 5.31638419 ], [ 9.36511566, 0.68947626, 9.88705596 ], [ 6.55446836, 6.08674042, 11.06027165 ], [ 4.37368407, 8.8928176, 6.53587827 ], [ 0.15313633, 10.71245568, 8.19438611 ], [ 4.70539871, 4.31529961, 9.48606847 ], [ 1.93474915, 1.13960862, 3.91764698 ], [ 1.5880607, 2.71235188, 7.66659489 ], [ 0.41348613, 6.44392922, 0.46963471 ], [ 3.39220811, 11.27994066, 1.42809219 ], [ 5.90507503, 0.74725256, 2.67891985 ], [ 4.40537486, 1.70640602, 5.11250563 ], [ 6.79936409, 6.86956913, 8.32967863 ], [ 6.51296301, 0.87563405, 10.13162879 ], [ 3.7630804, 6.51737541, 4.89443465 ], [ 0.36136159, 1.09270224, 6.16339967 ], [ 1.83510258, 7.4242703, 3.06228784 ], [ 8.75586587, 4.45067777, 2.93535982 ], [ 10.66669438, 3.03800759, 9.56960998 ], [ 2.8111143, 2.49764, 1.7358352 ], [ 7.80178726, 3.27463751, 11.27896836 ], [ 11.25823381, 1.90232658, 1.30773089 ], [ 3.92274153, 10.55446226, 4.1923827 ], [ 7.96902945, 1.98086009, 5.36050678 ], [ 5.36660401, 8.28163023, 10.47432845 ], [ 6.73442186, 2.71923254, 8.23748973 ], [ 3.96454475, 3.32741769, 6.98760549 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2990" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1007087016990224158160550
10070870169902241581605502426303010248772517257417541115650898092410994820789310294529166878187221637461269763515509925836692790396220178766027491086053104
2025-04-16T17:11:48
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.226967
[ [ -0.28760729, 0.00084992, -0.40954241 ], [ 0.44320409, -0.99232322, -1.05568689 ], [ 0.44100165, 0.94802165, -0.1029125 ], [ 0.32573966, -0.56641831, 0.29589075 ], [ -0.19396312, 0.15292821, -0.48267047 ], [ -0.0289645, -0.34493026, -0.02536927 ], [ 0.48137674, -0.94794428, -0.33583393 ], [ 0.3139014, 1.31397884, 0.12693447 ], [ 0.15365601, -1.0826899, -0.41930267 ], [ -0.9418211, 0.41020109, 0.39345573 ], [ 0.2727466, 0.49698076, 0.96968092 ], [ -0.18835219, 0.39959417, 0.23161567 ], [ -0.66741034, 1.20057597, -0.21448394 ], [ 0.06512488, 0.24764332, -0.67622077 ], [ -0.95874153, -0.09439949, 1.02410052 ], [ 0.23014204, -0.62405446, 0.09668655 ], [ 1.25046095, 0.92334419, -0.0237797 ], [ -0.53239333, 0.04471599, -0.18200561 ], [ 1.39540733, 1.31219893, -0.36422556 ], [ 0.85143509, 0.4319363, 0.4733342 ], [ 0.29586554, 0.236276, 0.83118305 ], [ -0.53969154, -0.92759746, 0.13320231 ], [ 0.18591623, 1.81311894, -0.33849064 ], [ 1.13394169, 2.6386056, -0.38204865 ], [ -2.3241012, -2.03879838, 0.46258615 ], [ 0.60765164, 0.7385627, 0.11120811 ], [ 0.00881042, 0.02139629, -0.06908528 ], [ -2.20015145, 0.57357545, 0.17070169 ], [ -0.48994884, -0.18731806, 0.68285097 ], [ 0.04308838, -0.35638591, 0.28429736 ], [ 0.41166013, -0.98761165, -0.40560701 ], [ -0.98460567, -1.5561547, 1.90954614 ], [ -0.2443769, -0.37461978, 0.30198552 ], [ -0.46349376, 0.33855226, -0.05813376 ], [ 0.2215229, -0.31668346, 0.08515047 ], [ -0.26549242, -1.16925731, -0.47079191 ], [ 0.33827204, -0.1381918, 0.88752561 ], [ 0.13672391, -0.46539287, 0.19769451 ], [ 0.72050681, -0.31227188, 0.06067451 ], [ -0.17647779, 0.20564007, -0.44217162 ], [ -0.03486979, 0.47565468, -0.30150409 ], [ -0.4993492, -0.13459177, 0.38632682 ], [ -0.29253083, -0.85276879, 0.71060283 ], [ -0.63152154, -0.97578601, -0.77514298 ], [ 0.00238773, 0.29964161, -0.67654561 ], [ -0.10530091, 0.45947135, -0.00716874 ], [ 0.13725119, 0.52608282, -0.08001254 ], [ 0.65038316, 0.40391092, 0.0380362 ], [ 0.46746879, 0.27049561, -0.45724797 ], [ -0.12309854, -0.79518118, 0.25414526 ], [ 0.15381398, 0.01007841, -0.17452012 ], [ -1.19347346, -0.81241357, 0.15422073 ], [ -0.72184614, -0.25512173, 0.05679428 ], [ 0.93244329, 0.07258557, 0.22284252 ], [ -0.54827018, -0.57152304, 0.40970326 ], [ -0.15238657, -0.18248008, -0.33315707 ], [ 0.08365795, -0.47340271, 0.12247645 ], [ -0.20831551, -0.03889577, -0.92415311 ], [ 0.04735565, -0.30092637, -0.57250761 ], [ 0.02342736, 0.04547808, -0.24500715 ], [ 0.08881642, 0.0660118, 0.38734456 ], [ 0.73870794, -0.74586147, 0.92102024 ], [ 0.10581985, 0.20673596, 0.26708229 ], [ 0.45485859, -0.06717136, -0.05830278 ], [ 0.8951625, 0.67533559, 0.02722625 ], [ -0.90566508, -0.05516736, -0.22660953 ], [ -0.06077499, -0.19342083, -0.77668554 ], [ -0.03496443, -0.02263637, -0.07113307 ], [ -0.63439398, -0.78206305, 0.20821613 ], [ 0.76618325, 0.49244964, 0.58461082 ], [ -0.15111174, 0.07266954, 0.49950434 ], [ 0.72968833, -0.27867792, 1.02628645 ], [ 1.29170551, 0.72339739, 0.36988484 ], [ -0.21403865, 0.47651308, -0.15875098 ], [ -0.33900835, -0.21169639, 0.18418043 ], [ -0.1804878, 0.0766708, -0.08012295 ], [ 0.42360105, 0.08531839, -0.52735728 ], [ 0.594425, 0.00735358, -0.12798111 ], [ -0.23437228, 0.70721833, -0.64169174 ], [ 1.09356016, 0.00634511, 0.0821778 ], [ -0.06969365, 0.57149598, 0.50035019 ], [ -1.04491644, -0.1275543, -0.07608422 ], [ 0.06591267, 0.62000459, -0.21030098 ], [ 0.05764466, 0.36056399, -0.30158663 ], [ -0.44996016, 0.42366736, -0.3780054 ], [ 0.1343642, -0.12158725, -0.22379288 ], [ -0.1350415, 0.3607587, -1.1943165 ], [ -0.70625993, 0.05880215, 0.07386023 ], [ 0.04107365, -0.53241624, 0.09370583 ], [ -0.21967709, -0.07273323, -0.00349641 ], [ -0.19503487, 0.11559588, -0.04752822 ], [ -0.29876259, -0.81320526, -1.29809006 ], [ 0.59936828, 0.76301662, -0.16352586 ], [ 0.83287053, -0.44628282, -0.37848176 ], [ 0.59514369, -0.6224236, 0.23810254 ], [ -0.43373794, -0.03353695, 0.51713511 ] ]
[ [ 0.04422686628308089, -0.006989481830291853, -0.0048652036353569045 ], [ -0.006989481830291853, 0.04406703388590602, 0.00285140078858402 ], [ -0.0048652036353569045, 0.00285140078858402, 0.03615705050113287 ] ]
true
null
null
null
null
null
3.126041
0.904122
null
CO_1257377395317651458848053
12573773953176514588480538044699813089126547451051479234802682191849349536966339778804462682111050746063593799815152578409930249477197161997281688818723639
7674934370528461617759736813477764456993840750454034028421461919947417552689602237143739226200330475911617184338701640221232916593446254842587562571980301
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.21543394, 1.47019994, 8.52762175 ], [ 0.95271238, 10.33249097, 6.56613757 ], [ 1.84038351, 5.57500057, 3.90141524 ], [ 2.25307023, 7.11792173, 0.96925987 ], [ 11.11874154, 5.15278773, 10.20472898 ], [ 9.20430299, 8.59334221, 4.77670351 ], [ 7.55002197, 0.48217947, 8.31163383 ], [ 5.87715686, 2.49611811, 6.2726775 ], [ 9.77115385, 2.41021858, 0.13343945 ], [ 9.65911048, 0.76011953, 5.44791382 ], [ 1.52326495, 9.91348463, 9.70485695 ], [ 5.92761166, 6.62855049, 4.38353625 ], [ 4.52559704, 10.65473162, 6.12239939 ], [ 6.11816644, 2.55096174, 10.28234502 ], [ 5.23837909, 6.44071502, 9.47741043 ], [ 10.8948695, 6.0115616, 6.98582686 ], [ 7.13304078, 4.88186032, 1.20815479 ], [ 3.96719994, 1.05030536, 3.03974611 ], [ 8.43366397, 7.89199416, 8.33288784 ], [ 10.09907174, 5.92958731, 2.0492686 ], [ 2.40378328, 2.10892662, 5.94616346 ], [ 4.28114611, 9.74200734, 0.26026777 ], [ 0.66303457, 2.48720866, 3.17288273 ], [ 9.56737602, 10.2862366, 11.15244684 ], [ 2.94452599, 7.62350952, 6.65581369 ], [ 2.53604696, 1.25260016, 0.02984759 ], [ 2.84787597, 4.23162056, 8.56194145 ], [ 3.74310878, 4.17887108, 0.4845069 ], [ 7.24600978, 8.17197943, 0.33962958 ], [ 7.51658099, 11.06846598, 2.24023045 ], [ 3.41660664, 8.65745376, 3.72682844 ], [ 8.57538906, 3.85884151, 4.73023705 ], [ 0.99577623, 5.42600247, 8.4659976 ], [ 7.69154608, 7.34028875, 5.00375995 ], [ 6.00076725, 0.41114556, 6.91317306 ], [ 10.50133006, 10.264174, 5.55602549 ], [ 3.63251322, 8.50485796, 1.70912533 ], [ 0.19530526, 4.7345714, 3.03524771 ], [ 10.17175477, 2.29278336, 4.17210144 ], [ 3.66894271, 6.2164699, 8.07480814 ], [ 9.77374198, 7.66345536, 6.71815681 ], [ 8.05782616, 9.85136946, 7.8318066 ], [ 1.14211835, 6.45559616, 5.75080518 ], [ 8.56726464, 8.77984792, 10.25192812 ], [ 9.33945468, 1.11190243, 7.44386317 ], [ 1.8669811, 8.77292024, 7.95845999 ], [ 3.57751583, 6.08354447, 11.06041814 ], [ 2.76125611, 0.03869574, 6.74200053 ], [ 9.93670466, 4.42727126, 0.55145718 ], [ 1.96236629, 3.68468523, 4.67364255 ], [ 2.19110869, 3.75562646, 10.45876743 ], [ 4.23990722, 2.13447657, 10.76828295 ], [ 8.98712614, 0.71460521, 1.18665028 ], [ 5.59118608, 3.68674472, 0.85328458 ], [ 8.6319966, 9.49391215, 1.34962213 ], [ 0.09624646, 9.84138325, 11.15548067 ], [ 2.84018173, 5.33389933, 2.03855322 ], [ 2.48395561, 8.62057381, 10.94827224 ], [ 6.68718171, 4.28266121, 5.46572705 ], [ 10.07698183, 7.40887865, 3.53759877 ], [ 8.40986681, 10.49388009, 3.98728542 ], [ 1.14323272, 0.92943242, 9.93596189 ], [ 3.25730748, 10.91371938, 10.21274668 ], [ 9.86692108, 6.26471532, 8.99410843 ], [ 9.71372617, 4.63432209, 6.13314592 ], [ 8.46869562, 6.74223256, 1.22415483 ], [ 6.17713438, 9.76788154, 1.27686353 ], [ 6.11656297, 5.73190307, 2.68565232 ], [ 5.44634887, 8.40095442, 3.76139309 ], [ 1.95913941, 8.96884138, 5.26702688 ], [ 9.65227525, 0.76247925, 9.97561056 ], [ 6.53064843, 6.17339936, 11.03488666 ], [ 4.48266891, 8.73696942, 6.46969919 ], [ 0.10410033, 10.57991194, 8.34557014 ], [ 4.90173009, 4.37725254, 9.56816331 ], [ 1.89584982, 1.18113335, 4.03402005 ], [ 1.5366677, 2.77564045, 7.80610268 ], [ 0.24989376, 6.42000948, 0.49149576 ], [ 3.29657548, 11.19446373, 1.49554041 ], [ 5.82520464, 0.87787673, 2.49166344 ], [ 4.42799103, 1.60085244, 5.02612698 ], [ 6.85532199, 6.86741232, 8.33134022 ], [ 6.70664066, 0.57336332, 10.10053189 ], [ 3.72835113, 6.63502227, 4.8450846 ], [ 0.40479829, 1.03530991, 6.37616457 ], [ 1.74899697, 7.45216388, 2.99634645 ], [ 8.6281884, 4.59549414, 2.93235228 ], [ 10.79228449, 3.16551727, 9.74943737 ], [ 2.95313668, 2.53733694, 1.78261571 ], [ 7.84303113, 3.14096092, 11.25669514 ], [ 0.19864011, 1.99864692, 1.31432616 ], [ 4.00763499, 10.61060573, 4.24345156 ], [ 7.78837511, 1.8772697, 5.32904938 ], [ 5.3549766, 8.39494817, 10.50044273 ], [ 6.55947342, 2.53436384, 8.22774133 ], [ 3.96535832, 3.23093863, 6.93737502 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1839" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1007122617663898029226759
10071226176638980292267594196411354214139795945477409759714217493946782228950472053957205553865686995653058304578860512006922604996370923822885799171701268
2025-04-16T18:59:53
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.515675
[ [ -1.11711609, 0.67892355, -2.25292505 ], [ -0.48162557, -0.91683034, 0.95879308 ], [ 0.58444782, 0.61299653, -2.7660641 ], [ -0.35978048, 0.19419037, 0.34467984 ], [ 0.27364253, -0.35222556, -0.17548769 ], [ -0.90123338, -0.8123267, 0.37644448 ], [ 0.0301158, -0.33771034, 0.44864067 ], [ -0.17003335, -0.53810441, 1.0725665 ], [ 0.62749766, 0.0785764, 0.0704261 ], [ 0.12687274, -0.10911964, -0.5966998 ], [ 0.18304151, 1.10398004, 0.73016021 ], [ 1.16973586, 0.77369626, 0.82234605 ], [ 0.13226591, 0.07970713, 0.18178164 ], [ -0.37427941, 2.02756492, 0.06890497 ], [ 0.03380361, -0.46691248, 0.14063212 ], [ -0.58358422, 0.55888775, 0.87694111 ], [ 0.72796377, 0.0969996, 0.20258118 ], [ 0.66531049, 0.5674006, 0.05614255 ], [ 0.6194365, 0.7498973, 1.02046634 ], [ 0.68005247, -0.44081998, -0.80852185 ], [ -0.57330019, -0.7134625, 0.68965502 ], [ -0.10962424, -0.14222654, -0.61014745 ], [ -0.66328767, 0.47159531, -0.78695486 ], [ 0.59893999, 0.3993619, -0.02454081 ], [ 0.51294497, -0.42415286, 0.011906 ], [ 0.32267768, -0.45698003, -0.98589065 ], [ -0.37597465, 0.87220867, 0.35960121 ], [ 0.04183886, 0.26379889, -0.73971797 ], [ 0.2339361, 0.1254291, -0.0197726 ], [ -0.3095572, -0.06982207, -0.10811397 ], [ -0.4120133, 0.58768066, -0.32729974 ], [ 0.54546358, 2.27360899, -0.21015827 ], [ 1.47121726, -0.26678621, -1.6812095 ], [ 0.86839859, 0.19269067, -0.05503676 ], [ -0.37180706, -0.42526378, 0.16172005 ], [ 0.22959246, -0.12450331, -0.05024035 ], [ -0.29910359, 0.42625576, -1.12528004 ], [ 0.39718517, 0.04161608, 0.43572708 ], [ -0.08028615, -0.15607757, 0.25002654 ], [ -0.43847157, 0.52424491, -0.16599745 ], [ 0.83936314, -0.34595534, -1.26833125 ], [ -0.56709485, 1.27959958, -0.18570648 ], [ 0.26227597, -0.23058231, 0.03680896 ], [ -0.79898954, -0.39791289, 0.24861518 ], [ -0.40653047, 0.13285332, 0.13409155 ], [ -0.3028859, 0.51140065, 0.92849236 ], [ -0.7642034, 0.22065901, 0.85354102 ], [ -0.33006165, -0.01990186, -0.5015481 ], [ -0.47159188, 0.0463684, -0.00288405 ], [ 0.00596323, -0.20627055, 0.06590997 ], [ 1.36689837, -0.34190393, 0.27358714 ], [ -1.01050912, -0.23583039, 0.68853951 ], [ 0.24050676, -0.22397246, -0.32725574 ], [ -1.14196904, -0.57394945, 0.48501021 ], [ -0.32298217, -0.29161858, 0.13442523 ], [ 0.47426749, -0.13791357, -0.12832406 ], [ -0.34039523, 0.422559, -0.55041867 ], [ 1.02126934, -1.56757551, 0.88884464 ], [ 0.145852, 0.86432438, -0.16052919 ], [ -0.60563586, 0.08583397, 0.51843551 ], [ -0.24926776, -0.42229242, 1.02746772 ], [ 0.46369318, -0.55308337, 1.45228215 ], [ 0.14566789, -0.2684316, -0.17782652 ], [ -0.94896422, 0.50846041, -0.3666887 ], [ 0.3559218, -0.18939498, -0.00242617 ], [ 0.76341107, -0.12476223, 0.5045619 ], [ 0.54650507, 0.31152401, 0.65947722 ], [ -0.07059295, 0.10675688, -0.70052699 ], [ -0.05519377, -0.83375511, 0.43606772 ], [ 0.12236913, -0.4234449, -0.05776885 ], [ 0.71253895, 0.69820453, -0.44489729 ], [ -1.18396741, 0.18754976, -1.48209714 ], [ -0.34041242, 0.50785893, 0.0243073 ], [ 0.10331807, 0.73037899, -0.63837404 ], [ -0.45973404, 0.13970136, -0.52973021 ], [ -0.65883929, 0.30953833, -0.52846261 ], [ 0.44845608, 0.47535625, -0.34142966 ], [ -0.20750717, 0.43206041, 0.68008055 ], [ -0.42938196, 0.55877589, 0.87298067 ], [ 0.66660498, -0.03684027, -0.48567649 ], [ 0.52324094, -0.34390122, -0.62492506 ], [ -0.76476619, -0.35435061, 0.09820325 ], [ 0.03364681, -1.63436604, -0.50972154 ], [ -0.87292872, 0.29295899, 0.20388491 ], [ 0.34988874, -0.10141479, -0.17894985 ], [ 0.38344496, -0.75998394, 0.36871363 ], [ 0.20409603, -0.32957605, 0.40447186 ], [ -0.69056051, -1.20002678, 1.36928302 ], [ -0.05521694, -0.29287845, 0.22569374 ], [ -0.32450092, 0.3767147, -0.03103735 ], [ 0.18925643, -0.49172548, 0.18582124 ], [ -0.16647081, -0.40149925, 0.22340839 ], [ -0.14340291, -2.15311165, 0.46406049 ], [ 0.14413541, -0.90038904, -0.06966029 ], [ 0.1662295, -0.1889098, -0.28712689 ], [ 0.6480482, 0.45673957, 0.347886 ] ]
[ [ 0.04635298371344204, -0.0034850609586425945, 0.0006807042281364939 ], [ -0.0034850609586425945, 0.03562375991449744, 0.007399660971260629 ], [ 0.0006807042281364939, 0.007399660971260629, 0.03182176895986823 ] ]
true
null
null
null
null
null
2.892828
0.961098
null
CO_1770537800077559612069333
1770537800077559612069333525749980082268869995703030766360643292808551522083589263139051868139991085723225085856527995913271503135352556328836799205142391
8233611673934576599787191901705985981376252760516268985790338999094313229842518891948220880346182989561472439206519406352389541222934574493420257445709938
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.26364016, 1.43578031, 8.51765265 ], [ 1.09110749, 10.46084935, 6.34250572 ], [ 1.80938439, 5.6338867, 4.27481244 ], [ 2.3264813, 7.0215691, 1.01399653 ], [ 11.27550412, 5.06490282, 10.25971231 ], [ 9.30975267, 8.59179913, 4.72756838 ], [ 7.68334711, 0.40459006, 8.18716409 ], [ 5.88441118, 2.62621591, 6.25238072 ], [ 9.70282103, 2.40074821, 11.29574697 ], [ 9.71834466, 0.79603035, 5.26283189 ], [ 1.33089223, 9.89498642, 9.66655219 ], [ 5.89018098, 6.44196479, 4.32965109 ], [ 4.60020689, 10.7259068, 5.97671824 ], [ 6.0726894, 2.52852742, 10.17360296 ], [ 5.196507, 6.47151475, 9.62901534 ], [ 10.87712289, 5.91508843, 7.09822609 ], [ 7.28118939, 4.84435441, 1.22149046 ], [ 3.87792432, 0.90404392, 3.03960721 ], [ 8.474265, 7.81191893, 8.35566069 ], [ 10.15381318, 5.99235381, 2.08845718 ], [ 2.50067916, 2.14264064, 6.01894336 ], [ 4.08280113, 9.68852223, 0.19714371 ], [ 0.86524779, 2.67116341, 3.10449631 ], [ 9.25548389, 10.38984897, 11.06756902 ], [ 2.95449872, 7.63266278, 6.79044524 ], [ 2.40337542, 1.37221099, 0.05716495 ], [ 2.91508378, 4.10427165, 8.68143989 ], [ 3.70053924, 4.18576409, 0.66823777 ], [ 7.10738094, 8.20398145, 0.44991313 ], [ 7.43271738, 11.16657989, 2.25672412 ], [ 3.53876345, 8.42133413, 3.74490723 ], [ 8.40154458, 3.97651226, 4.71407862 ], [ 0.96534087, 5.26210623, 8.51569819 ], [ 7.57690937, 7.47994677, 4.84326383 ], [ 6.2656721, 0.41767229, 6.64437708 ], [ 10.57211177, 10.18138795, 5.39561061 ], [ 3.60047948, 8.48742632, 1.74856543 ], [ 0.30514186, 4.7817489, 3.09438083 ], [ 10.50712116, 2.16805634, 4.02942716 ], [ 3.7002875, 6.19647822, 8.1236683 ], [ 9.68836305, 7.65626812, 6.71607059 ], [ 8.11407172, 9.74170257, 7.98928589 ], [ 1.18177268, 6.5039184, 5.99263014 ], [ 8.4596833, 8.65706199, 10.30462288 ], [ 9.3554273, 1.07139793, 7.23388693 ], [ 1.87763519, 8.83739898, 7.849548 ], [ 3.70313495, 6.11126493, 11.12329919 ], [ 2.94753002, 0.11087053, 6.81107805 ], [ 10.06362305, 4.41113753, 0.46250457 ], [ 1.95143464, 3.71962308, 4.83319378 ], [ 1.89618937, 3.99188352, 10.59330607 ], [ 4.03907892, 2.19519922, 10.54606876 ], [ 8.72480828, 0.84548588, 1.12451834 ], [ 5.66788906, 3.77193728, 0.69417452 ], [ 8.4568124, 9.54888098, 1.40386712 ], [ 11.05772149, 9.86764424, 10.93362495 ], [ 3.04277088, 5.22486509, 2.25228305 ], [ 2.18325719, 8.61666194, 10.91444334 ], [ 6.55009765, 4.35362034, 5.50193063 ], [ 10.29002623, 7.49904386, 3.46500218 ], [ 8.580584, 10.81910845, 3.88929579 ], [ 0.93000298, 0.91578269, 10.05273433 ], [ 3.00926577, 10.93587171, 10.2293311 ], [ 10.09409603, 6.30133583, 8.99241851 ], [ 9.6978111, 4.74709384, 6.02269277 ], [ 8.41015991, 6.74849203, 1.32648255 ], [ 5.99352019, 9.93371014, 0.99592012 ], [ 6.31649352, 5.17135653, 2.97004467 ], [ 5.4633705, 8.05506674, 3.33835615 ], [ 2.21283016, 9.10942219, 5.27532091 ], [ 9.3890022, 0.7331953, 9.87813983 ], [ 6.51149515, 6.25998262, 0.03850597 ], [ 4.61878962, 8.76131187, 6.4223675 ], [ 0.1451064, 10.61485216, 8.15853443 ], [ 4.85380802, 4.37323259, 9.61847263 ], [ 2.08072952, 1.21708553, 4.08383008 ], [ 1.66174583, 2.55351191, 7.97141636 ], [ 0.44693878, 6.34227652, 0.49603415 ], [ 3.36279376, 11.3126791, 1.29989571 ], [ 5.83932432, 0.97447441, 2.80446861 ], [ 4.38333209, 1.64378645, 5.16904224 ], [ 6.84983339, 6.83204055, 8.46745322 ], [ 6.77019865, 0.74963256, 9.99704199 ], [ 3.80260943, 6.54265606, 4.87051503 ], [ 0.42464325, 1.10803498, 6.26844501 ], [ 1.80435916, 7.39317385, 3.05777993 ], [ 8.81354371, 4.5839713, 2.79260498 ], [ 10.62947125, 3.23804124, 9.4133587 ], [ 2.9143554, 2.52568891, 1.80072974 ], [ 7.86300388, 3.16707577, 11.13865175 ], [ 0.22641394, 2.1948403, 1.21899275 ], [ 4.17219922, 10.46026293, 4.0235222 ], [ 7.94082464, 2.21770141, 5.16192989 ], [ 5.27921023, 8.43823023, 10.40460719 ], [ 6.57431366, 2.56624803, 8.15369648 ], [ 3.93025473, 3.25416433, 7.02433136 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2793" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1007148417092038611287865
10071484170920386112878652883120625790037772257631146841461758478247885522738930247451413936708332355937156857471239501039055632826226980230729028969591149
2025-04-16T21:56:50
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.177265
[ [ -0.09408016, -0.28455857, 0.61383175 ], [ 0.85063696, 0.42508208, 0.23208282 ], [ -0.3258531, -0.31453306, 1.89379447 ], [ -1.56800263, -1.46217782, -0.16171534 ], [ -1.50379068, 0.88503001, -0.69953661 ], [ -2.09734034, 0.56883138, 0.94327865 ], [ 0.48587058, 0.16104854, -0.59303401 ], [ 1.40075744, 0.12117176, 0.21746673 ], [ -0.6000599, -0.05939531, 0.51525869 ], [ 0.41737148, 0.38365999, 0.36392379 ], [ -1.02336655, -0.02714604, -0.65972835 ], [ -0.48514594, 0.52268576, 0.67182392 ], [ 1.09327269, 0.22237476, -0.34983252 ], [ -0.77881608, -0.26612286, 0.1065068 ], [ 0.69439765, 0.23565569, -0.82489262 ], [ -0.20883763, 0.67851651, 0.28119552 ], [ -0.10537946, -0.33024739, 0.67042643 ], [ -0.09162086, -0.61160218, -0.1853967 ], [ 0.1200862, -0.36940896, 0.31458756 ], [ 0.07356592, 0.12686706, -0.70175303 ], [ -1.1831104, -0.12793337, -0.32758048 ], [ 0.92793761, 0.89390702, 0.46221649 ], [ 0.46157544, -0.92311008, -0.33152649 ], [ -0.45505649, -0.01373187, -0.02145657 ], [ 0.72486638, -0.14157845, -1.52484896 ], [ 0.4389581, 0.39239483, -0.80566658 ], [ 0.33040624, -1.02643446, -0.90088399 ], [ -0.18375467, -0.12927414, 0.76455908 ], [ 0.70528301, 2.19240749, 0.86563716 ], [ 0.18994789, -0.86192139, -1.27653281 ], [ -0.99778236, -0.39269049, -0.17824068 ], [ 1.09757577, -0.82255447, 0.04510656 ], [ -0.00496413, -0.64766047, 0.67419366 ], [ 0.18931837, 0.1547604, -0.23862706 ], [ -0.82442354, -0.43154312, 0.19062934 ], [ -0.38579938, -0.05756077, -0.2253825 ], [ 0.93277323, 0.5192885, 1.04838829 ], [ 0.62247121, 0.2418763, -0.17166268 ], [ -0.39086638, -0.54043667, 0.88909211 ], [ 0.77873753, 0.24517541, 0.9351475 ], [ 0.17326638, -0.21366462, 0.09295871 ], [ -0.23874448, -0.04898591, -0.33188858 ], [ 0.08782911, 0.08088008, 0.47591107 ], [ -0.17396659, 0.20709408, -0.55231696 ], [ 0.12493082, -0.27627564, -0.85682417 ], [ 0.3052187, -0.3037089, 0.51964517 ], [ -0.27278435, -0.4498471, 0.25781079 ], [ -0.01712491, 0.07154025, 0.43997527 ], [ 0.31040408, -0.06476621, -0.36767268 ], [ -0.0356812, 1.40529631, -0.58789257 ], [ -0.16049339, 0.65045476, -0.2148234 ], [ -0.7879791, 0.01598235, 0.24267881 ], [ 0.81672325, -0.41518506, 0.2231649 ], [ 0.33377237, 0.73247498, 0.38585257 ], [ 0.55685183, 0.36945097, -0.42429829 ], [ 0.4622005, -0.12725549, 0.29872691 ], [ 0.7945876, -0.67038822, -1.20778231 ], [ -0.54738209, 1.06057274, -1.21984625 ], [ -1.55033358, 0.93061265, 0.64425717 ], [ 1.06661631, -1.03363806, -1.04323508 ], [ 0.54815865, 0.48425766, 1.00942934 ], [ 0.01950623, 0.63427816, -0.26458518 ], [ 1.21592019, -0.08649265, 0.27757134 ], [ -0.05029758, -0.42393829, -0.24574334 ], [ -0.67187959, 0.20196809, 0.35793712 ], [ 0.15929734, 0.00302825, 0.43750277 ], [ -1.09151534, -0.02111474, -0.52328853 ], [ 0.09314248, 0.16146626, -0.61828114 ], [ 0.83437624, -0.33070783, -0.13300414 ], [ 0.46907176, -1.23628805, -0.34917845 ], [ -0.53265864, 0.04805464, 0.53068977 ], [ -1.46348951, -0.52283432, -1.477005 ], [ -0.7538076, -0.18345707, 0.08398887 ], [ 0.08083362, -0.16225439, 0.21146805 ], [ -0.45588777, -0.05223316, 0.23601468 ], [ -0.44632647, 0.38412091, -0.60159619 ], [ 0.14044231, 0.37280097, 0.34141887 ], [ 0.65239283, 0.19185842, 0.451075 ], [ -0.10896434, -0.55894913, -0.55661789 ], [ -0.42430557, 0.51965408, 0.10924433 ], [ 0.29264321, -0.02047938, 0.18725453 ], [ 0.33026384, -0.04342563, 0.38850841 ], [ 0.40454528, 0.21069392, -0.38650033 ], [ 0.22989236, 0.17861139, -0.14934447 ], [ -1.09108339, 0.5604384, 0.18896627 ], [ -0.14151439, 0.5442229, 0.00490019 ], [ -0.12385832, -0.1846491, 0.14917528 ], [ 0.11849089, -0.50514629, -0.71303614 ], [ 0.23620703, 0.67492509, 0.94700829 ], [ 0.20261693, -0.929855, -0.61148775 ], [ 0.35422416, 0.37070661, 0.95185493 ], [ -0.07964688, 0.10094466, 0.18258407 ], [ 0.62626026, -0.74716744, -0.19081769 ], [ -0.16162663, -0.49562886, -0.13365537 ], [ 0.0875549, -0.65513134, -0.03927005 ], [ -0.08195728, 0.45842201, 0.70090874 ] ]
[ [ 0.027046767907749514, 0.0008599993983884253, 0.002546956170139616 ], [ 0.0008599993983884253, 0.028542731460633734, 0.001680790535225366 ], [ 0.002546956170139616, 0.001680790535225366, 0.025792213039138114 ] ]
true
null
null
null
null
null
2.460366
0.956896
null
CO_4772821979743554353221520
4772821979743554353221520218362710365272802990029243732811649229169626777630099420745272984094447636770255764616407126924615780574147806404626948645036686
4119115364313225055323936374163833513532267416708401100068356315144878190968894674536651819428629963777422655388050960772712711271137582032103922418379202
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.24297109, 1.53270066, 8.49199496 ], [ 0.86900252, 10.37363287, 6.41084104 ], [ 2.03596453, 5.58177484, 3.94749117 ], [ 2.39129959, 7.05034322, 1.11859435 ], [ 11.18253394, 5.21575228, 10.2838932 ], [ 9.28646976, 8.50929394, 4.75569999 ], [ 7.50174177, 0.51141991, 8.11481131 ], [ 5.77682247, 2.59773772, 6.17274871 ], [ 9.76656108, 2.42486814, 0.0523031 ], [ 9.55293967, 0.73166219, 5.33013906 ], [ 1.32438805, 9.98540722, 9.81178661 ], [ 6.04818732, 6.30850449, 4.40128569 ], [ 4.33998239, 10.56028327, 6.10303379 ], [ 6.26726356, 2.70112362, 10.0867513 ], [ 5.2065366, 6.45849857, 9.64306591 ], [ 10.92140942, 5.96062711, 7.03046246 ], [ 7.41059304, 4.88498298, 1.15206003 ], [ 3.93229461, 1.06632082, 2.98099355 ], [ 8.39525985, 7.96936956, 8.3581771 ], [ 10.22190175, 6.00694084, 2.13151208 ], [ 2.49163172, 2.1239581, 5.91217152 ], [ 4.12553359, 9.52039078, 0.24065508 ], [ 0.52465622, 2.72837266, 3.22192484 ], [ 9.23544974, 10.46160208, 11.08297607 ], [ 2.68121397, 7.64654635, 6.99611477 ], [ 2.84967442, 1.18344787, 11.15307971 ], [ 2.83893299, 4.23938448, 8.5603356 ], [ 3.80849978, 4.14829658, 0.46148446 ], [ 7.19785987, 8.05186331, 0.47759021 ], [ 7.39669598, 11.0369926, 2.35862483 ], [ 3.55744248, 8.53497814, 3.83006377 ], [ 8.60432451, 3.88464581, 4.73468934 ], [ 1.03250947, 5.37492432, 8.46539011 ], [ 7.76706887, 7.14098858, 4.84658407 ], [ 5.98925178, 0.45580155, 6.68250736 ], [ 10.44762413, 10.11031949, 5.51471127 ], [ 3.76488033, 8.29918639, 1.80916538 ], [ 0.12222025, 4.75092142, 3.1793238 ], [ 10.1019184, 2.26391499, 4.03685912 ], [ 3.51392635, 6.18412052, 8.10135883 ], [ 9.69972862, 7.64064501, 6.67887647 ], [ 8.09892581, 9.91644651, 8.00954551 ], [ 1.15184533, 6.50896118, 5.89356851 ], [ 8.40304982, 8.64437753, 10.31440436 ], [ 9.36243169, 1.20255867, 7.38852364 ], [ 1.45545827, 8.81910572, 7.98928226 ], [ 3.73041255, 6.14861461, 11.15421119 ], [ 2.75062854, 0.17661388, 6.6680453 ], [ 9.88102762, 4.65032157, 0.51616801 ], [ 1.77812683, 3.62966247, 4.80862327 ], [ 2.42447116, 3.52187312, 10.41238821 ], [ 4.51456998, 1.8248465, 10.34032456 ], [ 8.52588844, 0.79430532, 1.00965233 ], [ 5.67566533, 3.62931148, 0.66830235 ], [ 8.55925295, 9.48592651, 1.38731068 ], [ 11.00543606, 9.77186716, 10.88069498 ], [ 2.80599017, 5.16055142, 2.15305952 ], [ 2.33044563, 8.51824281, 11.12571477 ], [ 6.70827824, 4.2894049, 5.19686841 ], [ 10.20431908, 7.60688499, 3.44207037 ], [ 8.37680005, 10.49087209, 4.06067689 ], [ 1.14010452, 0.75120453, 10.1544635 ], [ 3.18085703, 10.67343716, 10.13475495 ], [ 10.02217807, 6.38876065, 9.03545041 ], [ 10.03426863, 4.58832106, 5.95273845 ], [ 8.44853967, 6.72980393, 1.38861992 ], [ 6.15158578, 9.66615191, 1.38462988 ], [ 6.10914619, 5.59301863, 2.64543445 ], [ 5.36983984, 8.21393038, 4.26098959 ], [ 2.26441043, 9.2170365, 5.44442636 ], [ 9.8327652, 0.89636746, 9.98033442 ], [ 6.7433185, 6.18059476, 11.10929213 ], [ 4.36805045, 8.84704055, 7.02652454 ], [ 0.20711417, 10.88503035, 8.22176522 ], [ 4.93187723, 4.41557803, 9.53450831 ], [ 2.01360895, 1.33336865, 3.8567725 ], [ 1.54448486, 2.67128226, 7.74782483 ], [ 0.40971452, 6.37299864, 0.55985147 ], [ 3.4909021, 11.21495458, 1.34574618 ], [ 5.92452912, 0.92228891, 2.72579054 ], [ 4.35332067, 1.84426728, 4.90527182 ], [ 6.68497312, 7.03042507, 8.30720907 ], [ 6.93480876, 0.71638225, 9.94725779 ], [ 3.66662547, 6.43648264, 4.87511754 ], [ 0.39161693, 0.97817374, 5.97011538 ], [ 1.79292708, 7.36317467, 3.07428482 ], [ 8.71707326, 4.62244147, 2.88431215 ], [ 10.81921166, 3.28626434, 9.81815302 ], [ 3.15768549, 2.3947525, 1.45138994 ], [ 7.92103395, 3.37363864, 11.13987716 ], [ 11.25452553, 2.2102946, 1.35610173 ], [ 4.0596561, 10.53280265, 4.07562703 ], [ 7.83325418, 2.07755781, 5.34818069 ], [ 5.41132447, 8.35643167, 10.5467892 ], [ 6.65570277, 2.67040501, 8.04528163 ], [ 3.95417968, 3.26789121, 6.94430111 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3466" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1007256504884327965446304
10072565048843279654463040290602573092392984492412936620330886868802855809462919567216949838718064642448124462098778774179522556026849489677590833791900224
2025-04-16T16:54:28
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.36062
[ [ 1.23427654, -0.69299589, 0.08583159 ], [ -0.80937962, 1.06012431, -0.58016893 ], [ -0.46798415, -0.81905031, 0.63643142 ], [ 0.75991124, -0.68877949, 0.19212444 ], [ -0.7411788, 0.98750183, -0.08271613 ], [ 0.2059986, 0.09701424, 0.12157527 ], [ 0.16254728, 0.87040362, -1.16382016 ], [ -0.18294366, -0.14364472, -0.04522628 ], [ -0.36505064, -0.11269579, 1.46467574 ], [ 0.07251265, -0.28481633, 0.43272249 ], [ -1.04838368, 0.85985275, -0.26527111 ], [ 0.50568617, -1.03123791, 1.03192046 ], [ 0.85318667, 0.6576786, -0.76787986 ], [ 0.43885007, 0.48068837, 0.70204421 ], [ 0.33174676, -0.91756083, 1.12110917 ], [ -0.72003548, 0.26213736, -1.53493822 ], [ -0.13308992, -0.2458724, -0.74785416 ], [ -0.53950249, -0.59286083, 0.59640403 ], [ 1.79240869, -0.20763663, 0.35466681 ], [ 0.06981184, 0.520182, 0.10187367 ], [ 0.93076068, 0.00534918, 0.42864833 ], [ -0.98224203, -0.21856883, -0.32917846 ], [ 0.9880044, 0.47877458, -0.16968887 ], [ 0.39869253, 1.34216725, 0.8328628 ], [ -0.70675383, -0.51171706, 0.46293068 ], [ 0.39273936, 0.62945527, 0.09562728 ], [ -0.71032258, -0.09273461, -0.86606161 ], [ 0.26434577, 1.16989922, 0.8041799 ], [ 1.25601302, -0.78236319, -1.24985878 ], [ 1.39657588, 0.32373407, -0.57716994 ], [ 1.23301254, 0.13569125, 0.45827612 ], [ -0.97094987, 1.16069041, 0.10034366 ], [ 0.43260636, 0.41299363, 0.90842262 ], [ 0.01297818, -0.19766876, -0.74177238 ], [ -0.65673686, -0.51776389, -0.21403662 ], [ 0.13128229, 0.31895962, -0.09974906 ], [ 0.20469407, 0.14304339, -0.23911016 ], [ 0.45410637, -1.16410764, 1.28856018 ], [ 0.91944797, -1.11033464, -0.35513613 ], [ 0.01683211, -0.32647022, -0.2721919 ], [ 0.49986196, 0.1454579, 0.07329853 ], [ -0.2908514, -0.18717246, -0.14127163 ], [ 0.31262285, 0.17266671, -0.25273228 ], [ -0.90148191, -0.7441665, -0.2424015 ], [ -0.51663686, 0.42118919, 0.5836869 ], [ 0.67427667, -0.02848809, 0.38380884 ], [ -0.58897569, 0.26264102, 0.65556203 ], [ -0.92408516, -0.56967804, -0.19690504 ], [ 0.28773157, -1.21564052, -0.06674299 ], [ 0.48979583, -0.53034277, 0.38972898 ], [ -0.05569838, -0.25061793, -0.44602417 ], [ -0.7730799, -0.42462437, 0.12709057 ], [ -1.18804871, -0.61266253, 0.45906422 ], [ 0.26143734, 0.41643438, 0.17303128 ], [ -1.21900742, -0.79700103, 0.34635675 ], [ 1.41642577, -0.75838096, -0.43872914 ], [ -0.08607021, 0.59445629, -0.02526502 ], [ 0.27181243, -0.26163917, 0.26030955 ], [ -0.29908616, -0.52151688, 0.24408771 ], [ -0.12815223, -0.14287182, -0.00855974 ], [ 0.46357694, -0.11232508, 0.90673408 ], [ 0.04273595, 0.38404141, -0.13759546 ], [ 0.2206908, -0.71245727, 0.19508247 ], [ 0.63068015, -0.43347167, -0.30574682 ], [ 0.05437665, 0.51121183, 0.7323063 ], [ -2.11913942, 1.26510139, 0.08333524 ], [ 0.8669696, 1.17441555, 1.28646716 ], [ 0.43864379, 0.06775556, -0.67364677 ], [ -1.07642984, 0.56138473, -0.29888016 ], [ 0.31576858, -0.23799185, 0.33279286 ], [ -0.12587573, -0.54576058, -0.68776516 ], [ -0.05513122, -0.34979568, 0.02882997 ], [ -0.3143428, 0.23726094, -0.47014433 ], [ 0.18545567, -0.71547055, -0.96743579 ], [ -1.06779434, 0.3185662, 0.42497593 ], [ -1.72271676, 0.32239645, -0.1297327 ], [ 0.09740956, -0.27795702, -0.40888752 ], [ -0.00977092, 0.15203706, -0.3666843 ], [ 0.80874952, -0.40947077, -0.86665828 ], [ -0.51304361, 0.38462184, -0.30226233 ], [ 0.58100198, -0.25448158, -0.51178775 ], [ -0.50224591, 0.06249764, 0.18929154 ], [ -0.94604611, -0.18289657, 0.50389793 ], [ 0.37161483, 0.65916857, 0.3022902 ], [ -0.98868851, -0.03076989, -0.13109166 ], [ -0.0529473, 0.23060382, -0.98971715 ], [ 0.60233287, 0.33044417, 0.18693132 ], [ 0.49801533, 0.12311781, -0.61058393 ], [ 0.08622267, -0.14271253, -0.24043775 ], [ -0.12379139, -0.19612507, -0.43258171 ], [ -0.13286508, 0.2036061, -0.28166854 ], [ 0.43123156, 0.44325894, -0.29052659 ], [ -0.37676273, -0.18915619, -0.07778633 ], [ -0.26937276, 0.58384023, 0.03022381 ], [ -0.1296263, 0.16439612, -0.37957689 ], [ 0.1716866, 0.42431586, 0.52734188 ] ]
[ [ 0.020289098360309815, -0.002758498615335681, 0.006993927432547892 ], [ -0.002758498615335681, 0.015748449591906567, 0.0053833791343761445 ], [ 0.006993927432547892, 0.0053833791343761445, 0.022314520044705428 ] ]
true
null
null
null
null
null
2.469449
0.966233
null
CO_3543337793499377081215278
3543337793499377081215278541582436645183368384389436797485094027941511644843098115525700472540430015746795216838503729531459706381885275767986597198178256
6153742281259575575921730536539623674423542308467040618654509341147650444812682327470059681708147616751847434093169463134100224360918617659188006508154033
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.04703384, 1.67233182, 8.92326271 ], [ 1.09616999, 10.36207005, 6.5534078 ], [ 1.8849935, 5.67231348, 4.03619566 ], [ 2.26208821, 7.01206123, 0.95569319 ], [ 10.89544606, 5.32033174, 10.27874415 ], [ 9.14488912, 8.54243593, 4.97403699 ], [ 7.6638298, 0.21969291, 7.73963141 ], [ 5.88121432, 2.62258615, 6.1801784 ], [ 9.68301199, 2.52602268, 0.26327815 ], [ 9.83795674, 0.57047406, 5.2275281 ], [ 1.4404959, 9.99215975, 9.80969789 ], [ 5.84222129, 6.64673022, 4.50840059 ], [ 4.44984607, 10.23840018, 6.12965019 ], [ 6.28805068, 2.88613836, 9.92272693 ], [ 5.18827404, 6.56213609, 9.36334292 ], [ 10.84842015, 5.82494621, 7.18491211 ], [ 7.31270152, 5.04727812, 1.24107608 ], [ 4.04458032, 1.01627604, 3.02946987 ], [ 8.19301456, 7.87800319, 8.14328304 ], [ 10.20457275, 6.10563584, 2.11133958 ], [ 2.4169898, 2.12303757, 5.83190041 ], [ 4.22538172, 9.53537864, 0.28483024 ], [ 0.45814144, 2.78760378, 3.36718442 ], [ 9.20592096, 10.51279081, 10.82192033 ], [ 2.70127611, 7.55850962, 6.93998603 ], [ 3.14762802, 1.15532532, 11.12585299 ], [ 3.01248189, 4.11436345, 8.60971964 ], [ 3.71409573, 4.13261909, 0.69794941 ], [ 7.21804391, 8.14877062, 0.34951133 ], [ 7.51723436, 10.96187881, 2.26706358 ], [ 3.2320129, 8.60906751, 3.73231127 ], [ 8.56404456, 3.72375915, 4.78306381 ], [ 0.8201078, 5.16535334, 8.60516075 ], [ 7.44848438, 7.5553762, 5.21712361 ], [ 5.9112536, 0.20506261, 6.62967676 ], [ 10.63382859, 9.96424759, 5.59221514 ], [ 3.70938977, 8.22980546, 1.81161959 ], [ 0.17680977, 4.85358675, 2.92286061 ], [ 10.02006455, 2.38626145, 4.23274706 ], [ 3.44922929, 6.15222534, 8.21889715 ], [ 9.63022251, 7.43436708, 6.69774821 ], [ 8.08397953, 9.63337756, 7.23545302 ], [ 1.10619041, 6.38824006, 6.06615111 ], [ 8.3672302, 8.73073398, 10.03465463 ], [ 9.55616667, 0.82724168, 7.13119509 ], [ 1.4097441, 8.77345636, 7.99069721 ], [ 3.48164574, 5.94733981, 10.96986897 ], [ 2.97721265, 0.15418273, 6.68452991 ], [ 9.67208951, 4.8291403, 0.52318519 ], [ 1.55080437, 3.84424213, 4.910727 ], [ 2.81359218, 3.2583225, 10.43354377 ], [ 5.04338664, 1.57946655, 10.50481186 ], [ 8.7648834, 0.81989356, 1.14901952 ], [ 5.61915353, 3.97004728, 0.7248597 ], [ 8.63329995, 9.56609079, 1.14576193 ], [ 11.02081491, 9.89119872, 10.72150788 ], [ 2.77699014, 5.14897851, 2.18912681 ], [ 2.28206062, 8.57858026, 11.02019824 ], [ 6.5958466, 4.43319174, 5.3411345 ], [ 9.99382134, 7.47036899, 3.61509233 ], [ 8.56322271, 10.57637417, 3.96153641 ], [ 1.32903691, 0.85017972, 10.32642218 ], [ 3.40747887, 10.72373289, 10.11645467 ], [ 9.68831093, 6.30136426, 9.02481083 ], [ 9.87715155, 4.52277179, 6.02712863 ], [ 8.54131227, 6.80019296, 1.273367 ], [ 6.04408919, 9.6040926, 1.141046 ], [ 6.10182164, 6.12353461, 2.70028715 ], [ 5.10245507, 8.52418334, 4.64984856 ], [ 2.21469557, 8.98887758, 5.49196266 ], [ 10.03375189, 1.07623123, 10.30165397 ], [ 6.66486782, 6.26630066, 10.94617707 ], [ 4.29371319, 8.70049405, 7.3931649 ], [ 0.45884116, 11.12524708, 8.30468292 ], [ 5.22851445, 4.40415875, 9.17097745 ], [ 2.23773908, 1.67957129, 3.76666666 ], [ 1.53184029, 2.71575539, 7.89925403 ], [ 0.34295877, 6.43988185, 0.58593856 ], [ 3.35643063, 11.14698747, 1.41700283 ], [ 6.02985893, 0.68468942, 2.91694488 ], [ 4.38274782, 1.99479578, 4.95064577 ], [ 6.5963025, 6.82247717, 8.01794478 ], [ 7.84356611, 0.02776941, 9.58933812 ], [ 3.60331141, 6.45748004, 4.79578882 ], [ 0.62877276, 0.90509904, 5.64129872 ], [ 1.60269304, 7.43883262, 3.11516274 ], [ 8.42659376, 4.44748782, 2.89136423 ], [ 10.70742207, 3.36536568, 9.99224891 ], [ 3.45919295, 2.33217576, 1.5426565 ], [ 7.81974244, 3.2921914, 11.20976893 ], [ 11.23248423, 2.35409448, 1.58030347 ], [ 3.6492268, 10.55188274, 4.10839413 ], [ 7.77276695, 2.00032414, 5.44977096 ], [ 5.33246569, 8.28243746, 10.42036535 ], [ 6.79342593, 2.23945755, 8.07811286 ], [ 3.91428595, 3.17987623, 7.04075683 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_4820" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1007261744804038797570032
10072617448040387975700328621051162869736880605878618213680421824128403840308375375567175218557783929174387123514141970108212851126180069775394361822912775
2025-04-16T21:44:51
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.539373
[ [ -0.98147529, -0.26315398, -0.03330403 ], [ -1.08634342, 0.07802707, 0.60848138 ], [ -0.4648377, -0.01969159, -0.84766326 ], [ -0.57967577, 0.61960457, 0.05109728 ], [ -0.10009109, -0.12236747, 0.0873654 ], [ 1.45432417, 0.4113489, -0.50100888 ], [ -0.26585391, 0.10374888, 0.14770647 ], [ 0.40352127, 0.62580971, -0.31918812 ], [ -0.34166624, 0.3083312, 0.37506314 ], [ -0.06768671, -1.16055773, 0.49035615 ], [ 1.2243192, -0.67018732, -0.71764633 ], [ 0.14263195, 0.23852841, -0.06508784 ], [ -0.61909703, 0.68976584, 0.71466426 ], [ -0.45716826, -0.10724742, 0.95450438 ], [ -0.80285839, -1.41224428, 1.2085272 ], [ -1.21677408, -0.25817822, 0.33206653 ], [ -0.5294696, -0.24604898, 0.14343513 ], [ 1.19960644, 1.36211872, -0.3136744 ], [ 2.48811211, 0.12331254, -0.61229503 ], [ 0.5009937, 0.74152341, 1.00534363 ], [ -0.0226358, -0.53569106, 0.12548104 ], [ -0.79012411, 0.431971, -0.16420166 ], [ 0.27116031, 0.0570938, 0.67901626 ], [ -0.15803666, 0.60858148, -0.15830532 ], [ -0.18845878, 1.01617121, 1.13241059 ], [ 0.80833534, -0.36024547, -0.65475042 ], [ -0.90885005, -0.23148726, 0.68048033 ], [ -0.99576032, 0.58843083, 0.12802693 ], [ -1.10086669, 1.24209912, 0.56296359 ], [ 0.08152291, -0.26329142, -0.72715926 ], [ -0.59624008, -1.39773012, -1.49557395 ], [ -0.1661535, 0.54344698, 1.52647871 ], [ 0.04134278, -0.3844205, 1.1228833 ], [ -0.1957446, -0.52530349, -0.05704638 ], [ -0.14323198, 0.5335688, 0.00304063 ], [ -0.0442999, -0.10755679, 0.319827 ], [ 0.35669136, -0.11065082, 1.27594506 ], [ -0.26885665, 0.1572483, -0.15599363 ], [ 0.04445465, 0.73990061, -0.60856446 ], [ 0.71289015, 0.35956712, -0.34144773 ], [ -1.03185478, 1.06491253, 0.37636655 ], [ 0.17286351, -0.71476146, 0.48695018 ], [ 1.38404071, 0.27491785, -1.10242833 ], [ 0.04604242, -0.13707465, -1.20435137 ], [ 0.79707045, -0.77384889, -0.23719191 ], [ 0.0098817, 0.53370046, -0.57872554 ], [ 0.26956323, -0.50465846, -0.52621901 ], [ 0.95572214, -0.43544847, -0.7516684 ], [ -0.40597075, -0.95661137, -0.44211608 ], [ -0.26727457, -0.90188263, 0.21842197 ], [ 0.28305583, 0.10101185, -0.68349894 ], [ 0.19210666, 0.004558, -0.07249462 ], [ 0.00405762, 0.07945541, -0.43314593 ], [ 0.49607159, -0.40140603, 0.40744305 ], [ -0.12474713, -0.0881075, 0.73755137 ], [ -0.2622522, 0.03552887, 0.66315552 ], [ -0.02643265, 0.32441148, 0.38823893 ], [ -0.09101759, -0.76822354, 0.72360795 ], [ -0.73682369, -0.45857519, -0.44032198 ], [ -0.81985328, -0.3027441, -0.17207888 ], [ -0.36692373, 0.56959701, -0.06373782 ], [ 0.54851355, -0.31322968, 0.85440431 ], [ -0.24854503, 0.2360464, 0.29988366 ], [ 0.07723876, 0.16525566, 0.85333997 ], [ 0.05471924, -1.28334433, -1.42547102 ], [ 0.88734753, -0.50191304, 0.63113979 ], [ 0.05112356, 0.07045705, 0.11227134 ], [ 0.14015926, 0.07576626, -0.26619827 ], [ -0.39240746, 0.12136909, -0.04811959 ], [ -0.01696576, -0.23013193, 0.71760827 ], [ -0.56619678, 0.47403412, -0.01652886 ], [ -0.46782539, 0.28937924, -0.07144403 ], [ 0.11413412, -0.10087327, -0.04012075 ], [ 0.67349, 0.50885233, 0.9192966 ], [ -0.97722166, 0.01264375, -0.21167669 ], [ -1.4038511, 0.24923133, -0.05709278 ], [ 0.2847746, 0.31730044, -0.11908696 ], [ -0.07989815, 0.09910847, -0.35711708 ], [ -0.17338873, 0.28531154, 0.02290527 ], [ -0.17077826, 0.12202603, 0.05742444 ], [ 1.08227, 0.26694811, 0.46091811 ], [ 0.5303613, 0.49503045, -1.05692834 ], [ -0.28158476, -0.07938839, -0.21777033 ], [ 0.10285588, 0.11671878, 0.78790862 ], [ 0.72106433, 0.4940638, -0.37548125 ], [ 0.78688893, 0.34238832, -0.50805423 ], [ -0.08521526, 0.40317175, -0.78926677 ], [ 0.06345092, 0.08835132, -0.11904845 ], [ 0.15281796, -0.32976584, 0.45318408 ], [ 0.78808802, -0.70049511, -0.20071383 ], [ -0.51460921, -0.27972159, -1.52447838 ], [ 0.20944008, -0.75408638, 0.32800932 ], [ -0.46922097, -0.30669795, -0.41217546 ], [ 0.88495911, 0.08221099, -0.57604232 ], [ 0.24400229, 0.0170897, -0.69801322 ], [ 0.24751406, -0.37687201, -0.58178 ] ]
[ [ 0.049684897399296775, -0.003012641245251655, -0.0012862164653051965 ], [ -0.003012641245251655, 0.04457772281331744, 0.005379355158544578 ], [ -0.0012862164653051965, 0.005379355158544578, 0.03358237912193108 ] ]
true
null
null
null
null
null
2.56531
0.934601
null
CO_1203550367419572916234365
12035503674195729162343658136217422072264536372027374018464299167221356011680841986961704300152817401555159108041594211067114097213957009237334764903991641
6799770566883557718611437221266716952052687856630009909863893852914617731729006990155568915957227860699040312477452845880875025711362412309597587870547357
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.03983935, 1.50000573, 8.29431672 ], [ 1.14338488, 10.25318796, 6.25000061 ], [ 2.04681768, 5.67997056, 3.95759724 ], [ 2.20793556, 7.27886638, 0.71063488 ], [ 11.25291776, 5.09927702, 10.15122257 ], [ 9.08573017, 8.41432658, 4.80652096 ], [ 7.81100113, 0.42052326, 8.34941176 ], [ 5.89371206, 2.46094257, 6.43892473 ], [ 9.72285632, 2.37204423, 0.06981201 ], [ 9.80921492, 0.75786438, 5.35598765 ], [ 1.23722483, 9.93761057, 9.61880753 ], [ 5.81193558, 6.32081495, 4.45724234 ], [ 4.5257936, 10.56759377, 6.01343324 ], [ 5.85821612, 2.52983836, 10.35194925 ], [ 5.05100282, 6.63301591, 9.69437655 ], [ 10.92153348, 6.12565233, 7.04290072 ], [ 7.21858309, 4.75583493, 1.27046358 ], [ 4.01040552, 1.0878115, 3.07286783 ], [ 8.22871024, 7.90320985, 8.43706125 ], [ 10.20541261, 5.80456129, 2.06456927 ], [ 2.53258612, 2.22122456, 5.97029359 ], [ 4.70446097, 10.22889287, 0.06038889 ], [ 0.87665121, 2.70463272, 3.07403262 ], [ 9.39284451, 10.25824502, 0.01093642 ], [ 2.893911, 7.42946342, 6.56650658 ], [ 2.22007846, 1.25282211, 0.14505689 ], [ 2.94417546, 4.26495629, 8.61834517 ], [ 3.55480575, 4.2128271, 0.55685095 ], [ 7.2290576, 7.95615828, 0.55748518 ], [ 7.50358724, 10.97427515, 2.5072248 ], [ 3.47482784, 8.89053481, 3.27416982 ], [ 8.62008879, 3.84351953, 4.84139865 ], [ 0.94077761, 5.20699578, 8.25777495 ], [ 7.36702627, 7.49692218, 4.94672291 ], [ 6.06487869, 0.31508762, 6.77621294 ], [ 10.71725488, 10.18328645, 5.19601881 ], [ 3.28806891, 8.95292234, 1.1896082 ], [ 0.30326648, 4.67840119, 3.10610952 ], [ 10.50971914, 2.11538367, 4.15856308 ], [ 3.45797151, 6.22802706, 8.19822876 ], [ 9.65193684, 7.69386943, 6.64904077 ], [ 7.88668276, 9.8273814, 7.89108021 ], [ 1.13481736, 6.49016058, 5.83108105 ], [ 8.359031, 8.64704281, 10.39734404 ], [ 9.31320547, 1.27773205, 7.41191259 ], [ 1.66388712, 8.70223087, 7.6124913 ], [ 3.73776701, 6.26340517, 0.02680153 ], [ 2.81455553, 0.1350666, 6.7299298 ], [ 10.04452788, 4.39198651, 0.48560462 ], [ 2.07878967, 3.80263957, 4.80244368 ], [ 1.83858109, 4.34510562, 10.57310809 ], [ 3.60938088, 2.35635529, 10.58444535 ], [ 8.91829175, 0.56385817, 1.32249794 ], [ 5.44276012, 3.70472936, 0.77550313 ], [ 8.59842635, 9.26521598, 1.51457236 ], [ 11.22391229, 9.85967572, 11.03997816 ], [ 2.85569687, 5.12155941, 2.18597017 ], [ 1.86753806, 8.1883384, 10.29241903 ], [ 6.78834644, 4.31990711, 5.63002854 ], [ 10.14053926, 7.27377726, 3.57773631 ], [ 8.3811004, 10.37177392, 4.22275927 ], [ 0.81601897, 0.89915839, 10.00638468 ], [ 2.97019003, 10.81158449, 10.30230893 ], [ 9.95199808, 6.36731222, 8.91175381 ], [ 9.67008531, 4.86408845, 6.26597313 ], [ 8.35298601, 6.53461366, 1.37202054 ], [ 6.19025513, 9.72477248, 1.40764009 ], [ 6.15903032, 5.26721892, 2.901783 ], [ 5.11372661, 7.88590362, 3.43910067 ], [ 2.41899853, 9.14860725, 5.03017537 ], [ 9.06843232, 0.46456632, 9.98663081 ], [ 6.52930056, 6.1096337, 11.18689106 ], [ 4.49875359, 8.73681761, 6.66777962 ], [ 0.07749345, 10.65830428, 8.02002885 ], [ 4.81634867, 4.44851598, 9.6653815 ], [ 2.20714816, 1.29289994, 4.0346894 ], [ 1.66220173, 2.6513095, 7.85190115 ], [ 0.26101632, 6.36190939, 0.59116001 ], [ 3.54406046, 0.14268131, 1.36908324 ], [ 6.05873717, 0.9637255, 2.77096361 ], [ 4.42563244, 1.80968473, 5.10783253 ], [ 6.65255395, 6.84637833, 8.58875352 ], [ 5.88544443, 0.52616894, 10.644995 ], [ 3.76164506, 6.22715332, 4.99635303 ], [ 0.35836175, 1.05152646, 6.25205228 ], [ 1.90819541, 7.48020078, 2.92838048 ], [ 8.75273076, 4.3429291, 2.91659808 ], [ 10.54882229, 3.0404737, 9.67723097 ], [ 2.69934216, 2.57380688, 1.74344243 ], [ 7.70435402, 3.10458797, 11.29548016 ], [ 0.17281633, 2.00378204, 1.36154683 ], [ 4.28004884, 10.66075089, 3.99056272 ], [ 8.04703341, 2.02800802, 5.39584263 ], [ 5.26191624, 8.44398598, 10.62511016 ], [ 6.58377667, 2.22970428, 8.46685876 ], [ 4.0806305, 3.26322547, 7.20177321 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_723" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1007411218832388646456627
10074112188323886464566278143260177255354753290351127422655316785901562367524987305979963461395936955041518178012692291855770275982709834183017599951822103
2025-04-16T20:58:52
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.007012
[ [ -0.00782744, 0.92766634, -0.45461785 ], [ 0.82010592, -1.03453421, -0.53905793 ], [ -0.30341903, 0.5184422, 0.83706657 ], [ -0.36282577, 1.31412282, -0.215323 ], [ -1.23934438, -0.87196329, 0.19258586 ], [ 1.12603377, -0.27342226, -0.33907246 ], [ 0.17669235, -0.8180921, 1.52681986 ], [ -0.50452599, 2.17315825, -0.05688932 ], [ 0.39049045, 0.2085313, 0.4896137 ], [ 0.22079317, -0.38648143, 0.26477357 ], [ -0.1022455, 0.39296767, -0.99994491 ], [ -0.64652814, -0.52022656, 0.27272999 ], [ 0.13934681, -0.9534866, 0.50196539 ], [ 0.87603043, 0.372169, 0.23380628 ], [ 0.98399603, 0.73974826, 0.27718466 ], [ -0.82891482, -0.52387495, -0.51484245 ], [ 0.76915965, -0.44352745, 0.51758266 ], [ 0.26684778, 1.33442088, 0.51680043 ], [ -1.45843312, 0.08336692, 1.10542794 ], [ 0.15459087, 0.38002172, 0.80819165 ], [ 1.75300411, -1.07775304, 1.0943614 ], [ 0.94623922, -0.64775396, -0.68347369 ], [ -0.67400928, 1.38632736, -0.29567166 ], [ -0.33568883, -1.10896264, 0.49594578 ], [ -0.31285757, 0.05656503, -0.15887638 ], [ -0.66347448, -1.42479907, 0.39129968 ], [ -0.06613859, -1.21671789, -0.21339165 ], [ 0.80068148, -0.48753557, 1.16158702 ], [ 2.16908065, -0.1310838, 0.08735033 ], [ 1.14708511, -1.42906725, -0.31972148 ], [ -0.30525826, -0.84475508, 0.23772184 ], [ -0.79635433, 1.4803065, -1.29949966 ], [ -0.61274899, 0.21483751, 0.12093876 ], [ -0.22371033, 0.00534805, 0.10296088 ], [ -0.24432094, -0.76748326, -0.12844405 ], [ -0.09078341, 0.67529982, 0.54339241 ], [ -0.14472857, 0.64640114, -0.4457943 ], [ 0.65581655, -0.450875, 0.03251901 ], [ -0.03267634, -0.87501673, 0.21906888 ], [ -0.59984543, 0.36564343, -0.21985297 ], [ -0.37522669, 0.24405052, 0.03039354 ], [ -0.00947138, -0.68518672, 0.13735667 ], [ 0.5657161, 0.09084968, -0.5092566 ], [ 0.43446219, 0.54431416, -1.22580714 ], [ 1.17715949, 0.29284074, -0.74537617 ], [ 0.51621846, -0.1009645, 0.22514169 ], [ 0.55915708, 0.45803385, -0.38552099 ], [ -0.59765835, 0.69310207, -0.25874694 ], [ 0.24661384, -0.13929378, -0.36093069 ], [ -0.23389372, -0.03174719, -0.15699115 ], [ 0.81555453, -0.60305018, 0.23374354 ], [ -0.3798583, 0.29400608, -0.38548332 ], [ 0.34749849, 0.07119576, -0.22598451 ], [ -0.7145362, 0.41888421, -0.81526344 ], [ 0.05619795, 1.27883567, 0.20217698 ], [ -0.78394354, 0.53542487, -0.05059889 ], [ 0.8035615, -2.09210504, -0.49239604 ], [ -0.10370217, -0.3301469, -0.29590985 ], [ -0.61761227, -0.54269149, 0.15600415 ], [ -0.42446616, 0.12429965, -0.31366916 ], [ -0.20393365, 0.64245084, 0.22852271 ], [ 0.68242693, 0.28122982, 0.26033829 ], [ -0.61967352, -0.36975673, 1.3611821 ], [ 0.31010416, 0.11401718, -0.03544571 ], [ 1.00561384, 0.64207326, 1.05989527 ], [ -0.43875758, -0.42708276, 0.12421636 ], [ -0.83066154, 0.67975531, 0.77218105 ], [ -0.16312912, 0.42318642, 0.68958823 ], [ 0.05007839, 0.31994281, -0.1960335 ], [ 0.39792824, -0.0430285, 0.56084495 ], [ -0.42249658, 0.85384163, 0.64663306 ], [ -0.68313152, -0.24607725, -0.28669942 ], [ -0.26517154, 0.21267878, 0.30793536 ], [ -0.197025, -0.48513892, -0.04057072 ], [ -0.27877568, 0.55859273, 0.84394935 ], [ -0.62368726, -0.60486198, -1.08658884 ], [ -0.1444832, 0.4258409, 0.0336998 ], [ 0.44349741, -0.33422963, -0.10057732 ], [ -0.56359943, 1.01338844, -0.17836977 ], [ -1.45470542, 0.75613369, -0.12229932 ], [ 0.67750509, 0.37716419, -0.17887647 ], [ 0.83970629, 0.15184239, -0.20223271 ], [ -0.10156511, 0.11503409, -0.76480691 ], [ -0.19106158, -0.55117205, -0.06828024 ], [ -0.18954003, -0.44424922, 0.16733579 ], [ -0.13841735, 0.73387496, -0.9006568 ], [ 0.06922099, 0.35928603, -0.76533421 ], [ 0.44286397, -0.40295134, -0.20469075 ], [ -0.36901907, 0.50790256, -0.20300284 ], [ -0.3980613, 0.11559093, 0.23768272 ], [ -0.05827587, -0.63770815, 0.24966258 ], [ 0.15287642, 0.00892925, -0.1558407 ], [ 0.38732598, -0.34824536, -0.00727565 ], [ -0.6025475, -1.13065666, -0.87768254 ], [ -0.44463481, -0.97510671, -0.84701616 ], [ -0.33403965, 0.16681816, -0.20569547 ] ]
[ [ 0.04442779225829532, -0.0020152891685485765, -0.005203935640901346 ], [ -0.0020152891685485765, 0.028353995926689288, 0.00652892935410383 ], [ -0.005203935640901346, 0.00652892935410383, 0.03144231905896002 ] ]
true
null
null
null
null
null
2.330708
1.000361
null
CO_1128962540899024679168709
11289625408990246791687094143881075697775194059075670627957623352407933936383972249471746896818601868465074693726829085759626424487159625630309428884348136
10963115816506055224439706668183905465377170803500619633461124520248056574923380580451498166111536626883742473251069146875457455197999656417183782560439071
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.1969483, 1.41091387, 8.55398664 ], [ 0.93939098, 10.36864153, 6.47120307 ], [ 1.88378272, 5.61695559, 4.01554291 ], [ 2.27342864, 7.03976323, 1.15946366 ], [ 11.32455689, 5.17961271, 10.22842247 ], [ 9.23440107, 8.51513976, 4.70174131 ], [ 7.58020695, 0.54882023, 8.22377667 ], [ 5.94513814, 2.57631615, 6.33240372 ], [ 9.65816458, 2.4054366, 0.00118711 ], [ 9.63995618, 0.70416537, 5.36110181 ], [ 1.45261478, 9.92774638, 9.80217247 ], [ 6.09347232, 6.44832055, 4.38042629 ], [ 4.45703184, 10.94010058, 5.99499813 ], [ 6.06051035, 2.67682399, 10.16503533 ], [ 5.18154123, 6.48290321, 9.56489042 ], [ 10.92968056, 6.03916593, 7.05930285 ], [ 7.20558549, 4.87761718, 1.16713365 ], [ 3.94150894, 0.9041648, 3.04827024 ], [ 8.4981767, 7.96969755, 8.28237334 ], [ 10.10574813, 5.87042473, 2.03027494 ], [ 2.26088966, 2.19998505, 6.0018149 ], [ 4.15024504, 9.59810844, 0.27960936 ], [ 0.75195296, 2.61489655, 3.10478012 ], [ 9.43061825, 10.29955211, 11.12195302 ], [ 2.85363501, 7.68651304, 6.70627302 ], [ 2.69437562, 1.18501123, 11.26383367 ], [ 2.89353338, 4.37170956, 8.48867189 ], [ 3.57467858, 4.24082809, 0.42032986 ], [ 7.07198991, 8.09876957, 0.4395901 ], [ 7.43867378, 10.96553055, 2.27101533 ], [ 3.61958518, 8.52586794, 3.83744032 ], [ 8.70915685, 3.67707279, 4.82922255 ], [ 1.06682566, 5.36656186, 8.38374585 ], [ 7.76222979, 7.2683606, 4.99035822 ], [ 6.01746078, 0.58543915, 6.93496624 ], [ 10.5590914, 10.14483791, 5.36277938 ], [ 3.82172828, 8.27134379, 1.8307219 ], [ 0.22348242, 4.73624568, 3.12233186 ], [ 10.31204691, 2.27561026, 4.1995815 ], [ 3.7114019, 6.29509823, 8.0828511 ], [ 9.85767118, 7.7487193, 6.66747644 ], [ 8.07461055, 9.95059378, 7.91043074 ], [ 1.24405394, 6.39382496, 5.94817491 ], [ 8.38103515, 8.61181334, 10.30597653 ], [ 9.29831764, 1.13404004, 7.36945645 ], [ 1.66743474, 8.81532958, 7.96088814 ], [ 3.61673398, 6.14734479, 11.1864628 ], [ 2.77229767, 0.06324722, 6.80636587 ], [ 9.92961009, 4.5367699, 0.42904319 ], [ 1.97894109, 3.74198852, 4.80403503 ], [ 1.90074974, 4.22530286, 10.46091687 ], [ 4.08747072, 2.26967833, 10.589418 ], [ 8.74939522, 0.61432939, 1.0796455 ], [ 5.52921921, 3.69262226, 0.82511943 ], [ 8.55332918, 9.28042103, 1.36410946 ], [ 11.23978669, 9.59685789, 11.00294378 ], [ 2.74274544, 5.32637504, 2.117124 ], [ 2.39353355, 8.6473759, 11.09367276 ], [ 6.79634125, 4.31692993, 5.37766222 ], [ 10.24003877, 7.33437076, 3.54103797 ], [ 8.44603108, 10.39770625, 3.99630669 ], [ 1.01631603, 0.76612623, 10.22759179 ], [ 3.3553072, 10.87545563, 10.06095698 ], [ 10.00932912, 6.34616244, 8.94030983 ], [ 9.84113932, 4.68610789, 6.03264068 ], [ 8.39240356, 6.67987698, 1.35812553 ], [ 6.15982645, 9.83105954, 1.06036544 ], [ 6.10800859, 5.601492, 2.62520928 ], [ 5.57485555, 8.19979042, 3.77219423 ], [ 1.97090617, 9.01755958, 5.29892218 ], [ 9.64511554, 0.63344835, 9.88877318 ], [ 6.62389835, 6.12828282, 11.03034895 ], [ 4.41657311, 8.94613197, 6.3022627 ], [ 0.20545042, 10.77068141, 8.29634437 ], [ 4.75735841, 4.39213481, 9.49482327 ], [ 2.01099103, 1.32053725, 4.09262464 ], [ 1.59551985, 2.63450053, 7.93006689 ], [ 0.31933326, 6.47269178, 0.55292254 ], [ 3.4822095, 11.14808689, 1.39258844 ], [ 5.97864642, 0.74337842, 2.91095336 ], [ 4.32786714, 1.58383693, 5.14187443 ], [ 6.71655413, 7.0734129, 8.37158471 ], [ 6.71238577, 0.79576796, 10.03694263 ], [ 3.79414037, 6.66659387, 4.92454679 ], [ 0.32932388, 1.11895644, 6.2570894 ], [ 1.85483413, 7.42017228, 3.17665524 ], [ 8.67869044, 4.43961979, 2.97435149 ], [ 10.59206447, 3.18571843, 9.68106625 ], [ 2.86900411, 2.33944571, 1.7265963 ], [ 7.80558696, 3.19110246, 11.14737313 ], [ 11.24391711, 2.32447631, 1.35075792 ], [ 3.90166222, 10.52702378, 4.07768618 ], [ 7.83255832, 1.89635806, 5.34732055 ], [ 5.38477616, 8.38457042, 10.54299641 ], [ 6.7751142, 2.81305607, 8.22298349 ], [ 3.99540395, 3.2719149, 7.04763149 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1456" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1007437416294553917368366
10074374162945539173683660096937238932773559795298652848512431461466318843683939586352233366247797069250591573211333624906931708955169897531844880273116552
2025-04-16T15:43:19
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.348754
[ [ 0.533624, -0.98368238, -0.14323071 ], [ 1.04207434, -0.07582408, -0.756015 ], [ -0.58020944, 0.36646651, -0.23183217 ], [ -1.00943258, -0.37559981, 0.30715932 ], [ 0.56976351, 1.20626102, 0.83317875 ], [ 0.63034678, 0.57197456, -1.71446314 ], [ -1.17394969, -1.09365284, -0.21464709 ], [ 0.00990508, 0.07253079, -0.69011218 ], [ -0.12628236, 0.56158249, 0.56672192 ], [ -0.48848168, -0.78719586, 1.29793266 ], [ 0.60648882, -0.69541977, 0.78087069 ], [ 1.35544132, -0.13507868, 0.63387472 ], [ -0.12734573, 0.035038, -0.02929935 ], [ -0.37725041, 0.6201654, -0.74215955 ], [ -0.70697238, -0.44128657, -0.60051138 ], [ -0.09056742, -1.16710476, 0.40763288 ], [ -0.71205544, 0.50887976, 0.54349225 ], [ -1.46027784, -1.23690802, -0.16204201 ], [ -0.93114457, -0.02051607, 0.91935784 ], [ 0.4079952, 0.44407081, 0.29489019 ], [ 0.82775075, -0.85975111, -0.98926187 ], [ 0.389679, 1.07085798, -1.33059287 ], [ 0.91875247, -1.04250662, -0.59222039 ], [ -0.46638401, -0.66638475, -0.22694296 ], [ 0.69307306, 0.58201395, -0.76581271 ], [ -0.77925446, 0.85615824, 0.53173833 ], [ 0.77491129, 0.40734311, 0.56663545 ], [ -0.03649675, -0.5185572, 1.01227299 ], [ 0.42475049, 1.03504835, 0.16609441 ], [ 0.05193746, -0.48654797, 0.40838502 ], [ -0.05202081, 0.22178933, 0.68428176 ], [ -1.10064723, 0.57751739, -0.04359558 ], [ 0.89152909, -0.00390165, -0.74571326 ], [ -0.96143545, -0.42323813, 0.09874613 ], [ 0.44533522, -0.43890022, 0.31129348 ], [ -0.57169409, 0.50858553, -0.07429917 ], [ 0.01022165, 0.03116622, 0.44342623 ], [ -0.09967181, 0.30215338, -0.1315565 ], [ 0.0902818, -0.14949928, -0.56541174 ], [ -0.6147118, 0.01555106, -0.09036782 ], [ 0.52390841, 0.28889327, -0.16170364 ], [ 0.42679481, 0.59576114, 0.04932658 ], [ 0.46765365, 0.6704695, 0.19545234 ], [ -0.09867966, 0.65446445, -0.3441422 ], [ 0.55421101, 0.09274238, -0.46491802 ], [ 0.22058239, -0.35598859, 0.05288186 ], [ 0.85029999, -0.3365655, -0.53719611 ], [ 0.36939534, -0.52439295, -0.18235435 ], [ -0.64797527, -0.44632703, 0.92957213 ], [ 0.07555328, -1.33225999, 0.0245311 ], [ -0.20993864, -0.04303484, -0.02269922 ], [ 0.71344327, 0.50874352, 0.584331 ], [ 0.38586694, 0.00516281, -0.40225503 ], [ -0.10405694, 0.19259261, 0.10452671 ], [ -0.20571952, 0.50305231, -0.42862957 ], [ 0.24179281, 0.31360728, -0.47955199 ], [ -0.19844976, 0.18602869, 0.54054698 ], [ 0.29471817, 0.80485357, 0.06901423 ], [ 0.16818271, 0.10099162, 0.2172505 ], [ -0.46775156, -0.07663131, -0.20009033 ], [ 0.20354681, 0.41171616, -0.37640469 ], [ -0.1064858, -0.55575611, 0.61571753 ], [ -0.47665813, -1.61115872, -0.21565327 ], [ -0.06518525, 0.29709889, -0.06052104 ], [ 0.18986915, -0.48032606, 0.58492306 ], [ -0.48406615, -0.4434325, 0.20277211 ], [ -0.46385577, -0.78128593, -0.31319527 ], [ -0.0740475, -0.36769946, -0.43775892 ], [ -0.33194658, 0.37500895, -0.49905877 ], [ 0.59347946, -0.19462633, 0.2623359 ], [ 0.30838137, -0.14819548, 0.94519651 ], [ 0.23710384, -0.59969766, 0.31737703 ], [ -0.45114818, -0.12425024, 0.32487802 ], [ -0.79009136, 0.64570604, 0.59987598 ], [ -0.42204013, 1.24507337, 0.94842133 ], [ -0.04872892, 1.7640824, 0.55296537 ], [ -1.02900454, 0.73898146, 1.29672044 ], [ -0.031254, -0.02074773, 0.13732478 ], [ 0.63716347, -0.5078126, 0.18031489 ], [ -0.09313797, 0.43877358, 0.08539861 ], [ -0.69028145, -0.25987022, -0.70070586 ], [ 0.40883911, 0.44908215, -0.04986311 ], [ 0.62267676, -0.98301137, -0.72785493 ], [ -0.42907066, 0.09783607, -0.35739035 ], [ -0.35800022, -0.00990416, -0.1715359 ], [ 0.10748337, -0.4476056, -0.2017767 ], [ -0.13917518, 0.51941906, -2.05332725 ], [ -0.43974675, -0.26519585, -0.36615435 ], [ 0.42990268, -0.05458244, -0.2415778 ], [ 1.00895013, -0.90065689, -0.09846852 ], [ -0.31023112, 0.47844067, 0.01063039 ], [ 0.40279168, 0.8813036, -0.59705309 ], [ -0.04174904, -0.08761215, -0.30106656 ], [ 0.13688167, 0.70368803, 0.73403065 ], [ 0.69605754, -0.3384218, 0.42353935 ], [ -0.27770561, -0.04650568, -0.09329302 ] ]
[ [ 0.04651645242007516, -0.0010808520967777687, 0.002320644978668759 ], [ -0.0010808520967777687, 0.033731406530582674, 0.008774917020684066 ], [ 0.002320644978668759, 0.008774917020684066, 0.03379399898680634 ] ]
true
null
null
null
null
null
2.122574
0.923019
null
CO_7009834036998997181019483
7009834036998997181019483566623998947083531925593165802819903830620428895448737844115794011946373974492207280032144776628904280372959810951442550310715995
12596620591803742076909282609760506599866264640891729447273301912475991801057372083280532203821435902741983006496421297423502808736812643191972934239891859
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.19237603, 1.49455304, 8.31709728 ], [ 0.94691777, 10.31723358, 6.42209876 ], [ 2.12063435, 5.60330258, 3.93580689 ], [ 2.30018202, 7.11896336, 0.95882184 ], [ 11.16450964, 4.97297699, 10.07300686 ], [ 9.20885135, 8.45255294, 4.83909331 ], [ 7.63101942, 0.60800863, 8.4444233 ], [ 5.87613766, 2.67384489, 6.41531338 ], [ 9.70068575, 2.3119371, 0.02029587 ], [ 9.65756763, 0.72072022, 5.28342845 ], [ 1.40298307, 10.11463934, 9.69981212 ], [ 5.91889289, 6.44869907, 4.42616742 ], [ 4.50087618, 10.80645028, 6.09512531 ], [ 6.00378284, 2.72274754, 10.29505723 ], [ 5.23511516, 6.44974943, 9.59102271 ], [ 10.88039554, 6.18227369, 6.98545639 ], [ 7.35244366, 4.83849431, 1.2330227 ], [ 4.01292397, 1.12146718, 3.08963183 ], [ 8.36480194, 7.96973086, 8.35798506 ], [ 10.30924828, 5.8916954, 2.05280795 ], [ 2.40092971, 2.14943939, 5.91377952 ], [ 4.20515858, 9.6041761, 0.29653491 ], [ 0.71944905, 2.65412173, 3.06442176 ], [ 9.41847773, 10.32928029, 11.2564673 ], [ 2.74478827, 7.57482734, 6.81285237 ], [ 2.57581663, 1.19410388, 0.01125126 ], [ 2.77099069, 4.26427731, 8.42236682 ], [ 3.57968771, 4.24439123, 0.32705015 ], [ 7.22487223, 7.97884435, 0.45806542 ], [ 7.45603609, 10.8967408, 2.35361716 ], [ 3.4924172, 8.55674515, 3.80023668 ], [ 8.73964218, 3.7513286, 4.82418758 ], [ 0.88526915, 5.29000072, 8.33052925 ], [ 7.66812733, 7.32549236, 4.99246439 ], [ 5.99642101, 0.58272357, 6.93623368 ], [ 10.57507921, 10.07608238, 5.42365566 ], [ 3.73190102, 8.41913178, 1.76573865 ], [ 0.38276175, 4.66700649, 2.98461844 ], [ 10.36319904, 2.34052643, 4.29091943 ], [ 3.66076062, 6.2558078, 8.08713345 ], [ 9.6557907, 7.8106728, 6.76879526 ], [ 7.76683797, 9.86391036, 8.14202999 ], [ 1.24711983, 6.30479972, 5.86052032 ], [ 8.5383429, 8.53139358, 10.37696297 ], [ 9.3270086, 1.08714272, 7.34241259 ], [ 1.67097919, 8.84601148, 7.95485142 ], [ 3.57772101, 6.19405166, 11.05669718 ], [ 2.75148098, 0.18556377, 6.72887967 ], [ 10.11553573, 4.36178408, 0.37920574 ], [ 2.01225903, 3.75506894, 4.70816188 ], [ 1.95752926, 4.07759724, 10.33165145 ], [ 3.948439, 2.23633875, 10.53816719 ], [ 8.73694994, 0.59948519, 1.1787759 ], [ 5.51558058, 3.79639132, 0.76914125 ], [ 8.63275806, 9.28058814, 1.51294521 ], [ 11.27183471, 9.92205906, 11.11407796 ], [ 2.94453313, 5.27753708, 1.99766748 ], [ 2.35954286, 8.60196003, 10.88341226 ], [ 6.69126238, 4.25296385, 5.31292097 ], [ 10.22178211, 7.28824068, 3.58706313 ], [ 8.35685936, 10.43819194, 4.19546026 ], [ 1.13052504, 0.94576771, 9.87407705 ], [ 3.29217644, 10.97027774, 10.26034665 ], [ 9.93747393, 6.20981107, 8.91048592 ], [ 9.83555907, 4.95430827, 5.92705368 ], [ 8.58955667, 6.56830854, 1.19475148 ], [ 6.19404011, 9.7951861, 1.13726884 ], [ 6.27816837, 5.79022952, 2.66906166 ], [ 5.43981115, 8.22475883, 3.8890308 ], [ 1.95722517, 8.93885602, 5.29380643 ], [ 9.35119254, 0.70605933, 9.86798583 ], [ 6.59781387, 6.12084407, 11.0890844 ], [ 4.34468155, 8.8804557, 6.50000325 ], [ 0.13369063, 10.70663218, 8.20521275 ], [ 4.75207023, 4.290966, 9.43939548 ], [ 1.93789854, 1.11216256, 3.90271089 ], [ 1.61895684, 2.67730686, 7.6529642 ], [ 0.39140665, 6.36931608, 0.49216318 ], [ 3.38970077, 11.30348041, 1.44040866 ], [ 5.92962424, 0.77807471, 2.70491471 ], [ 4.47258312, 1.69728188, 5.10226757 ], [ 6.75239913, 6.8655281, 8.33554269 ], [ 6.55223338, 0.87540508, 10.16731427 ], [ 3.7840437, 6.50993586, 4.90120021 ], [ 0.35210953, 1.05287887, 6.22800667 ], [ 1.82668835, 7.42834372, 3.0269427 ], [ 8.78386969, 4.45131495, 3.01390816 ], [ 10.65005546, 3.04547116, 9.61324744 ], [ 2.75301035, 2.53852439, 1.7449462 ], [ 7.78592487, 3.26603135, 11.2648932 ], [ 11.27388354, 1.92724684, 1.32536817 ], [ 3.94932395, 10.52430163, 4.17198792 ], [ 7.98522731, 1.94181834, 5.3586595 ], [ 5.35546921, 8.2751384, 10.46887452 ], [ 6.6804285, 2.69866941, 8.25270589 ], [ 3.98750046, 3.32824067, 6.97243862 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2997" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1007462760600407939690271
10074627606004079396902715681285301836090754207933643168838689936415201338232974835678826116281028201492418785741560752571622717526594757325572594027999572
2025-04-16T15:44:05
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.368474
[ [ 0.01782201, -0.30906077, 0.37314033 ], [ 0.85471583, -0.43517877, 0.15678919 ], [ -0.21189258, -1.20366271, 0.86164608 ], [ -0.23218605, -0.04250802, -1.52360853 ], [ 0.81387966, -2.44560512, 1.55781564 ], [ 0.06779953, -0.85806767, 0.4971978 ], [ -0.90101046, 0.73090856, -1.67824635 ], [ -0.29833337, -1.26653175, 0.20688585 ], [ 0.0557277, -0.02236843, 1.13929615 ], [ 0.13707243, 0.12780599, -0.75237869 ], [ 1.07297929, 0.43320512, -0.07685091 ], [ -0.54470997, 0.99517074, -1.22772175 ], [ 0.42216178, 0.62615946, -0.66449048 ], [ -0.93072082, -0.05120929, 0.19107993 ], [ -1.45293171, 0.55104949, 0.44731561 ], [ 1.9159958, 0.3642455, -1.1046931 ], [ -1.05652795, 0.65329816, -0.53637753 ], [ 0.88297849, -0.46196817, 0.74440316 ], [ -1.51563475, 0.94352382, -0.83344556 ], [ 0.27246427, 1.09759264, 0.22212586 ], [ 0.93473339, 0.61035051, -0.83554134 ], [ 0.40780256, 1.58935222, 1.30666 ], [ -0.17896371, 0.99139655, 0.53868264 ], [ 0.88522058, -0.65064983, 2.42207403 ], [ 1.1084353, 0.65593055, -0.59973274 ], [ 0.55096945, -0.86079559, -0.39494629 ], [ 0.82514554, -0.75028685, 0.50624714 ], [ -0.33453681, -0.16041275, 0.21686182 ], [ -1.05533427, -0.68292757, -0.04270206 ], [ -0.08881023, 0.2179878, -0.70659961 ], [ 1.25531586, 1.51090922, 1.33047851 ], [ 1.50990305, -0.74113609, -0.29497995 ], [ -0.7983396, 1.12272063, 0.87885531 ], [ 0.26385446, -0.07710525, -0.17215164 ], [ 0.7529746, -1.07858537, -0.25664543 ], [ -1.03996493, 0.10525568, -0.62812401 ], [ 0.20265031, -0.63632887, -0.51245037 ], [ 0.60142711, 0.29503616, -0.09772769 ], [ -0.07687897, -0.13324598, 0.32200822 ], [ -0.7339371, -0.04289419, -0.12937282 ], [ 0.0915442, 0.0658876, -0.09282176 ], [ -0.36446463, -0.2001116, 0.45666693 ], [ -0.30309344, 0.07684272, 0.10390672 ], [ 0.01586845, -0.27107335, -1.18013015 ], [ 0.01515637, 0.22553215, 0.35295396 ], [ 0.16663319, 0.15418545, 0.47552105 ], [ 0.28573862, -0.36065538, 0.78428115 ], [ -0.32923528, 0.60058857, 0.68316465 ], [ 0.80930693, 0.5868136, -0.52413918 ], [ -0.09871364, 0.30587696, -1.22849328 ], [ 0.265619, 0.2295849, -0.43444005 ], [ -0.12306265, 0.70744919, -0.12137174 ], [ -0.89199181, 0.27975768, -0.42745813 ], [ -0.53224687, 0.4819421, -0.21866672 ], [ 0.79796619, 0.90883903, 0.45096301 ], [ -0.73957438, 0.00661092, 0.57756487 ], [ -0.2897879, -0.16689975, 0.38242714 ], [ -0.89605246, 0.21559068, -0.98555219 ], [ 0.07254087, 0.23129791, 0.12416727 ], [ 0.21529492, -0.27287302, -0.39677846 ], [ -0.02604627, 0.02552967, 0.72521649 ], [ -0.09839529, -0.25905317, -0.04573155 ], [ -0.41321866, -0.51597526, 0.43280864 ], [ -1.52242559, 0.70260265, 0.16531655 ], [ -1.27597104, -0.90809407, -0.85183372 ], [ 0.33808128, -0.74150057, 0.40420387 ], [ -0.43682202, 0.15618637, 0.12167054 ], [ 0.55840306, -0.37379364, 0.47817432 ], [ -0.42467392, 0.38642703, 0.12091672 ], [ 0.02126431, 0.08712758, 0.06412008 ], [ 0.13849767, -0.28185695, -0.64923644 ], [ 0.7618529, -1.01887938, 0.7115456 ], [ -0.88228469, -0.95646018, 0.34021704 ], [ -0.01443273, 0.80748098, -0.91282699 ], [ 0.33958552, -0.07610738, 0.17574772 ], [ -0.45608994, -0.53042599, -0.75708744 ], [ 0.12986845, -0.42088667, 0.43078042 ], [ -0.07045917, -0.73157378, 0.31934447 ], [ 0.17222724, 0.47828018, -0.510151 ], [ 0.80173658, -1.19943113, -0.45498071 ], [ 0.43165294, 0.26107456, -0.23775458 ], [ 1.77350466, 0.23077795, -0.60661411 ], [ -0.46081257, 0.29192419, -0.03947074 ], [ -0.84881968, -0.48389915, -0.2243598 ], [ -0.52092577, -0.70137943, 0.4862759 ], [ 0.06905926, -0.50706453, 0.18606802 ], [ -0.63430747, -0.20101283, 1.58039844 ], [ 0.16142711, 0.75775691, -0.003146 ], [ -0.06460383, 0.57867717, -0.99349389 ], [ 1.27239964, -0.17323142, 0.17514735 ], [ -0.4823376, -0.02343378, -1.59942967 ], [ -0.12410653, -0.51430103, 0.48121872 ], [ -1.01747195, 0.54535113, -0.11470608 ], [ -0.09998784, 0.23462104, -0.63733048 ], [ 0.97502951, -0.02990846, 0.3963797 ], [ -0.74008441, 0.64750495, 1.27474297 ] ]
[ [ 0.0244570512459696, -0.006811124609065323, 0.0023450819474097272 ], [ -0.006811124609065323, 0.028920950361180055, 0.0043201312515369844 ], [ 0.0023450819474097272, 0.0043201312515369844, 0.02146393601900698 ] ]
true
null
null
null
null
null
3.011673
1.07987
null
CO_6709906695221267160325693
6709906695221267160325693423671460306205266807071812977624640052909444819669980248340383525860106285636164840951978878926232694708570061393487107845420804
3479657848196729985537558809415707802254852802047088523238244995976325933993990354529744063934025647304614783572122328064870687492250542391222759261885724
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.16515234, 1.64049726, 8.89211199 ], [ 1.01457785, 10.41535565, 6.3803301 ], [ 1.95491734, 5.66099413, 4.12323029 ], [ 2.29604401, 7.01246649, 1.14195645 ], [ 11.02029896, 5.45877603, 10.22137572 ], [ 9.09421193, 8.69130873, 4.85881579 ], [ 7.51622886, 0.05075877, 7.84719474 ], [ 5.78920624, 2.53959186, 6.12883276 ], [ 9.71291838, 2.57599575, 0.21997117 ], [ 9.69747937, 0.72778578, 5.38917712 ], [ 1.35557729, 9.84907001, 9.7263763 ], [ 5.96150209, 6.42608517, 4.64241706 ], [ 4.49336106, 10.19138073, 5.92260898 ], [ 6.22316238, 2.73511363, 9.96798147 ], [ 5.35415317, 6.37203551, 9.54356254 ], [ 10.87271139, 5.96159125, 7.05365179 ], [ 7.37658399, 5.00710115, 1.2203029 ], [ 3.89004252, 0.98903719, 2.94533198 ], [ 8.45348751, 7.77387204, 8.28526758 ], [ 10.12507612, 6.03409936, 2.16364823 ], [ 2.45720654, 2.0431776, 5.92664933 ], [ 4.13182319, 9.49344446, 0.09139186 ], [ 0.50438018, 2.77314795, 3.46195838 ], [ 9.12778977, 10.67449488, 10.72513685 ], [ 2.70554928, 7.53611075, 7.0412014 ], [ 3.06804314, 1.25426153, 11.15695 ], [ 2.8870846, 4.189511, 8.51668216 ], [ 3.82019369, 4.23617742, 0.64490173 ], [ 7.26707549, 8.25142837, 0.38449075 ], [ 7.40785718, 11.11726337, 2.2495839 ], [ 3.37525944, 8.44918851, 3.72152395 ], [ 8.49553657, 3.89393921, 4.80872377 ], [ 1.04781331, 5.18463714, 8.51066368 ], [ 7.58276924, 7.39859006, 5.14012549 ], [ 5.77806068, 0.30403372, 6.64840484 ], [ 10.59191005, 10.07810538, 5.53598522 ], [ 3.7530721, 8.32080748, 1.80222592 ], [ 0.16065236, 4.86185472, 3.23706611 ], [ 10.0285071, 2.45343946, 4.26133809 ], [ 3.75090714, 6.0833215, 8.07848583 ], [ 9.79907973, 7.59393928, 6.67207511 ], [ 8.09601457, 9.53945717, 7.28677271 ], [ 1.24310566, 6.40420317, 5.97361882 ], [ 8.40417813, 8.64913719, 10.0945406 ], [ 9.32160882, 0.77092282, 7.3088182 ], [ 1.37185264, 8.60665738, 8.02858663 ], [ 3.3775573, 6.0187434, 10.95962944 ], [ 2.84245954, 0.00546945, 6.30943804 ], [ 9.63246553, 4.77403982, 0.43798731 ], [ 1.78354225, 3.84031554, 5.12551558 ], [ 2.73700464, 3.29010608, 10.41437349 ], [ 5.00141893, 1.40106272, 10.62609833 ], [ 8.84431262, 0.80349098, 1.15097783 ], [ 5.70187171, 3.90055635, 1.01177322 ], [ 8.5044612, 9.64985435, 1.05413532 ], [ 10.9078075, 9.79298477, 10.39279228 ], [ 2.88838014, 5.26148594, 2.15812349 ], [ 2.32740987, 8.57868109, 11.12691003 ], [ 6.54316249, 4.37194204, 5.2770353 ], [ 9.96540014, 7.52115643, 3.59775132 ], [ 8.47033512, 10.5849656, 3.95391491 ], [ 1.23512728, 0.94478011, 10.34656091 ], [ 3.29953068, 10.73489544, 9.99448491 ], [ 9.97907174, 6.31633241, 8.8673405 ], [ 9.7890201, 4.6928484, 6.15257599 ], [ 8.41663339, 6.937616, 1.38554418 ], [ 6.08649865, 9.79322042, 1.21335279 ], [ 6.15025739, 6.07167642, 2.74837102 ], [ 5.22056009, 8.48061465, 4.67114121 ], [ 2.26857223, 8.92345293, 5.47637161 ], [ 9.87135037, 1.16932456, 10.1269021 ], [ 6.7413066, 6.19390392, 10.96507091 ], [ 4.27494341, 8.87083544, 7.30081467 ], [ 0.55903189, 11.02479894, 8.22453564 ], [ 4.98838983, 4.28778398, 9.55809757 ], [ 2.11575788, 1.6319746, 3.87652263 ], [ 1.57284375, 2.6813574, 7.77841915 ], [ 0.3059492, 6.57741977, 0.50854333 ], [ 3.36827715, 11.13524643, 1.2936171 ], [ 5.91878062, 1.08415591, 2.75321984 ], [ 4.35689798, 1.79921645, 4.92447258 ], [ 6.67001789, 6.86848659, 8.22007542 ], [ 7.48523484, 11.18054436, 9.73275891 ], [ 3.76467719, 6.50793178, 4.79652954 ], [ 0.43546614, 1.07982134, 5.72610664 ], [ 1.64413087, 7.43361355, 3.07411974 ], [ 8.73651205, 4.58884188, 2.79252613 ], [ 10.9020377, 3.39671512, 9.97070396 ], [ 3.29591916, 2.41219423, 1.57213078 ], [ 7.75121611, 3.21996098, 11.13475869 ], [ 11.1642247, 2.44617246, 1.71797224 ], [ 3.78969114, 10.47013618, 3.86831041 ], [ 7.93045618, 2.06050343, 5.46145852 ], [ 5.36568031, 8.18161397, 10.57103682 ], [ 6.5124466, 2.25082245, 8.05051554 ], [ 4.02221941, 3.19898851, 6.94808167 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5726" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1008584449469226334163043
10085844494692263341630434743071443691405880530951407849304690985340510108834353361244814171532542342270935526371528048513628637950132063698942038506682481
2025-04-16T16:50:09
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.38336
[ [ -0.33335556, 0.33556173, -0.51087121 ], [ 0.67579275, -0.62640318, -1.06045159 ], [ -0.53598725, -1.40237313, 0.49116847 ], [ -0.72722696, -1.0734457, -2.03050316 ], [ 0.09036487, -1.16162558, 0.910312 ], [ 0.2469159, -1.30863431, 0.39171075 ], [ -0.54952291, 0.09644568, -2.28234272 ], [ -0.15840251, -1.25132578, 0.0798865 ], [ 0.31178892, 0.21209709, 1.36742877 ], [ 0.20718394, 0.17248935, -0.50048486 ], [ 0.31856418, 0.5816994, -0.7862928 ], [ -0.13168474, 0.8046314, -1.0024053 ], [ 0.05520696, -0.22142634, -0.19515504 ], [ -0.58935131, -0.18706228, 0.60704482 ], [ -1.60389406, 0.26699014, 0.19150605 ], [ 1.34305189, 0.41120679, -1.5946137 ], [ -0.55852775, 0.47735897, -0.14710431 ], [ 0.98372216, -0.07160202, 0.34463649 ], [ -1.14130515, 0.76318327, -0.93030434 ], [ 0.67206332, 0.62008484, -0.00842988 ], [ 0.2136293, 0.40620732, -0.88795039 ], [ -0.06971998, 1.54721002, 1.36641673 ], [ -0.39309094, 1.28483723, 0.06786033 ], [ 0.66618927, -0.31732399, 2.11664475 ], [ 1.5085816, 0.5657501, -0.90423168 ], [ 0.105623, -0.55944447, -0.44318142 ], [ 0.30485454, -0.78822563, 0.91355831 ], [ -0.6329408, -0.20100452, 0.48424914 ], [ 0.20086473, -1.06188653, 0.21611992 ], [ 0.06503991, 0.7850341, -0.46714773 ], [ 0.89931239, 1.40353952, 1.18298422 ], [ 1.30895104, -0.97855668, -0.84293222 ], [ -0.23138462, 0.61434201, 0.7097098 ], [ -0.03808052, -0.05906452, -0.32828016 ], [ 1.16525648, -0.374293, -0.0856996 ], [ -0.50717762, 0.08780505, -0.4673541 ], [ 0.69101116, 0.01595968, -0.69687071 ], [ 0.61194053, 0.24560746, 0.13255425 ], [ -0.33977786, -0.33512004, 0.21823407 ], [ -0.11800999, -0.25830403, 0.01971228 ], [ 0.15960077, -0.15935112, -0.45067004 ], [ -0.68639731, 1.10938719, 0.15047515 ], [ -0.3608896, 0.52856944, 0.20690465 ], [ -0.47064684, -0.48438343, -0.61928574 ], [ -0.28984154, 0.38565007, 0.20875123 ], [ -0.25428081, 0.97910326, 1.12583841 ], [ 0.2257792, 0.21761743, 1.24253911 ], [ -0.67455462, 1.0345301, 0.7622871 ], [ -0.03490109, 0.02709174, -0.50617992 ], [ 0.15839204, -0.5671213, -0.94321474 ], [ -0.17065523, -0.22292102, -0.82039543 ], [ 0.44828113, 0.59631923, -0.42205318 ], [ -1.06151977, 0.72411944, -0.21490034 ], [ -0.19338634, 0.31177669, -0.50311315 ], [ -0.07070454, -0.38456898, 0.17874686 ], [ 0.38995058, -0.05311278, 0.19728758 ], [ 0.08271576, -0.0296826, -0.29739384 ], [ -0.19521396, -0.21675065, -0.05759938 ], [ -0.789599, 0.1923395, 0.33535208 ], [ 0.11799632, 0.30047235, 0.27709192 ], [ -0.02707391, -0.14091289, 0.88173891 ], [ 0.77490075, -0.7495774, 0.87803354 ], [ -0.71338893, -0.60230741, 0.14303094 ], [ -0.80773238, -0.38864106, 1.84325294 ], [ -0.41744149, -0.27761243, 0.01346063 ], [ -1.20691734, 0.07687869, -0.41765132 ], [ -0.11281534, 0.04166441, 0.02010178 ], [ 0.49435603, 0.16041485, 0.69737527 ], [ -0.22271139, 0.20125639, -0.09670477 ], [ -0.35046678, 0.07096625, -0.17656373 ], [ 0.07769032, 0.12001002, -0.73058372 ], [ 0.92877729, -0.72967649, 1.00331078 ], [ -1.17041751, -0.725312, -0.09733271 ], [ 0.00050285, 0.32338751, 0.19941307 ], [ 0.41467009, 0.61557913, -0.1186589 ], [ 0.11315224, -0.53568166, -0.64361124 ], [ 0.18675215, -0.17581913, 0.49037549 ], [ 0.45783376, -0.32829685, 0.3244006 ], [ -0.0301347, 0.34621912, -0.37211776 ], [ 0.66251848, -1.38820244, -0.46625859 ], [ 0.73565445, 0.61839541, 0.26166887 ], [ 1.33519022, 0.05664588, -0.50474061 ], [ -0.37646484, 0.36195506, 0.66699923 ], [ 0.05815704, -0.29188665, -0.31160787 ], [ -0.21768249, -0.67943632, 0.46392079 ], [ -0.24280022, 0.22152025, 0.76310346 ], [ -0.849794, -0.02893793, 1.16414495 ], [ -0.05010862, -0.21826543, -0.26848484 ], [ -0.27032221, 0.47297402, -0.33239655 ], [ 1.02607754, -0.01606926, 0.08557347 ], [ -0.49594187, -0.16546647, -1.31758187 ], [ -0.02943665, -0.97852794, 0.37686661 ], [ -0.97562352, 0.47507526, -0.02407166 ], [ 0.30022302, 0.25408614, -0.74475136 ], [ 0.7781686, -0.24852718, -0.28242436 ], [ -0.11966894, 0.60640132, 1.14117891 ] ]
[ [ 0.02381816951675744, -0.005156816753370517, 0.004655361801669351 ], [ -0.005156816753370517, 0.026624407200936732, 0.002921084316948236 ], [ 0.004655361801669351, 0.002921084316948236, 0.019587383046651932 ] ]
true
null
null
null
null
null
2.409167
1.025166
null
CO_6929462696123889979393500
6929462696123889979393500457319142379371907473162886934977866465634600368063359873682791130423752526259646102696842151960378229057209642279092982318491471
9165406604987417578313416497988263146387128241405309791078426002434209086058746250415846029379963866561892734322356570370399868955216621433290413515107095
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.14780125, 1.63198389, 8.89867316 ], [ 1.01226039, 10.42396509, 6.41518966 ], [ 1.95972526, 5.65679879, 4.13380971 ], [ 2.30897692, 7.02582199, 1.13377572 ], [ 11.02801189, 5.45037131, 10.21672867 ], [ 9.10042312, 8.69224013, 4.85600244 ], [ 7.51511936, 0.06320711, 7.84294162 ], [ 5.79053893, 2.53627876, 6.13063801 ], [ 9.71984674, 2.57477012, 0.21046975 ], [ 9.68999008, 0.71483339, 5.37798987 ], [ 1.35548336, 9.85928269, 9.75632721 ], [ 5.94815916, 6.43884667, 4.62708965 ], [ 4.50384203, 10.20512268, 5.92142516 ], [ 6.21900024, 2.73656188, 9.97530398 ], [ 5.34917021, 6.36143728, 9.54959145 ], [ 10.87234329, 5.95491112, 7.04039633 ], [ 7.371911, 5.00507327, 1.22541117 ], [ 3.88811163, 0.98338, 2.94881695 ], [ 8.44664446, 7.77002996, 8.2904223 ], [ 10.1406513, 6.03415419, 2.17160067 ], [ 2.47497195, 2.04911078, 5.91519017 ], [ 4.13860857, 9.50156628, 0.09380132 ], [ 0.49836747, 2.77554245, 3.4695042 ], [ 9.11784526, 10.67217142, 10.72915974 ], [ 2.71260872, 7.53656496, 7.03932953 ], [ 3.07488947, 1.25867699, 11.15286604 ], [ 2.87254754, 4.19351769, 8.50203996 ], [ 3.82746749, 4.24601476, 0.6470352 ], [ 7.25084908, 8.25949127, 0.37932085 ], [ 7.39878696, 11.09930717, 2.23091155 ], [ 3.37113061, 8.45776079, 3.73503036 ], [ 8.50328893, 3.88870734, 4.80574761 ], [ 1.00006991, 5.21193853, 8.50369634 ], [ 7.59105772, 7.3737499, 5.13168599 ], [ 5.75339319, 0.28024925, 6.65649879 ], [ 10.56907783, 10.07872817, 5.52594803 ], [ 3.71276994, 8.30007145, 1.79488426 ], [ 0.1771773, 4.85128141, 3.21505381 ], [ 10.05420071, 2.46517053, 4.30832831 ], [ 3.68790622, 6.0771103, 8.09064538 ], [ 9.81468709, 7.6265881, 6.66504116 ], [ 8.08699964, 9.47430534, 7.31251946 ], [ 1.25233675, 6.36857025, 5.98327828 ], [ 8.41842096, 8.66461902, 10.10091483 ], [ 9.36053761, 0.70385165, 7.32091873 ], [ 1.39001414, 8.5863819, 8.00675198 ], [ 3.36420486, 5.96933409, 10.90101657 ], [ 2.86126535, 11.31664512, 6.31826795 ], [ 9.7149535, 4.78988114, 0.42682317 ], [ 1.76011761, 3.86933199, 5.11972085 ], [ 2.76645105, 3.31904946, 10.42573714 ], [ 4.97920088, 1.43271034, 10.66145729 ], [ 8.87206039, 0.75591094, 1.11069753 ], [ 5.68876807, 3.92726112, 1.08215126 ], [ 8.50876281, 9.69108293, 1.0757751 ], [ 10.87286388, 9.80615888, 10.40813555 ], [ 2.86912352, 5.24175779, 2.18653245 ], [ 2.28448028, 8.59425356, 11.05526093 ], [ 6.58874603, 4.3699554, 5.28025164 ], [ 9.96820806, 7.50889479, 3.57186137 ], [ 8.46447129, 10.60485587, 3.92638467 ], [ 1.21300587, 0.96916844, 10.30591275 ], [ 3.32758639, 10.75214548, 10.01621205 ], [ 9.98948767, 6.39539716, 8.79362216 ], [ 9.73010055, 4.70900684, 6.09948118 ], [ 8.48686074, 6.91729214, 1.3958237 ], [ 6.04977096, 9.78138376, 1.20816113 ], [ 6.1527516, 6.0048852, 2.7416365 ], [ 5.20968315, 8.47748373, 4.6422657 ], [ 2.33832499, 8.93633168, 5.50087879 ], [ 9.86304886, 1.15858483, 10.11612985 ], [ 6.74558837, 6.16944965, 10.94677357 ], [ 4.35554818, 8.85206248, 7.3131956 ], [ 0.5726397, 11.05590445, 8.19152914 ], [ 4.98026461, 4.24345722, 9.57474034 ], [ 2.08420701, 1.62646697, 3.86340244 ], [ 1.56889676, 2.66213557, 7.76308868 ], [ 0.29947867, 6.54870083, 0.50941061 ], [ 3.40517399, 11.13267916, 1.28336329 ], [ 5.92479468, 1.1016212, 2.73899275 ], [ 4.35146455, 1.77531586, 4.90188837 ], [ 6.67016461, 6.85721731, 8.23238702 ], [ 7.46196791, 11.13388575, 9.69178548 ], [ 3.70527341, 6.52049342, 4.84584821 ], [ 0.42494337, 1.05880604, 5.7303107 ], [ 1.66999714, 7.38733313, 3.02607191 ], [ 8.76167997, 4.55540554, 2.79747204 ], [ 10.94359994, 3.43168151, 9.99403513 ], [ 3.33575284, 2.39826047, 1.52595504 ], [ 7.75646984, 3.20834048, 11.16335811 ], [ 11.16457184, 2.46099083, 1.70343983 ], [ 3.77049582, 10.49778867, 3.87480292 ], [ 7.91245658, 2.0306998, 5.47705535 ], [ 5.32215501, 8.13394217, 10.61892683 ], [ 6.53401637, 2.25581617, 8.0791179 ], [ 3.98840875, 3.1995841, 6.93069341 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5734" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1008648643776996670379265
10086486437769966703792653254241402952305982572095767764665449430535252090762131457918839802273704492750899901827274775809386776356541192121510642648803328
2025-04-16T17:54:22
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-951.999326
[ [ -0.56162263, 1.52782755, -0.25874277 ], [ -0.3592229, -1.4931837, -0.15516558 ], [ 0.06493288, -0.49073152, -0.06604869 ], [ 0.6682571, 0.39225436, -1.26603728 ], [ -0.34891251, 0.24246788, 0.60342117 ], [ 0.22263298, -0.96784272, -0.79542705 ], [ 0.13882759, -0.53760665, -1.50113502 ], [ 2.33745622, -0.28120529, -0.4023356 ], [ -0.37596323, 1.42982036, -0.42421871 ], [ 0.62136858, -0.28779624, 0.69011936 ], [ 0.00513546, -0.80934716, -0.02444208 ], [ 0.11171723, 1.08739244, 0.51387981 ], [ 0.83104038, 1.09101559, -0.78594128 ], [ -0.4709239, -0.98113702, 0.21169079 ], [ -1.36935032, -0.15689833, -1.31137571 ], [ -1.82929454, 0.32705677, -1.10654492 ], [ 0.96144062, -0.11254916, 0.80661202 ], [ -1.20261415, -0.7470846, -0.37257678 ], [ -1.62811501, -1.99960955, 0.59080214 ], [ 0.15770211, -0.78703375, 0.06764963 ], [ 0.20512749, 1.58082276, -1.85770987 ], [ -0.51395699, 0.49548135, 0.13890916 ], [ -0.1695366, 0.7434267, 0.62146976 ], [ 0.39803177, 0.21635517, -1.80162382 ], [ -1.35535443, 0.03774442, -0.65422846 ], [ 0.47728264, -0.13050555, -0.48746559 ], [ 1.08936102, 0.36798321, 0.47243522 ], [ -0.20932037, 0.30923049, -0.50145095 ], [ -0.52099361, -0.78239307, 0.61655991 ], [ -1.60726233, 0.24987301, 1.41216307 ], [ 0.79635274, 0.06815728, -0.30869479 ], [ -0.81346091, 0.13786247, -1.04516162 ], [ 0.66186014, -1.01454137, 0.35351924 ], [ -0.55002951, 0.04352188, 0.17120665 ], [ 0.10845451, 0.07241011, -0.0288089 ], [ 0.62893321, -0.79876671, 0.03692419 ], [ -0.2285423, -0.13051796, 0.2315955 ], [ -0.52434229, 0.19785633, -0.78172422 ], [ -1.00553192, -0.94844863, 0.18289993 ], [ 0.35295747, -0.97898594, 0.96906141 ], [ 0.37818826, -0.77674343, 1.16287714 ], [ 0.00170954, 1.75097617, 0.17421823 ], [ 0.41020466, 0.33630309, 0.22072309 ], [ 0.34908883, 0.18311401, 0.08180406 ], [ -1.80527633, -0.25939937, 0.71880459 ], [ -0.14039103, 0.55535201, 0.53957365 ], [ 0.54555636, 0.44515334, -0.1588088 ], [ -0.43171574, 0.06315449, 0.87481448 ], [ -0.06814076, -0.61302918, 0.58066694 ], [ 0.05407227, -1.01206313, 0.29158717 ], [ 0.78894445, 0.4616427, -0.4787794 ], [ -0.40412566, -0.82443038, 0.08622896 ], [ 0.43162563, -0.13342175, -0.23705461 ], [ 0.77335191, -0.21302174, 0.61438845 ], [ 0.68666933, 0.89111603, 0.70817234 ], [ 0.15401671, -0.34846583, 0.21493709 ], [ -0.30306976, 0.12612746, 0.23627864 ], [ -0.06506445, 0.65888746, 0.7370581 ], [ 0.21379753, -0.47110029, -1.01843039 ], [ -0.06632028, 1.11361303, 0.50525425 ], [ -0.78934132, 0.32692761, -0.94999985 ], [ 0.18571679, -0.41995191, 0.55395012 ], [ -0.13788717, -0.06835353, -0.26008564 ], [ 0.81752658, -0.38566263, 0.02112015 ], [ 0.89388488, 0.96148332, 1.21722793 ], [ 0.77686593, 0.07941709, -0.14139677 ], [ 1.39404347, 0.14056971, 0.66317653 ], [ 0.34197087, -0.56770198, -0.45946718 ], [ -0.23161483, 0.67865264, -0.38227203 ], [ 0.2234105, -0.55765281, -0.59017858 ], [ 0.1948384, -0.35267137, 0.38271453 ], [ 1.15544342, -0.29033473, 0.99040983 ], [ 1.42167629, 0.37634808, 0.44619065 ], [ -0.5207275, -0.20140908, 0.59224938 ], [ -0.20309035, -0.10933708, -0.64718872 ], [ 0.14324092, 0.3953435, 0.60105568 ], [ -0.83494621, -0.37593893, -0.40400696 ], [ -0.87120306, -0.52506266, -0.37014127 ], [ 0.32477313, -0.12932089, 0.16427451 ], [ 0.71086713, -1.05436983, 0.16479096 ], [ -0.12301875, 0.50877062, -0.0021022 ], [ 0.4120967, 1.11737503, 0.14454384 ], [ -0.36002969, 0.63859155, -0.11770115 ], [ -0.35005505, -0.18354233, 0.14939843 ], [ 0.86397839, 0.67565071, 0.37295845 ], [ -0.06716993, 0.19329909, 0.0197153 ], [ -0.72396975, -0.19996881, 0.49751328 ], [ 0.51145585, -0.07094403, 0.31476509 ], [ 0.94388654, 0.37442732, -0.87284713 ], [ 0.02297996, 0.42495508, -0.24101153 ], [ -0.65241348, 0.24521668, -0.12224004 ], [ 0.61426034, -0.05652952, -0.2780488 ], [ -0.64885916, -0.14246785, 0.21369857 ], [ -0.46552851, 0.58002165, -0.65242525 ], [ 0.06167977, -0.36000732, -0.21946519 ], [ -1.78452718, 0.24424235, 0.67682477 ] ]
[ [ 0.03544610471325135, 0.002309085048409165, 0.0046367908903143075 ], [ 0.002309085048409165, 0.039988361163333735, 0.006527083109462884 ], [ 0.0046367908903143075, 0.006527083109462884, 0.03176774595211969 ] ]
true
null
null
null
null
null
2.645419
1.075784
null
CO_1254591871588365770839432
12545918715883657708394320219930339827802727913315582340378428506995564903039703679378835261727108637124581266906877664733297510165384856546353866701600564
6765878464957739994654144294708489825869850206100177414212576960025722634316391678450751846498912651452763404600014321382597781918797969302695600754316487
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.05933071, 1.42080095, 8.28794634 ], [ 1.08966989, 10.39508674, 6.20241457 ], [ 2.01939824, 5.61985007, 3.97166979 ], [ 2.09255485, 7.25120902, 0.81665195 ], [ 11.15281811, 5.01466532, 10.1178499 ], [ 9.17256574, 8.62096207, 4.69204638 ], [ 7.88044051, 0.48839486, 8.31479851 ], [ 5.64597261, 2.62452543, 6.74502654 ], [ 9.83871457, 2.25276886, 0.05268287 ], [ 9.80333986, 0.84535967, 5.06108861 ], [ 1.36723596, 9.88545838, 9.6118854 ], [ 5.82760288, 6.39939445, 4.46625489 ], [ 4.62148651, 10.62602083, 6.05371002 ], [ 5.90024762, 2.38953195, 10.58811351 ], [ 5.24735958, 6.4503337, 9.74823474 ], [ 10.88826731, 6.05409069, 6.90069786 ], [ 7.15225208, 4.66496343, 1.34849836 ], [ 4.21749669, 1.14544153, 3.14834496 ], [ 8.50066116, 7.96004432, 8.30824561 ], [ 10.1690887, 5.84847452, 2.10193198 ], [ 2.46897193, 2.02492978, 6.01640826 ], [ 4.63295382, 10.12346755, 0.14965476 ], [ 1.07958228, 2.6718578, 3.01768736 ], [ 9.34693932, 10.26080867, 11.31189906 ], [ 2.90931329, 7.53453345, 6.65334804 ], [ 2.28202131, 1.23161568, 0.2087753 ], [ 2.68829324, 4.35665168, 8.61607688 ], [ 3.47549005, 4.21796279, 0.54232273 ], [ 7.14828617, 8.03674379, 0.52120377 ], [ 7.52578058, 11.04966583, 2.31205108 ], [ 3.41943415, 8.63389385, 3.42460247 ], [ 8.28542472, 4.07857792, 4.7711441 ], [ 0.83009152, 5.35602606, 8.27063524 ], [ 7.48159613, 7.52627161, 4.80881044 ], [ 6.10492729, 0.38817603, 7.01129819 ], [ 10.58562623, 10.24605295, 5.25850502 ], [ 3.33387429, 8.88197624, 1.38691856 ], [ 0.39027358, 4.72310748, 3.10229396 ], [ 10.82029714, 1.96993534, 3.83084811 ], [ 3.49580915, 6.29691356, 8.04465012 ], [ 9.66340801, 7.83322789, 6.47096764 ], [ 8.0313652, 9.82296355, 7.92872083 ], [ 1.13962177, 6.44542415, 5.75761095 ], [ 8.35480837, 8.65561248, 10.33313585 ], [ 9.52391926, 1.10695334, 7.18676325 ], [ 1.72016406, 8.83877054, 7.60328094 ], [ 3.42059691, 6.1543741, 11.18734379 ], [ 2.9282154, 0.08879468, 6.60186667 ], [ 9.9709301, 4.34982879, 0.27462628 ], [ 2.1303304, 3.73023603, 4.774983 ], [ 1.62778278, 4.11963588, 10.49163468 ], [ 3.74635005, 2.34254989, 10.73232839 ], [ 8.95713772, 0.57036779, 1.23159212 ], [ 5.37626619, 3.76030591, 0.84394722 ], [ 8.48589966, 9.25713529, 1.49008761 ], [ 11.18782722, 10.05434607, 10.97579331 ], [ 3.01008931, 5.17515046, 2.23059206 ], [ 1.72604013, 8.08254226, 10.32275005 ], [ 6.60564553, 4.26330444, 6.07170916 ], [ 10.02504003, 7.25752468, 3.47745097 ], [ 8.45276457, 10.61113154, 4.10504795 ], [ 0.99175028, 0.97612501, 9.95324682 ], [ 2.9900743, 10.76101651, 10.40085926 ], [ 9.87881246, 6.46686646, 8.79666098 ], [ 9.78103402, 4.72317738, 5.81657945 ], [ 8.18248012, 6.48839895, 1.41401488 ], [ 6.0799104, 9.74201685, 1.47113588 ], [ 6.48336444, 4.96657229, 3.33873319 ], [ 5.16401135, 7.60794317, 3.15439607 ], [ 2.21401953, 9.19238101, 5.05225315 ], [ 9.05147595, 0.61090367, 9.96631716 ], [ 6.34053789, 6.01764228, 11.26265018 ], [ 4.45005805, 8.73073387, 6.41303398 ], [ 0.29984088, 10.7597953, 8.04862747 ], [ 4.54686147, 4.46464371, 9.75195661 ], [ 2.21087626, 1.20379654, 4.00486152 ], [ 1.7167499, 2.68534801, 7.87381227 ], [ 0.26370663, 6.35878232, 0.60065428 ], [ 3.59559757, 0.16776029, 1.42831176 ], [ 6.11646814, 1.20969187, 2.57056527 ], [ 4.57954553, 1.63762998, 5.23141255 ], [ 6.82426667, 6.80507962, 8.49491379 ], [ 5.95115186, 0.34955563, 10.7499591 ], [ 3.74927886, 6.51551997, 4.94871918 ], [ 0.49404955, 1.10077409, 6.13387282 ], [ 1.85861491, 7.42766168, 2.92364971 ], [ 8.92313094, 4.36088043, 2.7530738 ], [ 10.41635208, 2.99014137, 9.5101074 ], [ 2.81012421, 2.51608145, 1.89418245 ], [ 7.71973717, 2.88481767, 0.23691417 ], [ 0.39419383, 1.9352446, 1.08880726 ], [ 4.30656849, 10.55152688, 4.04481541 ], [ 8.31147238, 2.17483163, 4.88594961 ], [ 5.41848814, 8.32451122, 10.71270527 ], [ 6.6105604, 2.33130543, 8.66762804 ], [ 3.97907116, 3.37778367, 7.14133957 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_229" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1008761113258212375104327
10087611132582123751043273864923405329443080699692798557539620960586020282724442069824390971611455806245043814706124111481256680825908933024905180619911396
2025-04-16T20:04:47
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.969042
[ [ -0.40656683, 0.87239725, 0.44873527 ], [ 0.92542267, -0.3584748, -1.62393602 ], [ 0.56512419, -0.27531409, -0.02654461 ], [ -1.40618709, -0.12527159, 0.31772076 ], [ 1.18249878, 0.06214677, 0.096241 ], [ 0.41792298, 0.45836881, -0.53700113 ], [ -0.41007026, 0.06987686, 1.21155609 ], [ 0.01283811, 0.04912166, 0.17570877 ], [ 0.54776858, 0.00151827, 0.59479 ], [ 1.14220674, 1.03362859, 0.78851196 ], [ 0.28699701, -0.86642826, 0.06898524 ], [ 0.27413044, -0.60033685, -1.05049558 ], [ 0.02435521, 0.57300032, -1.4045248 ], [ 0.78575727, 0.45803199, -1.16466346 ], [ -0.03512853, 0.30596704, -0.82974916 ], [ -0.05711445, -1.97187471, 0.18328447 ], [ -0.37379079, 0.65091527, -0.38153404 ], [ -0.82895439, -0.03546622, -1.15690778 ], [ -0.39350266, -1.89875983, -0.40911563 ], [ 0.85713461, -0.79399826, -0.0157525 ], [ -0.55108718, -0.25883533, -0.63640609 ], [ -0.08952163, 0.17610861, 0.10982282 ], [ -0.00185477, -0.2914397, -0.34412924 ], [ 0.26375208, 0.79266653, -0.52703746 ], [ 0.91047192, -0.18662662, 1.4012235 ], [ 0.32557791, 1.19218616, -0.27519863 ], [ -0.13203848, 1.69327592, -0.05794267 ], [ 1.47018283, -1.64954375, -1.15079972 ], [ 0.30026228, -1.1262244, 0.9940158 ], [ -0.41527215, -0.61729503, -0.58389406 ], [ -0.02160174, -0.89576411, 0.37723171 ], [ 0.08349649, 0.13992864, 0.59640407 ], [ -0.83649619, -0.19106039, -0.07064682 ], [ -0.54181889, -0.11314775, 0.1184614 ], [ 0.82737006, -0.49197656, 0.68438248 ], [ -1.11112487, 0.12162674, -0.90545957 ], [ 0.09985412, 0.90865443, -0.29587791 ], [ -0.68884045, 0.9052152, -0.31202225 ], [ 0.07945407, 0.59819004, -0.3132799 ], [ 0.57780715, -0.6506458, 0.50068042 ], [ -0.06890004, 0.11997398, 0.74172558 ], [ -0.17161641, 1.84157374, -1.27373687 ], [ -0.74391853, -0.36614702, 0.37937361 ], [ 0.22319069, 1.63523707, 1.26738499 ], [ -0.63214086, -0.26267883, -0.58471997 ], [ 0.27284893, 0.54873405, -0.13099546 ], [ 0.3175184, 0.78675827, -0.46686211 ], [ 0.39796459, 0.04175635, 0.27616762 ], [ -0.22036557, 0.19293594, 0.47347195 ], [ -0.09735095, -0.34542939, 0.17742441 ], [ -0.33317041, -0.25754927, 1.30809566 ], [ -0.28645327, -0.84236731, -0.01167727 ], [ 0.1383982, -0.29031814, -0.06518217 ], [ 0.05198769, 0.64746719, -0.64951453 ], [ -0.59731656, 0.73835473, 0.16499173 ], [ -0.22910593, 0.31328242, 0.28516486 ], [ -0.92450294, 0.32453281, 2.17324676 ], [ -0.16215712, 0.75371574, 0.09760407 ], [ 0.64104245, -1.69722155, 0.39436613 ], [ -0.01000612, -0.10443823, -0.50441145 ], [ -0.04149447, -0.18083877, -0.60218881 ], [ 0.40495811, -0.34136916, 0.15194447 ], [ -0.18508353, -0.42393455, 0.52985774 ], [ -0.2250431, -0.5521886, -0.73002546 ], [ -0.34922173, 0.76461561, -0.27654524 ], [ -0.41555888, -0.52955089, -0.15946881 ], [ 0.7721841, -0.19124114, -0.58522934 ], [ 0.21527627, 0.43728947, 0.73228787 ], [ -0.94140188, 0.68891273, -0.00575662 ], [ -0.39635782, 0.26862533, 0.20793353 ], [ -0.35517155, -0.63882515, 0.48323804 ], [ -0.11697011, -0.01180122, 0.50687189 ], [ -0.30198096, -0.06517997, 0.22611077 ], [ -0.38832381, 0.0218388, 1.21815471 ], [ 0.02355603, -1.24551468, 0.06909059 ], [ -0.29280414, 0.56716657, -0.38337956 ], [ -0.68068004, -0.98610996, -0.95954792 ], [ -0.65920963, -0.17292138, -0.48925843 ], [ -0.12562721, -0.31079769, -1.00392351 ], [ 1.30078807, -0.05378478, 0.20876319 ], [ 0.31797662, 0.81096381, 1.21408331 ], [ 0.19305278, -0.38701008, -0.19230616 ], [ 0.47009055, -0.60213511, -0.16450572 ], [ -0.17988724, -0.22113885, -0.20090202 ], [ -0.16483911, -0.29936437, 0.76648368 ], [ 0.16178046, 0.50626541, -0.97277148 ], [ -0.66972051, 0.18289237, 0.00446694 ], [ 0.70824101, 1.04957307, 0.09387077 ], [ -0.46201626, -0.48504856, 0.068542 ], [ 0.42412763, -0.67513053, 0.27911526 ], [ -0.62225559, -0.47537892, -0.25146741 ], [ 0.76432203, 0.68445441, 0.33565537 ], [ -0.19040381, 0.61171246, 0.67584077 ], [ -0.26276532, 0.76059839, 1.19957875 ], [ -0.54911282, 0.35415003, -0.41582347 ], [ 1.60878868, -0.25296407, -0.26683351 ] ]
[ [ 0.031573585161129826, -0.0051025019800363825, 0.008813864742920108 ], [ -0.0051025019800363825, 0.023317249880569473, 0.009582327753811648 ], [ 0.008813864742920108, 0.009582327753811648, 0.03276927718105423 ] ]
true
null
null
null
null
null
2.491339
1.036667
null
CO_9114152425611493354936367
9114152425611493354936367114892117286793149899298201071109406718846830992196762642966128223939132718135248937103574862080793297388438363446730387488780772
7533543972949424222206481599798607189812811527834438162802925150433505270860050651205498377558573698110450386224684659893917859043811569029713866219966834
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.32137985, 1.52923982, 8.62112839 ], [ 1.10193775, 10.36425121, 6.43377533 ], [ 1.93984598, 5.67241703, 4.05449764 ], [ 2.39378643, 6.96638683, 0.92594235 ], [ 10.83597792, 5.31497139, 10.23942902 ], [ 9.22562735, 8.57379658, 4.88756271 ], [ 7.54489897, 0.28824633, 7.84155081 ], [ 5.80054882, 2.49885283, 6.17533785 ], [ 9.64927202, 2.5366012, 0.14560954 ], [ 9.67044015, 0.59930357, 5.34497363 ], [ 1.36374873, 9.98000359, 9.67317238 ], [ 6.00068239, 6.4874126, 4.61574526 ], [ 4.46737583, 10.22774383, 6.02956844 ], [ 6.09119282, 2.85366095, 10.18535499 ], [ 5.21138723, 6.44972315, 9.49815132 ], [ 11.02709556, 6.16097946, 7.12233798 ], [ 7.29422382, 4.99646259, 1.29193806 ], [ 3.89309969, 0.96245727, 3.08453138 ], [ 8.37854332, 7.90379502, 8.22988624 ], [ 10.12751639, 6.17141975, 2.16523256 ], [ 2.42007654, 2.11739342, 5.96456073 ], [ 4.19033919, 9.51908958, 0.18188314 ], [ 0.53704067, 2.76521591, 3.36541848 ], [ 9.16232609, 10.53077171, 10.85495334 ], [ 2.84084213, 7.53614939, 6.75885245 ], [ 2.97644009, 1.08730314, 11.17031083 ], [ 2.88031236, 4.13062985, 8.63212417 ], [ 3.65502662, 4.11801247, 0.77975999 ], [ 7.13911898, 8.21599871, 0.29800356 ], [ 7.4401285, 11.07887296, 2.31166157 ], [ 3.60548023, 8.52744762, 3.61967944 ], [ 8.64205702, 3.90437747, 4.88171984 ], [ 1.02351211, 5.37227581, 8.71362046 ], [ 7.77034435, 7.30938514, 4.94218157 ], [ 5.79455594, 0.39068892, 6.48424645 ], [ 10.66864294, 10.07731843, 5.58123986 ], [ 3.97714808, 8.01153554, 1.68319698 ], [ 0.29886076, 4.80682958, 3.21935995 ], [ 10.09557442, 2.26713893, 4.27723265 ], [ 3.5645657, 6.20028235, 8.09963085 ], [ 9.83542073, 7.65694744, 6.59561401 ], [ 7.91975326, 9.6082604, 7.52412579 ], [ 1.27560788, 6.45463055, 5.87608112 ], [ 8.3166842, 8.52592606, 10.06566429 ], [ 9.42337946, 0.95230542, 7.36995518 ], [ 1.47246789, 8.66838463, 7.87594359 ], [ 3.33915114, 5.77522659, 10.9424322 ], [ 2.88239134, 0.10782492, 6.52000443 ], [ 9.67200261, 4.75472713, 0.4665644 ], [ 1.95965717, 3.75319763, 4.8124428 ], [ 2.84111948, 3.16248922, 10.32964317 ], [ 4.87727458, 1.54973634, 10.77843547 ], [ 8.59951625, 0.87447503, 1.12561799 ], [ 5.59296584, 3.80904666, 0.97958109 ], [ 8.55047844, 9.55584117, 1.16581456 ], [ 10.94796, 9.6754852, 10.48648291 ], [ 2.94124801, 5.28161991, 2.10364172 ], [ 2.3944969, 8.49373495, 10.92409373 ], [ 6.63871728, 4.63931185, 5.39138548 ], [ 10.25527294, 7.5511215, 3.63155236 ], [ 8.46325234, 10.64137362, 4.19643868 ], [ 1.22970507, 0.81076036, 10.11510917 ], [ 3.36656684, 10.72173266, 10.03163814 ], [ 9.97552378, 6.57945048, 9.00153778 ], [ 9.99492257, 4.64280408, 6.24026943 ], [ 8.42330819, 6.94324203, 1.44795074 ], [ 6.00011014, 9.74445679, 1.27454097 ], [ 6.14285738, 5.82257199, 2.75878933 ], [ 5.44101469, 8.48985673, 4.52753654 ], [ 2.50147211, 9.03934155, 5.39646191 ], [ 10.00592663, 1.01308847, 10.16958381 ], [ 6.63080529, 6.19051809, 11.08164859 ], [ 4.43818139, 8.74227211, 7.22000574 ], [ 0.4055133, 10.93910924, 8.11908312 ], [ 5.09284002, 4.43406321, 9.42640196 ], [ 1.95209141, 1.3377755, 3.91635235 ], [ 1.52599526, 2.77222063, 7.94066761 ], [ 0.39405629, 6.37729639, 0.67845046 ], [ 3.35882785, 11.06842202, 1.38255476 ], [ 5.81866409, 0.80326189, 2.61173652 ], [ 4.38546918, 1.91917068, 4.81496284 ], [ 6.70125947, 6.90613684, 8.25997968 ], [ 7.55412565, 0.00241875, 9.75150524 ], [ 3.7887935, 6.60087726, 4.91494545 ], [ 0.43977522, 1.09752501, 5.97475755 ], [ 1.854182, 7.4366288, 3.11348642 ], [ 8.83750322, 4.65312224, 3.02673163 ], [ 10.50935659, 3.324656, 9.72257025 ], [ 3.1775394, 2.34253868, 1.60562025 ], [ 7.75878991, 3.36008827, 11.15825924 ], [ 11.244972, 2.57794194, 1.50646493 ], [ 3.80363623, 10.46425875, 3.94794707 ], [ 7.73311681, 2.07271306, 5.30418838 ], [ 5.39072168, 8.30910722, 10.32796119 ], [ 6.64370795, 2.20325295, 8.19131592 ], [ 3.82960175, 3.20239236, 7.06342409 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5171" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1008857885091028528671957
1008857885091028528671957203619620222903621031088493924781731281037967451037911063876949869737592471889272063373944571908635909285264317330638411335621996
2025-04-16T17:04:26
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.051698
[ [ -0.39882275, 0.18491165, -0.60329801 ], [ 0.11520312, 0.04862719, -0.3190265 ], [ 0.46101284, 0.4383162, -1.73871029 ], [ -1.03855856, -0.50901436, 1.3682753 ], [ -0.31928664, 0.11962777, -0.0133531 ], [ -0.43406731, -0.08830814, 0.11563531 ], [ -0.02760001, -0.5045737, -1.03312176 ], [ 0.53791258, -0.99438749, 0.43021183 ], [ -1.06192023, 1.31993685, 0.65801224 ], [ 0.2082314, 0.62717839, 0.92311293 ], [ 1.64053995, 0.70389342, 1.65304866 ], [ -0.14031621, 0.57304449, -0.57796335 ], [ 0.44867561, 0.23023384, -0.18260886 ], [ 2.74229305, -0.21091139, 0.90313226 ], [ 1.01318386, -0.32795685, -0.09205925 ], [ -1.06916522, 0.38487113, 0.09798483 ], [ -0.88015189, 0.85131117, -1.1730558 ], [ 0.17091092, -0.07636425, -0.01911991 ], [ 0.71278818, -0.53024742, -0.28140819 ], [ -0.2172895, 0.72046045, -1.20824069 ], [ 0.08144315, 0.12707722, 0.09426991 ], [ -1.31354423, 0.23984098, -0.15342204 ], [ -0.18665787, -0.63756175, -0.43001902 ], [ 0.77699462, 1.46003978, -0.98396939 ], [ 0.41952021, 1.0398617, -0.20931904 ], [ 0.07531573, -0.89611089, 0.50946975 ], [ -0.29753852, -0.2032796, 0.65840347 ], [ 0.22527194, -0.29887698, 1.41131942 ], [ -0.25206694, -0.11787206, -0.10069775 ], [ -1.0577346, 0.01782383, -0.00808376 ], [ 0.16762138, -0.99233841, 0.50270495 ], [ -0.22473172, -1.03753841, 0.38840487 ], [ 0.07407411, 0.36539631, 0.21745277 ], [ 0.24272048, 0.21520032, -0.76093774 ], [ -0.00924182, -0.34144725, -0.24009812 ], [ 0.16125165, 0.23996958, 0.38583349 ], [ 0.62419359, 0.47975447, -1.6736951 ], [ 0.14800707, 1.27504181, 0.11660343 ], [ 0.3592996, 0.50559023, -0.45711608 ], [ -0.65445847, 0.03865855, -0.12358278 ], [ 1.05460934, -0.40084617, 0.72082823 ], [ -0.27777872, 1.06358854, 0.26869245 ], [ -0.33788499, 0.61584769, 0.45465258 ], [ -0.83534608, -0.50320698, 0.09346515 ], [ -0.04717398, -0.00966234, -1.08174194 ], [ 0.05541672, -0.11964577, 0.65852289 ], [ 0.71087973, -0.26256735, -0.57621166 ], [ 0.20235006, 0.48759802, 0.22433778 ], [ -0.48139802, -0.44413587, 0.8073945 ], [ 0.06742038, 0.24043331, 0.0706611 ], [ -0.23932671, -0.00075629, -0.60189157 ], [ -0.4269915, -0.06887709, -0.27383894 ], [ 0.38199823, 0.99206238, -0.16750453 ], [ -0.37850302, 0.11982456, -0.20212616 ], [ -0.20052645, -0.40998183, 0.30082515 ], [ 0.25093924, -0.70238811, -0.49304601 ], [ -0.53484075, -0.13855023, -0.1686309 ], [ 0.15201094, -0.40077941, 0.12937546 ], [ 0.85947259, 0.29949868, 0.15687651 ], [ -0.27775882, -0.95670745, -0.91638245 ], [ 0.46784796, 0.05958815, 0.54279204 ], [ -0.49310848, 0.4507413, -0.36768693 ], [ -0.06330005, 0.18627479, 0.42872328 ], [ 1.39585564, -0.23750515, -0.8921231 ], [ -0.58284687, -0.48715529, -0.37410008 ], [ 0.53006353, -0.39538335, 0.21933111 ], [ 0.0749553, -0.36804244, -0.34984036 ], [ 0.5413934, -0.53116642, -0.22504957 ], [ -0.47070527, -0.57875225, 0.16231534 ], [ 0.36167674, -0.53400213, -0.80026067 ], [ 0.04566631, -0.50282825, 0.38227382 ], [ -0.42387248, 0.81115831, -0.38723482 ], [ -0.66051859, -0.37457401, 0.43967245 ], [ -0.47862082, 0.59702067, 0.07271963 ], [ -0.82249562, 0.75155587, -0.35289472 ], [ 0.12946972, -0.54003387, 0.15518251 ], [ 0.01703882, -0.05799865, 0.60440372 ], [ 0.80987879, 0.01634891, 0.42056005 ], [ 0.45437724, -0.66242702, -0.57918184 ], [ -0.90077386, 0.13015181, -0.05918074 ], [ -0.15424051, 0.52461965, -0.36966232 ], [ -0.50038791, -0.29418195, 0.35562579 ], [ -0.44699734, -0.13600483, -0.19452246 ], [ -0.17649674, -0.62851885, 0.0235595 ], [ 0.40964861, -0.37433365, 0.47078918 ], [ -0.66615719, -0.38546233, 0.84013519 ], [ 0.19412322, -0.39063165, 0.43762693 ], [ 0.3473485, -0.16035065, -0.01805384 ], [ -0.37492856, 0.58952375, -0.29517427 ], [ 0.93057172, -0.06689398, 0.35371793 ], [ 0.18486437, 0.01607883, 0.12178406 ], [ -0.24226519, -0.59268451, 0.08914339 ], [ 0.48394736, 0.69428123, 0.25913822 ], [ -0.09807063, -0.5374246, 0.82261287 ], [ -0.09951679, -0.10190391, -0.37511763 ], [ -1.2473158, 0.22741154, 0.92477187 ] ]
[ [ 0.056329212789871214, -0.0010472764851369375, 0.0015100199557224747 ], [ -0.0010472764851369375, 0.038760150331610684, 0.006518287350108362 ], [ 0.0015100199557224747, 0.006518287350108362, 0.04300154264864929 ] ]
true
null
null
null
null
null
2.894875
0.9144
null
CO_8890864609293652031829586
8890864609293652031829586247550526617524215322076181384411005330679884675456834785560965778802647891311946880927711295669400617159767383003961822556279099
6735121051325389360574692337656965165485031667242341853780366860548198604847668659157070378636635185032419919934591078213589603371779857023690239048928270
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.21582945, 1.3973507, 8.36116583 ], [ 0.91162101, 10.25951201, 6.35531411 ], [ 2.05376201, 5.59290375, 4.0209769 ], [ 2.28819184, 7.21794195, 0.89209011 ], [ 11.15637808, 5.06909339, 10.19476226 ], [ 9.17284955, 8.50389303, 4.82761466 ], [ 7.58334252, 0.53524459, 8.46532032 ], [ 5.90019619, 2.68304222, 6.32956023 ], [ 9.73662172, 2.23368865, 11.27035008 ], [ 9.52223206, 0.66351879, 5.31640152 ], [ 1.33888047, 9.95982974, 9.62533007 ], [ 5.9376493, 6.57189684, 4.54100489 ], [ 4.52348793, 10.8185669, 6.05165778 ], [ 5.9260407, 2.70356321, 10.21984793 ], [ 5.1652968, 6.52798418, 9.65876085 ], [ 10.9681982, 6.05538736, 7.07522212 ], [ 7.26567777, 4.77681273, 1.37904713 ], [ 4.02814409, 1.10350531, 2.98705566 ], [ 8.33722864, 7.99570646, 8.33184223 ], [ 10.27273506, 5.88265713, 2.16072034 ], [ 2.43367585, 2.06456916, 5.86308703 ], [ 4.32110056, 9.72490674, 0.18791148 ], [ 0.70894077, 2.60142368, 3.06562201 ], [ 9.46659728, 10.2216602, 11.30915062 ], [ 2.87947341, 7.54697251, 6.69189503 ], [ 2.47913511, 1.29856698, 11.32096803 ], [ 2.88939515, 4.25627185, 8.43311936 ], [ 3.6252606, 4.25001896, 0.46987354 ], [ 7.29291888, 8.02190152, 0.46117799 ], [ 7.47923335, 10.92362299, 2.34277036 ], [ 3.55055241, 8.68915283, 3.73102627 ], [ 8.62132575, 3.87074852, 4.80225641 ], [ 0.9924765, 5.23103936, 8.37367309 ], [ 7.5653155, 7.37153509, 5.32312754 ], [ 5.99704062, 0.52740919, 7.01952729 ], [ 10.48450613, 10.08491399, 5.30172443 ], [ 3.58414532, 8.6252494, 1.75161512 ], [ 0.28277302, 4.58478726, 3.02400891 ], [ 10.22902112, 2.14855852, 4.15115741 ], [ 3.73010959, 6.24595936, 8.08231204 ], [ 9.70662866, 7.74491619, 6.69074746 ], [ 7.91571144, 9.84215604, 7.94202716 ], [ 1.35173102, 6.24306443, 5.88636428 ], [ 8.58632956, 8.66723128, 10.31214004 ], [ 9.31562161, 1.10653109, 7.40083093 ], [ 1.65787826, 8.73925289, 7.79016053 ], [ 3.60733941, 6.22841951, 11.13024715 ], [ 2.70221352, 0.03296899, 6.61125343 ], [ 10.08168212, 4.39695712, 0.39562668 ], [ 1.99508796, 3.65838311, 4.66526208 ], [ 2.07889662, 3.94430439, 10.44815345 ], [ 4.07739773, 2.16537225, 10.71236663 ], [ 8.82048782, 0.46106062, 1.15712989 ], [ 5.54467612, 3.74869278, 0.88683523 ], [ 8.62423574, 9.26387977, 1.51230543 ], [ 0.02644918, 10.03092789, 11.19069903 ], [ 3.02429396, 5.26862197, 2.14362563 ], [ 2.3679001, 8.60298615, 10.78156696 ], [ 6.6325488, 4.33220794, 5.31120488 ], [ 10.20960159, 7.3479848, 3.68131888 ], [ 8.27625832, 10.48742258, 4.14074113 ], [ 1.119677, 0.78313812, 9.8936254 ], [ 3.21605568, 10.85667373, 10.1667436 ], [ 9.86311446, 6.25081906, 9.05093836 ], [ 9.94245723, 4.76459743, 6.05632964 ], [ 8.46617729, 6.60677362, 1.35056793 ], [ 6.16856901, 9.77307229, 1.17880626 ], [ 6.18133821, 5.73554506, 2.822031 ], [ 5.51901525, 8.32606541, 3.71908118 ], [ 2.06166426, 9.00749928, 5.28184537 ], [ 9.46936747, 0.66499922, 9.91325373 ], [ 6.57687028, 6.0781499, 11.19023384 ], [ 4.48444335, 8.87856615, 6.37039307 ], [ 0.06391884, 10.59459685, 8.16427511 ], [ 4.77164328, 4.3598406, 9.6287218 ], [ 1.98808517, 1.28633232, 3.92985343 ], [ 1.65451633, 2.70367401, 7.65027683 ], [ 0.28491589, 6.43798743, 0.46778482 ], [ 3.37562969, 0.04800297, 1.39220267 ], [ 6.05004094, 0.92677825, 2.68709854 ], [ 4.44672931, 1.57765836, 5.15111504 ], [ 6.71273823, 6.98119081, 8.38692391 ], [ 6.62624809, 0.77466509, 10.14805845 ], [ 3.75861814, 6.70607317, 4.85826234 ], [ 0.26876822, 1.02329605, 6.17263258 ], [ 1.88250825, 7.39144904, 2.9321761 ], [ 8.74644909, 4.53946282, 2.9121194 ], [ 10.60586398, 3.05224963, 9.56971172 ], [ 2.86380362, 2.50609989, 1.75924591 ], [ 7.75756473, 3.11558341, 11.24913391 ], [ 0.04667684, 1.99550263, 1.22433486 ], [ 4.08524786, 10.65327633, 4.04259606 ], [ 7.82620176, 2.00244832, 5.25144513 ], [ 5.43182914, 8.45253878, 10.3643201 ], [ 6.69318659, 2.65583657, 8.25432805 ], [ 4.10443581, 3.42452826, 6.8582901 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2573" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1008065876337706510325567
10080658763377065103255676633166360301954091093276179365045443715419231987348887284373072004150520140086327245232361633988427511232316430361641247254172483
2025-04-16T21:57:13
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.975805
[ [ -0.77496759, 1.33121059, -0.83927092 ], [ 0.87139491, -1.00908006, -0.04635661 ], [ 1.49826571, 0.75657546, -0.30680543 ], [ -0.39423267, 0.74818411, 0.82922908 ], [ 0.27794252, -0.62985207, -0.47490891 ], [ -0.63632514, -0.09645509, 0.97317532 ], [ 0.09854641, -0.03778039, 1.09315816 ], [ 0.13195865, 0.21368179, 0.51125825 ], [ -0.14800583, -0.56185717, 0.77962952 ], [ 0.59121905, 0.10488793, 0.03241358 ], [ 0.81585217, 0.40636456, 1.6049895 ], [ 0.74144294, -0.36450738, 0.12835206 ], [ -0.76182003, -0.71299684, -1.00201044 ], [ -1.18230116, -0.04566223, 0.09606365 ], [ -0.50528485, -0.63259815, -0.69861422 ], [ 0.94996542, -0.44836226, -0.97207386 ], [ -0.79721234, -0.30979236, -0.0086258 ], [ 0.47467165, -0.31003242, -0.26403687 ], [ 0.07759653, 0.25642615, 0.35562063 ], [ 0.5975482, -0.0344961, -0.3534047 ], [ -0.03073559, 0.09300166, 0.77527616 ], [ 0.11116788, -0.64926844, 0.42152138 ], [ -0.77895344, 0.19139884, -0.3842025 ], [ 0.31776909, 0.48278971, -1.40975129 ], [ -0.39847717, -0.5770382, -0.82424924 ], [ -0.64453077, -1.15936953, -0.38617139 ], [ -0.27441119, 0.05790568, -0.56167218 ], [ 0.18835146, 0.71325758, -0.94338675 ], [ -0.04697423, 0.19083812, 0.10298847 ], [ 0.33688706, -0.80652972, -0.3566647 ], [ -0.94020121, -0.32719718, 1.29642151 ], [ 0.72881888, -1.20195813, 1.35019217 ], [ -1.45936352, 0.63789829, 0.68310751 ], [ -0.86386502, -0.00679694, -0.24777586 ], [ 0.45910509, 0.86921845, 0.14131915 ], [ -0.67780872, 0.37177744, -0.46476878 ], [ -0.69547857, -0.18832384, -1.3767175 ], [ -1.073025, -0.28517371, -0.51851072 ], [ -0.1302102, -0.19874033, -0.42301771 ], [ 0.63660504, -1.07715111, 1.16552125 ], [ -0.4229807, -0.20714543, 1.23497465 ], [ 0.04740452, 0.54299281, -0.38949708 ], [ -1.08999658, 0.31494387, 0.43185431 ], [ -0.06178153, 0.39976126, 0.54937978 ], [ -0.13640576, -0.18633263, -0.27667896 ], [ -0.84719261, 0.86529419, -0.10365804 ], [ 0.78369077, -0.20957592, -0.88017862 ], [ 0.18767113, 0.3904557, -0.22626317 ], [ -0.29823475, 0.02589041, 0.46799259 ], [ -0.07048977, -1.14965529, -0.1982325 ], [ -0.70976958, -0.09943723, 0.02208551 ], [ 0.75712281, 0.05038638, 0.11082392 ], [ -0.68725939, -0.7000766, 0.65555203 ], [ 0.2076365, 0.35528271, -0.09851647 ], [ 0.00518808, 0.25769953, 0.24494376 ], [ 0.29006593, -0.67490867, 0.21950916 ], [ 0.04862282, -0.71199322, 0.29301082 ], [ -0.11614279, 0.19119673, -0.31834317 ], [ 0.19933327, -0.5890529, 0.49418936 ], [ 0.79056099, -1.05935965, -1.18888914 ], [ -0.23911053, 0.43664522, -0.43902416 ], [ 1.21129297, 0.03209209, 0.81708666 ], [ -0.21486612, 0.932214, -0.52542191 ], [ 1.09620758, -0.29943569, -0.33249189 ], [ -0.16638287, 0.68361649, 0.13888453 ], [ -0.13238975, 0.06249634, -0.14428818 ], [ -0.0469575, -0.07643507, -0.11831428 ], [ 0.1959976, 0.0313071, -0.01375096 ], [ 0.91407637, -0.03323219, 0.26439588 ], [ -0.72456229, 1.2583442, 0.14810583 ], [ -0.64559794, 0.05963443, 0.12293183 ], [ 0.19447298, 0.2764784, 0.45788332 ], [ 0.61755124, 0.07019526, 0.253712 ], [ 0.38001471, -2.24123482, -0.82319199 ], [ 0.81240315, 0.30480362, 0.15026504 ], [ 0.04539662, -0.28168089, 0.56368193 ], [ -0.12226823, -0.01650611, -0.29521435 ], [ 0.83871628, -0.18385334, 0.26239075 ], [ 0.59644167, 0.36572308, 0.26550178 ], [ -0.2016321, 0.03478548, 0.12130143 ], [ -0.53741535, 0.39657202, 0.23781914 ], [ -1.07929588, -0.04681805, 0.18150872 ], [ 0.18834775, 0.76012488, -0.15801095 ], [ 1.10148271, -0.26032592, -0.44484562 ], [ -0.2514107, 0.32356358, 0.44419158 ], [ -0.88762032, 0.28859792, -1.22891409 ], [ -0.45587088, 0.18946101, -0.47014229 ], [ 0.88753495, 1.32679565, -0.72614411 ], [ -0.44566352, -0.05695235, -0.13928812 ], [ 0.61872851, -0.4217774, 0.3946973 ], [ 0.41656006, 0.43837812, 0.76036693 ], [ -0.07403184, 1.20815781, 0.0799609 ], [ 0.32326201, 1.25536382, -0.54836762 ], [ 0.58220509, 0.15409817, 0.50477274 ], [ 0.33302041, 0.05014562, -0.10542333 ], [ -0.73197554, -0.48075529, -0.16308903 ] ]
[ [ 0.04947935972902695, -0.002134691641107737, -0.000996948669243745 ], [ -0.002134691641107737, 0.035453354625557654, 0.010301802189423136 ], [ -0.000996948669243745, 0.010301802189423136, 0.03222028632163149 ] ]
true
null
null
null
null
null
2.417683
0.963026
null
CO_1301222972624415799791756
13012229726244157997917561780329628134428742058252022508096182333519370096109704058979596845478199940588859265902952472981700742969477489294325583650199859
8280972421513223032635812505482760977234621488547472309837756513408888283104438534171077378394305907517114960973254214015289069340517899913251264468348608
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.00568336, 1.47464554, 8.46284278 ], [ 1.02009194, 10.38928963, 6.39968607 ], [ 1.8345889, 5.64305548, 4.21529366 ], [ 2.31321893, 7.0427318, 1.07024322 ], [ 11.27067524, 5.12079263, 10.26126321 ], [ 9.23709751, 8.61896988, 4.72886731 ], [ 7.70389257, 0.39643754, 8.19046541 ], [ 5.89194397, 2.6024183, 6.25168237 ], [ 9.7265195, 2.38849065, 11.26157013 ], [ 9.6628864, 0.77149882, 5.2681893 ], [ 1.30501191, 9.91346367, 9.67084099 ], [ 5.92263164, 6.45180892, 4.42008504 ], [ 4.60687954, 10.74200621, 6.06450447 ], [ 6.09249685, 2.52340726, 10.16099669 ], [ 5.19544542, 6.48760543, 9.65474396 ], [ 10.82989044, 5.92579689, 7.0898011 ], [ 7.33717301, 4.83259604, 1.17185128 ], [ 3.91269732, 0.92204906, 3.02372862 ], [ 8.48875493, 7.83220755, 8.32151535 ], [ 10.18030462, 6.00944399, 2.09595292 ], [ 2.51407306, 2.09910186, 5.94060632 ], [ 4.06560174, 9.69187929, 0.1749183 ], [ 0.82928338, 2.70580986, 3.05229892 ], [ 9.23271705, 10.37289317, 11.13761578 ], [ 2.93993979, 7.66369011, 6.8174831 ], [ 2.40153289, 1.36333871, 0.06864099 ], [ 2.91912049, 4.20465804, 8.64332071 ], [ 3.70647672, 4.17038456, 0.6812305 ], [ 7.10885865, 8.11733202, 0.46159152 ], [ 7.40678869, 11.11310532, 2.2831384 ], [ 3.57662839, 8.48677781, 3.7303653 ], [ 8.40481327, 4.00033684, 4.67873937 ], [ 1.04602766, 5.13327462, 8.37013227 ], [ 7.68787111, 7.33600006, 4.96974864 ], [ 6.2110367, 0.25920076, 6.79511619 ], [ 10.59716345, 10.13022257, 5.46661743 ], [ 3.64300472, 8.54574518, 1.77101822 ], [ 0.37785764, 4.80786793, 3.10413558 ], [ 10.50455275, 2.18237281, 4.10756424 ], [ 3.62176589, 6.31749301, 8.13582695 ], [ 9.88259653, 7.63645183, 6.51053927 ], [ 8.11772743, 9.76945646, 7.99290738 ], [ 1.2638205, 6.33387192, 6.01841745 ], [ 8.33534601, 8.5723779, 10.28079219 ], [ 9.42556516, 1.15257733, 7.24891128 ], [ 1.80609372, 8.77156976, 8.03294953 ], [ 3.69958133, 6.17615256, 11.30282069 ], [ 2.87802209, 0.07004948, 6.74293873 ], [ 10.01548548, 4.46628831, 0.37352794 ], [ 2.06605401, 3.76492202, 4.87233206 ], [ 2.05754574, 4.09516099, 10.59407535 ], [ 3.95524942, 2.14876381, 10.57509541 ], [ 8.79193621, 0.74990265, 1.06684617 ], [ 5.62801018, 3.61806554, 0.79866606 ], [ 8.45351448, 9.41962496, 1.42406238 ], [ 11.01915025, 9.85083108, 10.86376523 ], [ 2.90103592, 5.30446641, 2.1649739 ], [ 2.27030055, 8.54495982, 10.97991591 ], [ 6.53998127, 4.42116395, 5.34448442 ], [ 10.11691669, 7.54156299, 3.46616504 ], [ 8.43435065, 10.59526733, 4.1061127 ], [ 0.88450135, 0.87132055, 10.1103298 ], [ 3.04025447, 10.82811873, 10.22940939 ], [ 9.91537406, 6.29796993, 8.96961235 ], [ 9.79149958, 4.58801142, 5.99067228 ], [ 8.41778515, 6.66599012, 1.34874999 ], [ 6.0579714, 9.90785407, 1.09260673 ], [ 6.30789212, 5.37520586, 2.81735325 ], [ 5.43504175, 7.97334827, 3.38684073 ], [ 2.18438913, 8.94779413, 5.34539305 ], [ 9.50656997, 0.71759848, 9.85972081 ], [ 6.54759801, 6.12699851, 11.13274555 ], [ 4.53611369, 8.84787939, 6.54786833 ], [ 0.18765815, 10.86627892, 8.19678062 ], [ 4.70320021, 4.36715372, 9.64476455 ], [ 2.07691236, 1.34456904, 3.91239505 ], [ 1.77819096, 2.56328297, 7.89775501 ], [ 0.24669882, 6.47464386, 0.50623788 ], [ 3.12351738, 11.26073775, 1.39657882 ], [ 5.8969846, 0.99064213, 2.57170219 ], [ 4.5317432, 1.51933994, 5.06614273 ], [ 6.89676515, 6.81688445, 8.41254444 ], [ 6.67256455, 0.56979383, 9.94675306 ], [ 3.71790019, 6.64355546, 5.00040459 ], [ 0.55843992, 1.03569557, 6.09266124 ], [ 1.91742299, 7.38203736, 3.17766097 ], [ 8.91970375, 4.47743002, 2.82352117 ], [ 10.58532101, 3.06776738, 9.62631902 ], [ 2.97622732, 2.53563943, 1.81362424 ], [ 7.80402971, 3.24745667, 10.99388683 ], [ 0.17780847, 2.10538194, 1.17772894 ], [ 4.21277181, 10.4029746, 4.05303942 ], [ 7.87920876, 2.04713309, 5.22780341 ], [ 5.21857561, 8.35074956, 10.42229318 ], [ 6.59990315, 2.50650391, 8.15174293 ], [ 4.13615799, 3.33198622, 6.98813594 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2828" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4973788830268266642902998
4973788830268266642902998595724886580812299711340095900178377296497280961485376975854974713875055289205677382428564618695702853891964325560056878472771371
2025-04-16T16:44:56
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.648142
[ [ -0.3104077, 0.91225361, 0.33075336 ], [ 1.02714928, -0.2368848, -1.57316588 ], [ -0.11388886, -0.57701567, 0.68746108 ], [ 0.64988521, -1.22454256, -0.66772975 ], [ 1.71438641, -2.42937505, 1.03024017 ], [ -0.23847661, -0.66136798, 0.48751623 ], [ 0.48255141, 0.91107458, 0.52153119 ], [ 0.64939115, 0.64334503, 1.13200775 ], [ -0.80743925, 0.81658313, 0.82218895 ], [ -0.72952415, -0.89883921, 2.12338298 ], [ 0.40662226, 0.12392974, 0.36845471 ], [ 1.61990185, -0.52021457, -0.64129309 ], [ 0.32371978, -0.13774675, -0.53236159 ], [ 0.55582329, -0.37714412, -0.02682268 ], [ 0.26561928, 0.93610157, -0.21072015 ], [ -0.51370599, -0.26455272, -1.43362187 ], [ 0.08897291, -0.35846098, -0.25633922 ], [ -1.37164292, 0.41752331, 0.52480705 ], [ 0.55220022, -1.15968148, -1.23638685 ], [ 0.91842143, 0.10283532, 0.34097136 ], [ 0.13073529, -0.69820809, -0.6958912 ], [ 0.62819118, -1.02264122, -0.36469429 ], [ 0.41212373, -0.19590848, 0.22264961 ], [ -0.4085419, 0.33361508, -0.21646745 ], [ 0.29421815, 1.08916723, -0.98288745 ], [ -1.10540405, -0.95864059, 0.31707612 ], [ -0.16482387, 0.74159523, 0.92698719 ], [ -2.64538267, 1.90814311, 0.28547352 ], [ -0.92703734, 0.45591731, 1.70710931 ], [ 0.21105041, 0.81352066, -1.72901371 ], [ 0.16295907, -0.35393207, 1.42085436 ], [ -0.32627962, -0.06366685, -0.01418 ], [ 0.21437186, -0.51967855, 0.63276317 ], [ 0.85546171, 0.15746703, -0.13224418 ], [ -0.85948129, -0.44156959, -0.33393615 ], [ -0.36791509, 0.22164333, -0.24013638 ], [ 0.31255694, 0.53518192, -1.4953046 ], [ -0.39080244, -0.85879238, -0.37989232 ], [ -0.6670424, 1.31684213, -0.36620175 ], [ -0.04455541, -0.79033507, 0.01869592 ], [ -1.04155356, 0.39630606, -0.13785359 ], [ 0.20326996, 0.20160109, -0.64508845 ], [ 0.35471447, 0.11964455, 0.39285932 ], [ 1.12992182, -0.77078362, 0.05488185 ], [ 0.37481832, -0.38204133, -1.08754251 ], [ 0.17963983, -0.02283737, -0.36146717 ], [ 0.18074046, -0.74073902, 0.72589156 ], [ 0.33808467, 0.20982511, 0.25577038 ], [ 0.41997868, 1.08573253, -0.28784339 ], [ 0.47890764, 0.4612933, -0.04862154 ], [ -0.17706184, -0.32142478, -0.60162922 ], [ -0.00731283, -0.02461914, -0.02203086 ], [ -0.09601055, -0.98000369, 0.14430661 ], [ 0.13442061, -0.31768561, 0.29714581 ], [ -0.00355585, -0.41317447, -0.03562782 ], [ -0.35214135, -0.10813451, -0.18933339 ], [ 0.58374739, 0.21057849, -0.14565562 ], [ -0.35791547, -0.22607589, 0.47443638 ], [ 0.56178804, -0.33628355, -0.14615632 ], [ 0.14828758, 0.423622, 0.47523001 ], [ 0.51215822, -0.68602658, 0.97855009 ], [ -0.17833927, 0.5805228, -0.63236859 ], [ 0.2531264, 0.87673424, 0.17232813 ], [ -1.43085999, 0.82610174, -0.72305808 ], [ -0.96713461, 0.43352699, 0.23590205 ], [ 0.23521396, -0.27074697, -0.40627416 ], [ 0.44313966, -0.62917458, 0.05476881 ], [ -1.33608005, 0.21318606, 0.62147283 ], [ -0.42068608, 0.2897602, -0.15364056 ], [ -0.24135385, -0.40874008, 0.76757853 ], [ 0.57685593, -0.20109996, -0.72886073 ], [ -0.02284557, -0.73412497, 0.04887738 ], [ -0.44522829, -0.69894508, 0.4901359 ], [ -0.67631586, 0.36081325, 0.93524368 ], [ -0.5730034, 0.52722016, 0.05436426 ], [ -0.2998837, 0.78344057, 0.41996154 ], [ 0.11314136, -0.25870466, 0.29430507 ], [ -0.9356332, 0.27388164, -0.05984461 ], [ -0.41892557, 0.39571358, -0.32425428 ], [ 0.76200289, 0.26285245, 0.05517807 ], [ -1.13001576, -0.1224132, -0.26146432 ], [ -0.4992247, -0.26785576, 0.5362731 ], [ 0.13345632, 0.81498312, 0.36985664 ], [ -0.23410786, 0.27501095, -0.50023975 ], [ 0.56184469, -0.39582644, 0.33267916 ], [ 0.25004488, -0.72531777, -0.19230042 ], [ 0.40926737, 0.07425165, 0.18998553 ], [ -0.1143514, 0.38563179, 0.32977748 ], [ 0.76245794, 0.12854644, 0.43351865 ], [ 1.14333774, 0.36232526, -0.21639218 ], [ -0.3949179, 0.50146401, -0.56601486 ], [ 0.36120082, 1.33428666, -0.71179609 ], [ 0.99447817, 0.31241928, -0.48839764 ], [ -0.18941109, -0.02070078, 0.61427827 ], [ -0.26221607, -0.44891083, -0.86312438 ], [ -0.29472585, -0.20203538, -0.69420745 ] ]
[ [ 0.01679582079194449, -0.0045792127688997425, 0.0004921931451017215 ], [ -0.0045792127688997425, 0.01981210879494067, 0.007482760292690947 ], [ 0.0004921931451017215, 0.007482760292690947, 0.022172304307038357 ] ]
true
null
null
null
null
null
3.274226
1.027155
null
CO_7138736799078066580560038
7138736799078066580560038771606168627027949113706379044176708476912163177366540902108088282821063812775467911145597258011114876704848505736576416010378542
6735147433468970073736440991987144358113714526605690528455685231395292781786457552447952233374893751306311404950499689686652545265373476734419146287201059
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.19407759, 1.54770744, 8.91760552 ], [ 0.92983451, 10.44005883, 6.34265017 ], [ 1.87945347, 5.72294094, 4.05933423 ], [ 2.20391437, 7.05113119, 1.07826035 ], [ 10.78251762, 5.41654206, 10.28611787 ], [ 9.07107947, 8.57436272, 4.96398733 ], [ 7.58874014, 0.18845949, 7.80644721 ], [ 5.88167305, 2.51060973, 6.1226347 ], [ 9.75488926, 2.45012602, 0.25982128 ], [ 9.70001764, 0.7008926, 5.20167622 ], [ 1.41373538, 9.8991345, 9.74367573 ], [ 5.79528126, 6.49854955, 4.68429108 ], [ 4.42175014, 10.3684666, 6.02939703 ], [ 6.31253124, 2.89088453, 9.97032068 ], [ 5.21167953, 6.39612894, 9.53996269 ], [ 10.94871965, 5.94664746, 7.18372625 ], [ 7.31687646, 5.07151554, 1.29907761 ], [ 4.02301361, 0.92577252, 2.91849386 ], [ 8.27201745, 7.92506626, 8.19448208 ], [ 10.02908151, 6.02548709, 2.20361764 ], [ 2.50375445, 2.16793409, 5.85329977 ], [ 4.18685037, 9.47360744, 0.24073461 ], [ 0.5444298, 2.80161787, 3.34868054 ], [ 9.22676394, 10.59871072, 10.91578079 ], [ 2.65104926, 7.54234665, 7.0408068 ], [ 3.31047548, 1.17065647, 10.97876618 ], [ 2.96952487, 4.11395332, 8.49507388 ], [ 3.7890193, 4.13913698, 0.67776344 ], [ 7.22595704, 8.18620051, 0.16211976 ], [ 7.46498179, 10.92708983, 2.29243158 ], [ 3.36693562, 8.58387241, 3.72825268 ], [ 8.60575963, 3.86434178, 4.89637008 ], [ 0.91226996, 5.44256253, 8.67685675 ], [ 7.43234147, 7.44072182, 5.27869202 ], [ 5.88547207, 0.35194503, 6.64238115 ], [ 10.50043604, 10.03745926, 5.48924549 ], [ 3.82977679, 8.09133852, 1.88434319 ], [ 0.14207971, 4.96929829, 3.25947698 ], [ 10.09564512, 2.32395436, 4.16342822 ], [ 3.58223584, 6.15858541, 8.15026272 ], [ 9.89078191, 7.60004556, 6.69410893 ], [ 7.91848095, 9.59588683, 7.24605023 ], [ 1.15304558, 6.41520745, 5.9520895 ], [ 8.2710848, 8.7975687, 9.96776179 ], [ 9.3802414, 0.92639055, 7.26369985 ], [ 1.38476776, 8.58496763, 8.14493126 ], [ 3.47947772, 6.05388574, 11.01604256 ], [ 2.79037635, 0.16543127, 6.40716709 ], [ 9.57704058, 4.6019828, 0.5676036 ], [ 1.75159314, 3.76704382, 4.88309468 ], [ 2.91414501, 3.26240374, 10.34040307 ], [ 5.12151115, 1.44687591, 10.37822372 ], [ 8.72703318, 0.81544943, 1.15457201 ], [ 5.65576803, 4.07129518, 0.73512121 ], [ 8.53797662, 9.5570668, 1.15230962 ], [ 11.03721296, 9.81559991, 10.68326226 ], [ 2.67974883, 5.13183679, 2.16733147 ], [ 2.28468851, 8.58651491, 11.1160885 ], [ 6.55650768, 4.45182376, 5.45588801 ], [ 9.83436641, 7.46118934, 3.56949633 ], [ 8.42074534, 10.67846238, 4.01946769 ], [ 1.39301703, 0.77098412, 10.3084236 ], [ 3.38894588, 10.53853041, 10.02440433 ], [ 9.78621978, 6.33568159, 8.96270982 ], [ 10.06796532, 4.50842314, 6.10339067 ], [ 8.38585791, 6.89697135, 1.34208696 ], [ 6.05381153, 9.72681237, 1.14783003 ], [ 6.35759283, 5.94595047, 2.85618472 ], [ 5.15348042, 8.46349026, 4.65086414 ], [ 2.20014638, 9.04540445, 5.4209982 ], [ 9.98757819, 1.05159784, 10.19780028 ], [ 6.70727636, 6.23022601, 10.97845337 ], [ 4.17448688, 8.90157953, 7.22683225 ], [ 0.62760037, 11.04528719, 8.14279066 ], [ 5.10801244, 4.34333367, 9.32598407 ], [ 2.10946522, 1.48410991, 3.6988619 ], [ 1.5491796, 2.72657047, 7.7253436 ], [ 0.33231874, 6.32239168, 0.59899779 ], [ 3.62420526, 11.11748815, 1.25801614 ], [ 5.93624353, 0.77268094, 2.66459737 ], [ 4.52002392, 1.95414059, 4.81674452 ], [ 6.66361545, 6.86967823, 8.16665976 ], [ 7.67567825, 11.09841984, 9.65716361 ], [ 3.66025861, 6.42071202, 4.94389959 ], [ 0.37547741, 0.99261914, 5.63235676 ], [ 1.6203481, 7.52997286, 3.0698681 ], [ 8.62421025, 4.62412142, 3.0230476 ], [ 10.87843496, 3.36625279, 9.91457045 ], [ 3.32600943, 2.29180325, 1.38418973 ], [ 7.72551468, 3.03702997, 0.01163454 ], [ 11.29158268, 2.28351557, 1.58568784 ], [ 3.78640047, 10.496388, 4.02261504 ], [ 7.73645642, 2.05080262, 5.36944569 ], [ 5.37803904, 8.30418986, 10.33248462 ], [ 6.88753745, 2.33788291, 8.1574264 ], [ 4.03111062, 3.14536268, 7.10633567 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_4407" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4974864128354654955735851
4974864128354654955735851835921081648263075036890803754871633363804954690858743674776295575817706914950048099868183028934295613510693683034376508081661145
2025-04-17T18:16:17
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.7616
[ [ 0.02868675, -0.47393431, 0.64886267 ], [ 0.26475294, -0.0793428, -0.45597233 ], [ 0.12501282, -0.3241529, 0.15158374 ], [ -1.19553963, 1.49574983, 0.25922622 ], [ 0.66499826, -0.2894408, 0.03408362 ], [ -0.2479534, 0.3730985, -0.93784341 ], [ 0.20859795, 0.51420552, 0.21550647 ], [ -0.7002235, -0.03601867, 0.24018093 ], [ -0.19824736, 0.65363171, -0.18738851 ], [ 1.05617289, -0.39030866, -1.9708203 ], [ 0.27517149, -0.19262627, 0.74906357 ], [ 0.63366372, -0.73817212, 0.20825341 ], [ -0.38817774, 0.96789886, -0.16674129 ], [ -1.23068559, 1.42100037, 0.72733036 ], [ -1.02095674, -0.86025329, -0.65494978 ], [ 1.16888068, -0.92250116, 0.03986764 ], [ -1.43196897, -0.88077294, -0.55011848 ], [ -0.70098929, 0.16206001, -1.0893669 ], [ 0.16466463, -1.5767092, -0.6349495 ], [ 1.46860862, -0.14161316, 0.13683193 ], [ -0.05157024, 0.12027147, -0.48666338 ], [ -1.34321624, 0.73577571, -0.27164439 ], [ 1.06663592, -0.4918244, 1.05053435 ], [ -0.32125226, 0.15125105, -0.09910824 ], [ 0.15970227, -0.56307495, 0.28734938 ], [ 0.01308356, -1.22096203, 0.98221485 ], [ 0.26374372, 0.61258015, 0.52516527 ], [ 0.51533864, -1.50735621, -0.34034693 ], [ -0.19194812, -0.73455178, 0.74314566 ], [ 0.03066782, -0.03902069, 0.77434682 ], [ -0.21134234, 0.17823859, 0.25702171 ], [ -0.4371193, -0.28644453, -0.87733124 ], [ -0.4583853, -0.07497542, 0.2128089 ], [ 0.63424641, -0.06242662, -0.11844986 ], [ 0.71646419, 0.21968365, 0.61948414 ], [ -1.18524317, -0.43125195, -0.35949724 ], [ -1.17043945, -1.36192711, 0.76363387 ], [ -1.00295573, 0.03622868, -0.25274838 ], [ -0.4775238, 0.10695718, 0.9042274 ], [ -0.44142518, 0.40141603, -1.16854252 ], [ -0.10390505, -0.21541146, 0.95223009 ], [ -0.64365419, 0.75120309, 0.04595137 ], [ -0.71825221, 0.68412956, -0.10861162 ], [ 0.5556063, 0.80890108, -1.14266133 ], [ -0.31523931, 0.58614641, 1.29809883 ], [ 0.1564936, -0.66786423, 0.37175258 ], [ 0.9913142, -0.80795987, -0.52745989 ], [ 0.07394282, -0.26677997, 0.57202586 ], [ -0.24213148, -0.07790821, 0.34419666 ], [ -0.36674557, 1.00939139, -0.51802591 ], [ -0.15119893, 0.04775404, 0.45580347 ], [ 0.80197397, 0.23228979, -0.54980411 ], [ 0.3826043, -0.8495026, -0.38043945 ], [ 0.43487751, -0.02586172, -0.49156683 ], [ 0.67574798, 0.87000882, -0.00624256 ], [ -0.5579884, -0.06885438, 0.13780389 ], [ 0.20628336, -0.06720151, -0.39823302 ], [ 0.16034057, 0.59063317, -0.24099021 ], [ 0.11717138, -0.16494457, 0.19874593 ], [ -0.8369025, -0.13234361, -0.427484 ], [ 0.51893911, -0.07504079, 0.15580257 ], [ -0.26192064, 0.13227179, -0.67705178 ], [ 0.68975172, -0.16118738, 0.50918026 ], [ -0.26582185, -0.07042886, 0.46469542 ], [ 0.50215469, 0.74666448, 0.14183525 ], [ 0.33305537, -0.55387219, 0.26541438 ], [ -0.31124596, 0.06662045, -0.28816067 ], [ -0.31753257, 0.65055862, 0.85874844 ], [ -0.18743271, 0.8777192, -0.80316812 ], [ 0.42702204, -0.5783115, 0.24527321 ], [ -0.18177438, 0.02709554, 0.20806507 ], [ 1.2018228, 0.27883763, 1.16821045 ], [ -0.55498324, -0.90897004, 0.28940287 ], [ 0.40942587, -0.63319309, 0.19824532 ], [ -0.67693098, 0.44339644, -0.13179102 ], [ 0.38167349, -0.22205325, 0.048846 ], [ 0.1211092, 0.79845422, -0.06103485 ], [ -0.18492013, -0.26083567, 0.46040293 ], [ -0.20064265, 1.0670805, 0.18888092 ], [ -0.44014007, -0.14286067, -0.01933117 ], [ 0.18614567, 0.29142162, 0.32600514 ], [ 0.53647284, 0.16304431, -0.00061212 ], [ -0.0854919, -0.72833084, -0.50406582 ], [ 0.3533217, 0.39692452, -0.1130873 ], [ -0.22130462, 0.52496125, 0.08015697 ], [ 0.24572739, -0.55010689, -0.34331438 ], [ -0.00127687, -0.05657107, 0.1222797 ], [ 0.05787406, 0.05554998, -0.21536303 ], [ 0.01767173, 0.78877389, -0.4432881 ], [ 0.6158799, -0.29843674, -0.63307446 ], [ -0.63130997, 1.01492027, -0.01171218 ], [ -0.02671855, 0.40723672, -0.56249036 ], [ 0.76187262, 0.33785423, -0.0883318 ], [ 1.14855247, 0.06837379, -0.240184 ], [ 0.03992872, -0.28196489, -0.16476949 ], [ 0.32571488, -0.24417966, 0.02900678 ] ]
[ [ 0.06068962003792586, -0.0027408694166360416, 0.0017143675449642413 ], [ -0.0027408694166360416, 0.042508698152138216, 0.0028033706532038295 ], [ 0.0017143675449642413, 0.0028033706532038295, 0.040322462618223726 ] ]
true
null
null
null
null
null
2.269796
0.922413
null
CO_8582896510351519550978789
8582896510351519550978789102584745351514269350159295220657150303538601812895214172765584416850005094953117924868734307968333487724830896303228505491284556
4160460666522311292007014937226338005131619664682037181470208509665418693391492134300483840997361915331152959476504686810493206901506104024841664975258569
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.27334074, 1.48935255, 8.33613421 ], [ 1.05078098, 10.3813798, 6.32846908 ], [ 2.02141263, 5.59487985, 4.05826801 ], [ 2.23918802, 7.10942184, 0.80160778 ], [ 11.23902705, 5.0577626, 10.14614296 ], [ 9.15558399, 8.49475472, 4.81013973 ], [ 7.54953661, 0.37557677, 8.39399853 ], [ 5.9271476, 2.59273629, 6.35436028 ], [ 9.76562503, 2.28702693, 0.0518353 ], [ 9.57916962, 0.68423385, 5.37384167 ], [ 1.37372825, 9.82244919, 9.6020935 ], [ 5.75056839, 6.4311564, 4.4513665 ], [ 4.58870196, 10.52793785, 6.02929064 ], [ 6.02035605, 2.55079089, 10.31598721 ], [ 5.20724628, 6.49667949, 9.69799645 ], [ 10.80259359, 6.03592251, 6.9653862 ], [ 7.31067455, 4.86356231, 1.29319123 ], [ 4.13475358, 1.11330141, 3.13093484 ], [ 8.43970285, 7.97467938, 8.49619539 ], [ 10.18505997, 5.89075901, 2.11748983 ], [ 2.47604429, 2.098585, 5.96302716 ], [ 4.63130311, 10.05187997, 0.11611192 ], [ 0.74446832, 2.57942305, 3.00279059 ], [ 9.51024902, 10.345286, 11.30644875 ], [ 2.95723446, 7.53026221, 6.66363788 ], [ 2.32998791, 1.25469726, 0.11475419 ], [ 2.84198778, 4.21428306, 8.52391336 ], [ 3.5931471, 4.27629072, 0.62786401 ], [ 7.20355444, 8.10138443, 0.51845204 ], [ 7.52975963, 11.07311438, 2.37295693 ], [ 3.26404517, 8.98482851, 3.21808854 ], [ 8.50642031, 3.84770207, 4.83543987 ], [ 0.92232426, 5.16606189, 8.23456977 ], [ 7.31454269, 7.64509322, 4.82934468 ], [ 6.01384042, 0.34936858, 6.86177632 ], [ 10.61615109, 10.14292288, 5.36681916 ], [ 3.56211104, 8.78866084, 1.15998618 ], [ 0.39156946, 4.68485438, 3.05211379 ], [ 10.31342583, 2.04913355, 3.95114585 ], [ 3.58672676, 6.24625008, 8.30558657 ], [ 9.59661521, 7.68846773, 6.57836046 ], [ 8.09782072, 9.80952149, 8.01808232 ], [ 1.22446594, 6.40113988, 5.88858068 ], [ 8.48704644, 8.61008593, 10.46737369 ], [ 9.24264253, 0.95247503, 7.26781577 ], [ 1.78063927, 8.94327194, 7.66006669 ], [ 3.71604781, 6.22287347, 11.25497328 ], [ 2.89426776, 0.1197827, 6.51132351 ], [ 10.06985339, 4.30714086, 0.45661501 ], [ 2.02059736, 3.65029359, 4.7833654 ], [ 1.94369259, 4.21440474, 10.42689944 ], [ 3.87424256, 2.22348877, 10.79116796 ], [ 8.89020376, 0.71165216, 1.24833459 ], [ 5.46664791, 3.79829423, 0.9670241 ], [ 8.56880727, 9.34080131, 1.5434541 ], [ 0.02353782, 9.9854283, 11.12437142 ], [ 2.85230197, 5.30437758, 2.19235822 ], [ 1.73779884, 8.03634624, 10.42947907 ], [ 6.63695316, 4.41307046, 5.43182325 ], [ 10.21539326, 7.26036659, 3.70243796 ], [ 8.29401116, 10.63279262, 4.2115003 ], [ 0.96992616, 0.99232049, 10.02826136 ], [ 3.01600594, 10.7715752, 10.25761419 ], [ 10.05878034, 6.40749429, 8.85864223 ], [ 9.72625031, 4.53670555, 6.17840612 ], [ 8.45170877, 6.67082591, 1.30533129 ], [ 6.21846956, 9.79877859, 1.3716614 ], [ 6.22715672, 5.54886794, 2.77263869 ], [ 4.70921587, 7.82699981, 3.6558232 ], [ 2.27316817, 9.20769109, 5.08069689 ], [ 9.28655496, 0.60484916, 9.96362582 ], [ 6.53054545, 6.11283532, 11.12315519 ], [ 4.62001763, 8.71352802, 6.64970344 ], [ 0.13439533, 10.77713167, 8.17029994 ], [ 4.88590645, 4.3135109, 9.64000637 ], [ 1.97644292, 1.23082091, 3.99328079 ], [ 1.66667657, 2.52046826, 7.85605161 ], [ 0.26500364, 6.30667318, 0.51034065 ], [ 3.53919873, 11.24187654, 1.48810754 ], [ 6.09111532, 1.08255493, 2.61138281 ], [ 4.51383322, 1.80135117, 5.02312669 ], [ 6.74451954, 7.05712248, 8.46691178 ], [ 6.38724532, 0.57529558, 10.17911751 ], [ 3.71842905, 6.08896056, 5.24667765 ], [ 0.36664274, 1.06045267, 6.21710447 ], [ 1.84161367, 7.58460203, 2.88613405 ], [ 8.76642388, 4.5259955, 2.90993313 ], [ 10.53455363, 3.08281971, 9.61562993 ], [ 2.80939934, 2.46088535, 1.89084726 ], [ 7.71912753, 3.06991727, 0.08389578 ], [ 0.31026338, 1.73783804, 1.17940798 ], [ 4.41883267, 10.57075562, 4.05840317 ], [ 7.7464194, 2.0470505, 5.33589288 ], [ 5.32974535, 8.40447179, 10.57268946 ], [ 6.70086101, 2.46553296, 8.31661498 ], [ 3.99589656, 3.27114676, 7.054441 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1167" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4981328111731865450335099
4981328111731865450335099752992344109130998712754809458163659717705676143752433106294405039821351777191509701845269178977782520305347619485351605681234201
2025-04-16T16:29:32
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-954.201236
[ [ -0.81410382, -0.2866653, 0.93276823 ], [ -0.40467612, -0.78860067, 0.21268213 ], [ 0.3821897, -1.02011064, 0.00131211 ], [ -0.78091667, -0.85070736, 0.56548166 ], [ -0.46322454, -1.17221082, -0.04587145 ], [ 0.65228163, 0.12132523, -0.54872368 ], [ -0.77447375, -0.10123119, 0.20131374 ], [ 0.54917292, -0.04240322, 0.62063422 ], [ -0.19144139, 0.17484922, -0.99977957 ], [ 0.28102266, 0.65714028, -0.34373191 ], [ 1.98816206, 1.32066094, -0.33658943 ], [ -0.54284657, 0.30908606, 0.19253524 ], [ -0.05643896, -0.31167577, 0.93383511 ], [ 0.55508292, -0.13477434, 0.19582022 ], [ 0.29672168, -0.10836484, -0.88081638 ], [ 0.39156169, 0.15636873, -0.11785379 ], [ -0.73579755, -0.92165999, -0.06941905 ], [ -0.79509131, -0.52682, -0.73759426 ], [ -0.98827311, -0.03125991, 0.19605894 ], [ 1.13990137, 0.05510165, -0.01319899 ], [ -1.12324657, -0.12509594, -0.51355252 ], [ 0.43664917, 1.22903294, -0.57180712 ], [ -0.10141394, 0.56211244, 1.33486389 ], [ -0.82446811, 0.75507835, -0.23232875 ], [ 0.70664126, 1.23707923, -1.0514636 ], [ 0.04991039, -1.43649779, -0.82496244 ], [ 0.01793136, -0.22041647, 0.22135567 ], [ 0.2540817, 0.21730372, 0.44129772 ], [ 0.04032427, 0.46188006, 0.13992595 ], [ -0.64748182, 0.69698858, -0.1245006 ], [ 0.91476658, -0.12736796, 1.72155913 ], [ 0.34819014, 0.41442227, -0.76622926 ], [ 1.09799597, -0.21407315, 1.22172865 ], [ -0.32981923, -0.21223678, 0.02913913 ], [ 1.07480555, 0.18627424, 0.25765922 ], [ 0.15745317, 0.27869261, -0.00479533 ], [ -0.16120772, -0.15058344, -0.68834276 ], [ 0.53189203, -0.1285049, 0.45084075 ], [ -0.08362072, 0.30077003, -0.87328701 ], [ -0.47067489, -0.03333112, 0.90461214 ], [ -0.79172444, 0.85148207, 0.12413737 ], [ -0.20335679, -0.0669768, 0.42253084 ], [ -1.07096353, -0.1383998, 0.49697298 ], [ -0.33632405, 0.35049077, -0.40525974 ], [ -0.21625817, -0.16714984, 0.12362533 ], [ 0.27590662, -0.6331368, 0.55883574 ], [ -0.07323176, 0.11794635, -0.34160425 ], [ 1.13592938, 0.58089613, -0.23274524 ], [ -0.07818474, 0.08750042, 0.00185349 ], [ -0.40380887, 0.13382268, 0.71673712 ], [ 0.09105974, 0.39039766, -1.04376439 ], [ -0.29391218, 0.58986673, 0.10779225 ], [ 0.39741785, 0.47593781, -0.75185886 ], [ -0.34570051, 0.34162138, -0.22554169 ], [ 0.4500331, -0.14499535, 0.1477651 ], [ -0.31367508, -0.87943458, 0.29553401 ], [ 0.25887188, 0.19318566, -0.46612134 ], [ 0.12416041, -0.1002656, 0.4562617 ], [ -0.14632157, 0.1952463, 0.41244302 ], [ -0.81378579, 0.34770292, 0.36783719 ], [ -0.6246908, -0.43823833, -0.27658681 ], [ -0.83494665, 0.58453126, -0.98773828 ], [ -0.45888688, -0.94275862, 0.28734169 ], [ 0.66022446, 0.05663179, 0.38511697 ], [ -0.194954, -0.63537122, -0.16124109 ], [ -1.20558266, -0.16016079, -0.10043922 ], [ 0.02715836, -0.79053417, -0.7699427 ], [ 0.61429607, 0.18342504, -0.5965388 ], [ -0.272516, -0.31509206, 0.09355378 ], [ -0.22075345, -0.30079409, 0.34139465 ], [ 0.48362236, 0.31906504, 0.29204874 ], [ -0.0718589, 0.49788289, 0.22902353 ], [ -0.17840942, -0.10773252, 0.15563077 ], [ -0.1133254, 0.55663711, 0.81915908 ], [ -0.06407169, -0.47671139, -0.19334128 ], [ 0.88663817, -0.54277707, -0.56754051 ], [ 0.70266648, 0.25429067, -0.47157445 ], [ 0.33653841, 0.35738074, -0.18971576 ], [ -0.12696987, -0.02164393, 0.66615059 ], [ 0.44330325, -0.41029152, 0.05667732 ], [ -0.47934076, -0.39138159, -0.39809704 ], [ 0.44549631, 0.58061012, 0.45393948 ], [ 0.16002552, -0.34414423, -0.43222878 ], [ 0.82825483, 0.30983102, -0.48313521 ], [ 0.23439439, 0.00541658, -0.27382975 ], [ -0.56172452, 0.31575246, -0.75754469 ], [ 0.23505633, -0.63696674, -0.0007277 ], [ -0.36017014, 0.63953609, 0.92308159 ], [ 0.12534148, -1.04384389, 1.39140624 ], [ 0.36025354, -0.65705048, -0.08208557 ], [ -0.31766752, -0.39196401, -0.23155199 ], [ -0.20527301, 1.6437855, -1.63299684 ], [ 0.38035309, -1.2305834, 0.02891504 ], [ 0.80459246, 0.81841191, 0.74921931 ], [ -0.83002215, -0.11535483, -0.44600951 ], [ 0.12128208, 0.09815378, 0.2925823 ] ]
[ [ 0.01620870817415438, -0.0040452774031640645, 0.002122379016055107 ], [ -0.0040452774031640645, 0.016305588410693156, 0.007397308377950338 ], [ 0.002122379016055107, 0.007397308377950338, 0.026931065114690757 ] ]
true
null
null
null
null
null
2.410441
0.911077
null
CO_6284463883418211828089499
6284463883418211828089499709498117376828355990003928836607634451662363262993793005072745062791905289333045504279413664257974183883322503036698208997016896
7465337693919619180947915070993217941248617303296246543287505056750842518928559516772865913699396017328832623239218027829130050517731071371198029048915532
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.35179514, 1.59572299, 9.11062187 ], [ 1.15064225, 10.43842828, 6.38870785 ], [ 1.77165052, 5.73090822, 4.07166135 ], [ 2.24556961, 7.06871137, 0.9766694 ], [ 10.82086124, 5.38970213, 10.2713984 ], [ 9.24208138, 8.57261548, 4.94947882 ], [ 7.52844461, 0.1490654, 7.74941165 ], [ 5.79031144, 2.69675245, 6.19325451 ], [ 9.66509158, 2.50258535, 0.32319527 ], [ 9.870202, 0.54432636, 5.33457559 ], [ 1.33998918, 9.88535471, 9.68361313 ], [ 5.97196957, 6.49731089, 4.57270066 ], [ 4.49285169, 10.16368711, 5.94620787 ], [ 6.22993416, 2.9057097, 9.98027834 ], [ 5.19775914, 6.43550615, 9.46668293 ], [ 10.82011077, 5.85283164, 7.08607232 ], [ 7.31311584, 5.08799358, 1.22744811 ], [ 4.07824586, 1.03251978, 3.05982661 ], [ 8.34104602, 7.76595177, 8.11964767 ], [ 10.04317162, 6.1145931, 2.22380781 ], [ 2.51502679, 2.11965128, 5.87694126 ], [ 4.16058246, 9.53813184, 0.2099103 ], [ 0.50976715, 2.77835671, 3.3207694 ], [ 9.16966084, 10.58722313, 10.8473392 ], [ 2.67705183, 7.44274743, 6.91071466 ], [ 3.25433336, 1.2741339, 11.16703874 ], [ 2.85427637, 4.16368155, 8.60652074 ], [ 3.73016862, 4.26906427, 0.73825689 ], [ 7.16743674, 8.14595591, 0.23821718 ], [ 7.51872941, 10.90163109, 2.3363447 ], [ 3.38876381, 8.51462234, 3.66914403 ], [ 8.46950047, 3.86450402, 4.82886748 ], [ 0.80981944, 5.38735408, 8.5688825 ], [ 7.70417196, 7.34866072, 4.92525466 ], [ 5.73893827, 0.23800373, 6.62569 ], [ 10.6907648, 9.97579251, 5.52915101 ], [ 3.79287282, 8.23043289, 1.74241382 ], [ 0.02042922, 4.85850706, 3.18854311 ], [ 10.0857338, 2.37926183, 4.36424078 ], [ 3.62444759, 6.00986273, 7.98354509 ], [ 9.89161508, 7.52209338, 6.64833347 ], [ 8.07348564, 9.54075916, 7.1179854 ], [ 1.14728122, 6.33409296, 5.94116577 ], [ 8.38465732, 8.52162264, 10.00985492 ], [ 9.22616868, 0.90448407, 7.10638246 ], [ 1.43441114, 8.82000937, 7.86180306 ], [ 3.43767756, 6.03452433, 11.02896006 ], [ 2.88322372, 0.12530416, 6.48210924 ], [ 9.64614279, 4.71468917, 0.5482857 ], [ 1.94153408, 3.77357406, 4.68189726 ], [ 2.71288777, 3.26626406, 10.50714563 ], [ 5.12613304, 1.44358671, 10.47834829 ], [ 8.70456056, 0.76028097, 1.25949374 ], [ 5.64893257, 3.95733825, 0.94367582 ], [ 8.46318504, 9.5490627, 1.08695363 ], [ 10.93563741, 9.87602041, 10.46884042 ], [ 2.67626397, 5.21992563, 2.1722306 ], [ 2.23169522, 8.58434893, 10.97282032 ], [ 6.47569977, 4.55084177, 5.36397 ], [ 10.26663988, 7.55350524, 3.58587421 ], [ 8.64775306, 10.58411815, 4.07932579 ], [ 1.38221895, 0.70777009, 10.55854112 ], [ 3.4227971, 10.74931048, 10.04896159 ], [ 9.59329961, 6.16445219, 8.84771499 ], [ 9.64278868, 4.65286438, 6.17467337 ], [ 8.4464428, 6.9528752, 1.30878567 ], [ 6.03859119, 9.72909561, 1.24430365 ], [ 5.99246938, 5.99040672, 2.74088196 ], [ 5.24179416, 8.48014107, 4.58790118 ], [ 2.34388021, 9.04250544, 5.38408879 ], [ 9.91257316, 1.09664447, 10.19439348 ], [ 6.68172268, 6.13324789, 10.91631452 ], [ 4.25381459, 8.65609297, 7.19950288 ], [ 0.54097225, 11.13374595, 8.17508622 ], [ 4.91753017, 4.36891206, 9.53189956 ], [ 1.96372822, 1.47456714, 3.83773512 ], [ 1.52004747, 2.69747301, 7.87784231 ], [ 0.25721786, 6.41489917, 0.57363308 ], [ 3.61242014, 11.21959607, 1.30404029 ], [ 6.00106069, 0.84504777, 2.74351562 ], [ 4.41338418, 2.06493431, 4.88481836 ], [ 6.63692654, 6.73059904, 8.07764563 ], [ 7.62836944, 11.17046151, 9.66530911 ], [ 3.49134576, 6.58210454, 4.93618371 ], [ 0.46030482, 1.00258971, 5.8587298 ], [ 1.73540423, 7.47078014, 3.02434336 ], [ 8.50359166, 4.86380261, 3.0299959 ], [ 10.90885186, 3.37763502, 9.93597118 ], [ 3.40744182, 2.45183769, 1.51614308 ], [ 7.77662965, 3.32329136, 11.21200142 ], [ 11.26531965, 2.51622591, 1.50454321 ], [ 3.89657956, 10.48118294, 4.04473078 ], [ 7.48072024, 2.25540242, 5.26295017 ], [ 5.20830378, 8.19743263, 10.37696014 ], [ 6.82900854, 2.33733275, 8.11788479 ], [ 3.88317387, 3.23731049, 7.09240372 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_4722" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4984928098215647142471312
4984928098215647142471312666680273841779295407941632375035974926952301369277262912539662842901354418749554676853818250507745112880815899366684530723640121
2025-04-16T17:48:35
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.109412
[ [ 1.07431572, -0.38801255, 0.11765239 ], [ -0.18501735, 0.04395523, 1.23685013 ], [ 1.16932139, 0.03422103, 1.08947354 ], [ 0.01202404, 0.51104974, 0.56368542 ], [ 0.50844089, 0.78971248, -1.27553614 ], [ -0.78433999, -0.56308536, 1.2154215 ], [ -1.75525317, 0.02921223, 0.65821767 ], [ -0.85385389, -0.12593365, -1.16181149 ], [ -0.49886353, -0.07903926, -0.76804768 ], [ 0.2362177, 0.72281895, -0.57007039 ], [ -0.64651272, 0.40713942, -0.54388827 ], [ 0.09538237, -0.14379611, -0.21751319 ], [ 1.11306557, -0.88185056, -0.32814277 ], [ -0.84906932, -1.10087105, -0.15040719 ], [ 0.56127829, -1.5344253, -1.39559211 ], [ -0.9647009, 1.16945923, -0.20576695 ], [ 0.6351107, 0.7956278, -0.18761217 ], [ 0.27265494, 0.3089104, -0.50939134 ], [ 0.48957051, 0.33015275, 0.18409036 ], [ -1.47629089, 0.33287081, -0.30197798 ], [ 0.04299286, 0.65598684, 0.54734261 ], [ 0.35576306, 1.58407261, 0.26352758 ], [ -0.27868932, -1.47985112, 0.39729466 ], [ 0.78566233, -0.56738678, 0.40395565 ], [ -0.2928784, 1.42075489, -0.36004828 ], [ -1.18358698, 0.44504216, -1.04149493 ], [ -0.30885368, -0.47917693, -0.36616501 ], [ 0.25672472, -0.55672556, 0.43571416 ], [ 0.82960465, -0.31824957, 1.08878565 ], [ 0.78914826, 0.09344737, -1.21261879 ], [ -0.92307701, 1.40569907, 2.54496896 ], [ 0.62245677, 0.65456228, 0.28436165 ], [ 0.10702642, 0.11196096, -0.26978791 ], [ 0.79210731, 0.72114137, -0.42693042 ], [ -0.02934346, -0.63328352, 0.05375508 ], [ 0.26702273, -0.07932387, 0.03926809 ], [ -0.56221725, -0.04634721, -1.98528627 ], [ -0.56680556, 0.66025458, -0.58613368 ], [ 0.28281495, 0.15254436, -0.53638224 ], [ -0.1406747, -0.0143677, -0.15909253 ], [ 0.3571824, -0.50836392, -0.34440123 ], [ -0.28714637, 0.14840805, -0.03525895 ], [ 0.83858826, -0.4573828, 0.29413508 ], [ -0.44918902, -0.38174226, -1.15710624 ], [ 0.72357666, 1.06674623, -0.13804029 ], [ 0.7051269, -0.42543611, -0.94488306 ], [ -0.21747128, -0.22906678, -0.1813869 ], [ -0.12361637, 0.29372613, 0.18594453 ], [ -0.22522458, -0.18186689, 0.64241131 ], [ -0.39829959, 0.42291364, -0.95472026 ], [ -0.50981491, 0.47873141, 0.87258232 ], [ 0.75299288, 0.41072358, 0.06384099 ], [ 0.63517533, -0.2438274, -0.31117765 ], [ -0.01137886, -0.63191856, -0.45620122 ], [ -0.52360331, -0.41321775, 1.17431867 ], [ -0.76673114, -0.32654697, 0.17007849 ], [ -0.66621816, 0.27931432, 0.48716237 ], [ 0.5761374, -0.59612344, 1.21741086 ], [ -0.40627496, 0.01301947, -0.68364273 ], [ 0.3345087, -0.03375859, -0.00028948 ], [ 0.03821796, -0.23856553, 0.41766704 ], [ -0.24532454, -0.7287259, -0.824532 ], [ 0.18579033, -0.59181744, -0.42250743 ], [ 0.53895296, -0.69979869, 0.40296205 ], [ 0.05329523, -0.29342294, -0.27912627 ], [ -0.24917712, 0.50022094, -0.50484021 ], [ -0.56480367, -0.11500521, -0.15833946 ], [ -0.20501557, 0.40560572, 0.48732622 ], [ 1.09601475, -0.70913096, 0.43811326 ], [ 1.12508176, -0.31221923, -0.17531549 ], [ -0.05458026, 0.58070834, -0.46350615 ], [ -0.06820853, -0.06729746, 0.48199315 ], [ -0.16529877, -0.61899651, -0.09244456 ], [ -0.52140534, 0.10574164, 0.03641553 ], [ 0.72560995, 0.25644906, 0.67697142 ], [ 0.02624379, 0.10037619, -0.43814069 ], [ 0.04314451, -0.05760899, -0.41925179 ], [ -0.05300844, -0.28512072, -0.18786355 ], [ 0.57152991, -1.3704542, 1.33328154 ], [ -1.29018639, 0.60118383, 0.21513454 ], [ -0.29044641, -0.44458197, -0.27640601 ], [ -1.11029734, -0.47406358, -0.03037817 ], [ 0.07941884, 0.44466301, -0.69086764 ], [ -0.97107071, 0.41468684, -0.2141144 ], [ -0.6427177, -0.61250376, -0.39416981 ], [ -0.25266214, 0.02364046, -0.24305256 ], [ 1.07866717, -0.81841178, 0.56880898 ], [ -0.4184794, 0.04936947, 0.70321007 ], [ -0.15356338, 0.01719009, -0.01582078 ], [ 0.75451124, 0.9609307, 0.69948805 ], [ -0.40058053, 0.36182169, 0.37072416 ], [ -0.25512158, -0.3093723, 1.20064191 ], [ 0.13233158, -0.55041365, 0.23800006 ], [ 0.47318369, 1.52214556, 0.36739796 ], [ 0.92440843, -0.04558024, 0.64911925 ], [ 0.71384127, -0.10916922, 0.13468117 ] ]
[ [ 0.037203998352089804, -0.0012864198698461, -0.0024318436802894584 ], [ -0.0012864198698461, 0.02452182179539141, 0.008000091147004708 ], [ -0.0024318436802894584, 0.008000091147004708, 0.027143573190005196 ] ]
true
null
null
null
null
null
3.050398
1.005193
null
CO_5894396120929366784250677
5894396120929366784250677840244918169503405116307894927674740987996271726185481693831005718655431341417758852933615230213870131222737185611469593366260322
9662434279348975297620068846377435768214528790525361953565041487861986073510470811602375586185108517922083740993959239087058536348419448904058335742878602
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.23451958, 1.52709083, 8.49525515 ], [ 0.97818688, 10.32248788, 6.35219509 ], [ 1.92188966, 5.58143575, 3.9400012 ], [ 2.2492362, 7.04098263, 0.921798 ], [ 10.97986991, 5.06280889, 10.19892485 ], [ 9.23202141, 8.55556835, 4.70462921 ], [ 7.60855168, 0.34226801, 8.23806165 ], [ 5.90144765, 2.73865128, 6.43480882 ], [ 9.7645604, 2.28580006, 0.21888987 ], [ 9.59626252, 0.69995111, 5.3975543 ], [ 1.48943423, 10.07302374, 9.74747736 ], [ 5.94769182, 6.5078178, 4.44736864 ], [ 4.47384501, 10.9242102, 5.93718411 ], [ 6.14932837, 2.67619588, 10.24590034 ], [ 5.16940467, 6.49925164, 9.64279978 ], [ 10.93756412, 5.93907377, 7.04864084 ], [ 7.23385362, 4.84471775, 1.27292164 ], [ 3.97369857, 1.02846017, 3.05581935 ], [ 8.50779538, 7.89799928, 8.30147643 ], [ 10.25972319, 5.90724985, 2.07240955 ], [ 2.36272929, 2.11273312, 6.00551966 ], [ 4.15649918, 9.53883993, 0.15747328 ], [ 0.74747371, 2.67156436, 3.16879355 ], [ 9.50535035, 10.43679773, 11.18258436 ], [ 2.79773319, 7.6010863, 6.76563454 ], [ 2.66114616, 1.31638316, 0.07596169 ], [ 2.8346264, 4.29424194, 8.5454454 ], [ 3.65455508, 4.21702957, 0.40318089 ], [ 7.27789714, 8.1115833, 0.25594974 ], [ 7.3911445, 10.87773446, 2.34762485 ], [ 3.50477253, 8.45639309, 3.65864686 ], [ 8.56087648, 3.81466328, 4.77599813 ], [ 0.92786022, 5.33697372, 8.52865897 ], [ 7.57968625, 7.41755414, 5.07849012 ], [ 6.04480476, 0.57175498, 6.89432929 ], [ 10.48624918, 10.17030833, 5.417461 ], [ 3.62834961, 8.4538794, 1.74032613 ], [ 0.28063468, 4.67549017, 3.16563918 ], [ 10.2657078, 2.25927418, 4.25207912 ], [ 3.60737804, 6.34209615, 8.13252688 ], [ 9.79321136, 7.72441775, 6.64547695 ], [ 8.02890295, 9.80532253, 7.8993177 ], [ 1.11965185, 6.43384433, 5.80007638 ], [ 8.64997796, 8.76792062, 10.26827383 ], [ 9.2991592, 0.90802467, 7.3706132 ], [ 1.62230551, 8.81232012, 7.94994674 ], [ 3.71639359, 6.21357928, 11.1643201 ], [ 2.75048919, 0.10700546, 6.63588161 ], [ 10.04395245, 4.37683844, 0.50582458 ], [ 2.02458388, 3.72147342, 4.84055335 ], [ 2.16926429, 3.77380552, 10.39190903 ], [ 4.22812664, 2.1234707, 10.6723374 ], [ 8.72904248, 0.68657024, 1.25350075 ], [ 5.56947333, 3.86798038, 0.76309206 ], [ 8.6196688, 9.41380236, 1.30548345 ], [ 0.07741063, 10.02343679, 11.13784101 ], [ 2.85266441, 5.24903431, 1.99579448 ], [ 2.40064692, 8.53063745, 10.72390442 ], [ 6.76694186, 4.44270381, 5.59451436 ], [ 10.08491818, 7.38101668, 3.44195798 ], [ 8.37756604, 10.5089783, 4.09203029 ], [ 1.10666048, 1.08816023, 10.15291203 ], [ 3.24632768, 10.92784427, 10.2546207 ], [ 9.86372626, 6.33008683, 8.9353229 ], [ 9.80718579, 4.66982562, 6.1045396 ], [ 8.506335, 6.60363828, 1.26741412 ], [ 6.15744067, 9.67863799, 1.09655678 ], [ 6.14473786, 5.54367696, 2.77175951 ], [ 5.39843823, 8.20442761, 3.60212883 ], [ 1.90053776, 8.97754123, 5.22551484 ], [ 9.6744073, 0.78407009, 10.07793238 ], [ 6.65582887, 6.12862396, 11.0224561 ], [ 4.2784107, 9.03646305, 6.50818545 ], [ 0.3178969, 10.83532409, 8.24589683 ], [ 4.64248356, 4.40022841, 9.55663753 ], [ 1.96132262, 1.26650662, 4.03937983 ], [ 1.53849051, 2.73271879, 7.8667858 ], [ 0.33369562, 6.39079623, 0.52869634 ], [ 3.46263373, 0.01707103, 1.32566738 ], [ 6.00621813, 0.83961536, 2.7129025 ], [ 4.44476613, 1.68512413, 5.10620889 ], [ 6.85000299, 7.02455319, 8.46410002 ], [ 6.77110411, 0.70754486, 10.02349457 ], [ 3.81872391, 6.54224865, 4.90852771 ], [ 0.36398324, 1.15540281, 6.28948953 ], [ 1.78946273, 7.34769397, 2.97460301 ], [ 8.60298944, 4.59260329, 2.8810097 ], [ 10.57463022, 3.20238352, 9.57332074 ], [ 2.97439964, 2.54490451, 1.80626003 ], [ 7.82605017, 3.01629462, 11.28459461 ], [ 0.12890321, 2.02307139, 1.39404474 ], [ 4.0318058, 10.52240144, 3.91761888 ], [ 7.82435957, 2.06750974, 5.3418929 ], [ 5.32668762, 8.27227701, 10.4493358 ], [ 6.50784261, 2.79792851, 8.24845787 ], [ 3.86851286, 3.32540534, 6.99207194 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1941" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4984573086935359657104950
4984573086935359657104950449055706013784957117765303722237767920234934356926340141110199074097973031332866329713020474706786659142344716413779553094788370
2025-04-16T19:49:42
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.81922
[ [ 0.4055723, 0.57061345, 0.42181093 ], [ -0.22447509, -0.50757775, 0.10869113 ], [ -1.38400309, -0.12921878, -0.64031273 ], [ -0.57965522, -1.04585915, 1.87340768 ], [ -0.6347038, 0.37149088, -0.11847643 ], [ 0.20985168, -0.34075911, -0.03442904 ], [ 0.92647774, -0.22173376, 0.06134841 ], [ 0.36726806, 0.07153694, 0.59925125 ], [ 0.28087094, 0.05027523, 0.80261722 ], [ -0.5649313, 0.39035388, -0.17936772 ], [ -0.30716495, -0.74791855, -0.53227837 ], [ -0.18191609, -0.33582375, 0.13663436 ], [ -0.15241009, 0.56576047, 0.12265091 ], [ 0.6787338, -0.77480997, 0.81766099 ], [ 0.88648634, -1.35042824, -1.11588819 ], [ -0.78474977, 1.0138726, -0.30454661 ], [ 0.53229478, 0.04065851, -0.23990855 ], [ 0.59891019, -0.31642204, -0.33971001 ], [ -0.5592754, -1.32807494, 1.17263786 ], [ 0.52067951, -0.89087346, -0.85003037 ], [ 0.70002261, -0.05778266, -0.20030657 ], [ -0.61793626, -0.34286819, 0.78856038 ], [ 0.01438071, 0.70265779, -0.36516782 ], [ -1.60981086, -0.66342921, 0.55423032 ], [ -0.86611858, -0.04863859, 0.37588344 ], [ -0.29339208, 0.54885844, 0.89730849 ], [ -0.25367855, -0.33903878, 0.48845076 ], [ -1.57938883, 1.14916807, 0.40383786 ], [ 0.64650616, -0.16945242, 0.30912287 ], [ 0.69677686, 0.30912862, -0.74000564 ], [ -1.12729517, 1.07865385, 0.08431094 ], [ -0.87965815, -1.40969985, -1.54915567 ], [ -0.39520582, 0.13521421, -0.28624058 ], [ 0.85919471, 0.38910163, 0.25547318 ], [ -0.41891074, -0.33381852, -0.68117632 ], [ -0.11193753, -0.84426197, -0.4614633 ], [ 0.13438315, 0.82163179, -1.72501563 ], [ -0.73749663, -0.41939797, 0.29679738 ], [ -0.32256512, 0.1453138, 1.10598705 ], [ 0.08408723, 0.14191749, 0.04186318 ], [ 0.66936305, -1.16130275, -0.73104376 ], [ -0.68386619, 1.39457048, -0.58583264 ], [ 0.99922857, 0.25934348, 0.30228418 ], [ 0.00613846, 0.14064013, -0.14976626 ], [ -0.75864142, 0.78872465, 0.28798976 ], [ -0.01426154, 0.68445505, 0.03378998 ], [ 0.39255107, 0.24758802, -0.50050236 ], [ 0.05021416, -0.41318547, -0.32593361 ], [ 0.46682295, 0.97247452, -0.03949489 ], [ 0.09377582, -1.08526227, 0.12488206 ], [ 0.30361695, 0.72522585, -0.43160679 ], [ 0.19578006, 0.56695906, -0.24193375 ], [ 0.33013025, -0.15218828, -0.2597048 ], [ 0.97145889, -0.05170005, 0.01214098 ], [ 0.29529456, 0.17597931, -0.1113511 ], [ 0.4402948, -0.19848378, 0.31159353 ], [ 0.77209644, -0.35069012, -0.90204814 ], [ -0.13177369, 0.31736772, 0.20970829 ], [ 0.71210052, 1.12122167, 0.39284682 ], [ -0.76941539, 0.65651954, 0.88873649 ], [ 0.60553505, -0.51416981, 0.10232011 ], [ -0.54211025, -0.90208065, -0.55429927 ], [ 0.40435192, 0.85531753, -0.07736953 ], [ 1.48496745, -0.64387089, 0.4987848 ], [ 0.1752475, 0.124006, 0.09045675 ], [ -0.87261484, -0.37288519, -0.46809592 ], [ 0.04279217, -0.1157568, 0.0496971 ], [ 0.57788847, -0.03199687, -0.39172644 ], [ 0.22859133, 0.79914369, -0.07613106 ], [ 0.32554277, -0.25444042, -0.48856244 ], [ 0.57843194, 0.32449921, -0.24900914 ], [ -0.31737898, -0.65014607, 0.31571418 ], [ 0.16363616, 0.42964851, 0.01641782 ], [ 0.56805094, -0.11733076, -0.43123438 ], [ -0.27592941, 0.61165284, 0.62891797 ], [ -0.17567064, 0.46089473, 0.28925966 ], [ -0.85193707, 0.57632686, -0.29653164 ], [ 0.05021916, 0.06279491, -0.4510185 ], [ 0.44137567, 0.02273803, -0.9841439 ], [ -1.63673644, 0.40600923, 0.16745303 ], [ 0.0096819, 0.0616684, 0.64881826 ], [ -0.30775689, 0.03518013, 0.3457757 ], [ 0.08785027, 0.18141424, -0.01394415 ], [ -0.03469393, -0.03160949, 0.31555554 ], [ 1.17941209, 0.57810184, 0.76877314 ], [ 0.21344036, -0.0507124, 1.337085 ], [ 0.10453208, 0.12821523, 0.53766879 ], [ 0.07071624, -0.43960168, 0.30013735 ], [ 0.37195792, -0.24120086, -0.48207948 ], [ -0.5770532, 0.14016274, -0.69901323 ], [ -0.53660442, -0.01973778, -0.17713642 ], [ 0.24544344, -0.68737373, 0.05402534 ], [ 0.31820705, -0.06269935, 0.09495074 ], [ 0.43806635, 0.06385762, 0.23114648 ], [ -0.32137574, -0.69208279, 0.17739037 ], [ -0.44551465, -0.59835071, -0.77934035 ] ]
[ [ 0.02819463531894773, -0.006560693998113295, 0.006164349836205025 ], [ -0.006560693998113295, 0.02008635662398501, 0.0072708532809468394 ], [ 0.006164349836205025, 0.0072708532809468394, 0.033072199295694535 ] ]
true
null
null
null
null
null
2.271769
0.923198
null
CO_1113217210586488234154592
11132172105864882341545924265577131397238741528742415448266664400968559097201184104440777300166788936329309903969030033033707757639155519072192836223328134
6105721127173049095505728021436298123176076472158760598277925345499930870828437758063692067974643419300675839767719146159218091991193545876000594538766419
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.1343491, 1.58978211, 8.87552496 ], [ 1.06198658, 10.48088362, 6.34213241 ], [ 1.92783869, 5.66998118, 4.0803408 ], [ 2.22179716, 7.0117201, 0.85879346 ], [ 10.73985971, 5.33130396, 10.32562877 ], [ 9.1399713, 8.62097034, 5.00513536 ], [ 7.54562361, 0.25232757, 7.79329621 ], [ 5.81757441, 2.50774936, 6.07903904 ], [ 9.6363731, 2.50739905, 0.23112715 ], [ 9.70033158, 0.659323, 5.25914661 ], [ 1.44256875, 9.98946524, 9.70731297 ], [ 5.93771411, 6.35338401, 4.56545689 ], [ 4.49270554, 10.17927012, 5.99170282 ], [ 6.20149393, 2.92319369, 9.88834934 ], [ 5.16666032, 6.61713075, 9.50823361 ], [ 10.916979, 5.91588524, 7.24209904 ], [ 7.25539767, 5.07342264, 1.23842202 ], [ 3.93389457, 0.94314775, 3.03148358 ], [ 8.31388195, 7.95101127, 8.1761955 ], [ 10.06932747, 6.17415765, 2.33479311 ], [ 2.43146749, 2.13832895, 5.85352546 ], [ 4.2177243, 9.49754599, 0.33339742 ], [ 0.49670418, 2.79768107, 3.29958302 ], [ 9.26480052, 10.62123999, 10.85960955 ], [ 2.74303072, 7.55114994, 6.90679169 ], [ 3.25971773, 1.09993741, 11.03557992 ], [ 3.06814295, 4.13744933, 8.59538742 ], [ 3.69714049, 4.06093215, 0.80811581 ], [ 7.22877289, 8.23949699, 0.29222663 ], [ 7.46578336, 10.97188053, 2.33159603 ], [ 3.51989657, 8.38668814, 3.69311193 ], [ 8.59724683, 3.92120219, 4.9128761 ], [ 0.86625374, 5.31691906, 8.78524056 ], [ 7.6326434, 7.20797126, 4.91439619 ], [ 5.81473817, 0.27509453, 6.66853009 ], [ 10.57523521, 10.11613064, 5.50183172 ], [ 3.94420186, 7.97332142, 1.81314013 ], [ 0.17538836, 4.90974394, 3.1740491 ], [ 10.00703216, 2.38988442, 4.02134828 ], [ 3.50488899, 6.13007969, 8.17193128 ], [ 9.80238841, 7.72719723, 6.78170834 ], [ 8.00102602, 9.56937863, 7.15722371 ], [ 1.0253143, 6.39979303, 5.95537405 ], [ 8.39842306, 8.6810974, 10.05973746 ], [ 9.44901393, 0.70955676, 7.20823751 ], [ 1.53026798, 8.65240407, 8.05046728 ], [ 3.34551699, 5.80899058, 11.0579704 ], [ 2.89126464, 0.15608224, 6.50659319 ], [ 9.50100003, 4.63159632, 0.56358173 ], [ 1.7666764, 3.85203052, 4.96340205 ], [ 2.92211546, 3.12851326, 10.41897997 ], [ 5.10548448, 1.39539397, 10.41632455 ], [ 8.69820253, 0.80922532, 1.16956736 ], [ 5.57527134, 4.0205321, 0.68480192 ], [ 8.54082634, 9.57534998, 1.15251026 ], [ 11.01778663, 9.82734503, 10.53826179 ], [ 2.72307893, 5.01584813, 2.34051023 ], [ 2.30927636, 8.531997, 10.99122404 ], [ 6.43269348, 4.26851026, 5.19678582 ], [ 10.20302332, 7.60950733, 3.64450475 ], [ 8.35847212, 10.60470904, 4.15861327 ], [ 1.38751767, 0.94752277, 10.26881651 ], [ 3.37042965, 10.56337453, 10.11818718 ], [ 9.56168575, 6.28357279, 8.93330579 ], [ 9.8042835, 4.60217223, 6.28185432 ], [ 8.39518734, 6.94903834, 1.45925118 ], [ 6.05721142, 9.73013318, 1.24220451 ], [ 5.97744696, 5.87505727, 2.71866142 ], [ 5.2309051, 8.35352314, 4.72664672 ], [ 2.30998446, 9.03572153, 5.46387489 ], [ 9.93150609, 1.06461459, 10.15769084 ], [ 6.68107406, 6.30458435, 10.97700784 ], [ 4.29677908, 8.70480653, 7.27761175 ], [ 0.44261871, 11.04547889, 8.1736033 ], [ 5.09293485, 4.42157238, 9.22348539 ], [ 2.03783379, 1.47705036, 3.74130478 ], [ 1.74743145, 2.52585161, 7.85532686 ], [ 0.22550894, 6.36749304, 0.63886002 ], [ 3.38419257, 11.05284559, 1.39951136 ], [ 6.04804479, 0.84387913, 2.76539831 ], [ 4.33517583, 1.98042696, 4.80098285 ], [ 6.60676206, 6.93467722, 8.16834729 ], [ 7.65873275, 11.13629815, 9.63926587 ], [ 3.64657976, 6.51856275, 4.8316609 ], [ 0.37705959, 0.98415676, 5.59675795 ], [ 1.74956028, 7.42292752, 2.85490029 ], [ 8.57529865, 4.76132987, 3.03973433 ], [ 10.7058399, 3.38842868, 9.85140741 ], [ 3.35513487, 2.23247673, 1.53248562 ], [ 7.73005126, 3.14145976, 11.20515056 ], [ 11.31438805, 2.48571667, 1.4647255 ], [ 3.87783788, 10.46726663, 4.00978251 ], [ 7.8099451, 2.08937238, 5.40269645 ], [ 5.30494848, 8.38315762, 10.3934665 ], [ 6.83882118, 2.37980576, 8.02324588 ], [ 4.09969813, 3.27008767, 7.08652289 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5572" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4986068988657620701661992
4986068988657620701661992518099979523119745270597023580653888920260027014375824412324497108779709375868424953871750785694653010942472760457276284076470895
2025-04-16T16:48:35
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.386261
[ [ 0.65085139, 1.19838931, -0.12406568 ], [ 0.10399078, 0.64469598, -0.07553658 ], [ 0.39983718, -0.38754016, 0.44294376 ], [ -1.06551753, -0.5339671, 0.51214166 ], [ -0.92937777, -0.26863432, -0.24387052 ], [ 0.01498102, -0.02210238, 0.36541297 ], [ -0.62945301, 0.7520588, 0.47923545 ], [ -0.59005907, 0.12257171, -0.31076454 ], [ -0.04788424, -0.17989443, -1.56270348 ], [ 0.24064645, 1.17590128, -1.07363054 ], [ 0.74435323, 0.23181654, 0.97550153 ], [ 1.28049657, 0.11244312, 0.36926426 ], [ 1.0735744, 0.10495725, -1.0888165 ], [ -0.53929876, -0.96354395, 0.21787127 ], [ 1.00817274, -0.11726397, -0.99157244 ], [ -0.26181845, 0.52821604, -0.55820222 ], [ 0.1496456, 0.77352886, 0.04547075 ], [ 0.63208511, 0.16374237, 1.15946522 ], [ 0.24679539, 0.30702487, 0.71628241 ], [ -1.5707099, 1.66056412, -0.56011244 ], [ -0.58360119, 0.07290951, 0.22592149 ], [ 1.35420128, -0.45279293, 0.00625844 ], [ -1.10763467, -0.87562683, 0.20055648 ], [ 0.17740702, -0.78430443, -0.37272805 ], [ -0.02521439, -0.06139646, 1.05482122 ], [ -0.04305814, 0.58814722, 0.46726674 ], [ -1.08293561, 0.19872882, -0.58007522 ], [ -0.54292075, -0.81294794, -0.21433679 ], [ -0.27036044, 0.46182419, 0.02348068 ], [ -0.40287503, 0.53274379, -0.2995272 ], [ 0.05875982, -0.18659753, -0.37726023 ], [ 1.09188413, -0.48497249, -0.48846215 ], [ 1.16422934, -0.47172585, 0.57394253 ], [ -0.46785923, 0.05559958, 0.02608356 ], [ -0.61376243, 0.07513194, -0.64238893 ], [ -0.18125688, -0.6369719, -0.38461761 ], [ -0.80671704, -0.48089637, 1.04741701 ], [ 0.18489317, 0.22331393, 0.14291912 ], [ -0.04560317, -0.67635004, -0.06325053 ], [ -0.28207992, -0.6074993, 0.13720853 ], [ -0.4988962, 0.29974154, -1.24183027 ], [ 0.07962343, -2.18792118, 0.10705376 ], [ 0.65608203, 0.58725023, -0.18816489 ], [ 0.62853237, 0.36591903, -0.26825492 ], [ -0.73384237, 0.57848575, -0.0029486 ], [ 0.969525, -0.57830372, 0.14270338 ], [ 0.27865697, 0.03042468, -0.35483011 ], [ 1.03965797, -0.29345762, 0.59738607 ], [ -0.03916576, -0.77469215, -0.02541739 ], [ 0.3682043, 0.45115321, 0.46981411 ], [ 0.25478526, 0.10126409, -0.11218333 ], [ 0.23438356, 0.32043601, -0.13286057 ], [ -0.20181232, -0.1774535, 0.61457678 ], [ 0.1327889, 0.58182626, -0.20854764 ], [ 0.16278451, 1.01714126, -0.26874509 ], [ -0.5372046, 0.19085047, -0.22284824 ], [ 0.05980419, 0.13554445, 0.26813581 ], [ 0.18233353, -0.36605283, -0.17608094 ], [ -0.05933125, -0.00031633, 0.37626776 ], [ 0.85719974, -0.61264408, -0.16168167 ], [ -0.54510005, -0.78069081, -0.74467389 ], [ 0.52917519, 0.02120707, 0.31626353 ], [ -1.42957428, -0.40675035, -0.63348612 ], [ -0.62405514, -0.08319741, 0.6971158 ], [ -1.47505362, -0.79633641, -0.50891267 ], [ 0.40033334, -0.94760772, 0.05669403 ], [ 0.30565826, 0.22435443, 0.46791656 ], [ -0.03016798, -0.26295102, 0.07553466 ], [ -0.29678254, 0.78337296, -0.14763219 ], [ -0.22237235, 0.23991313, -0.01645672 ], [ 0.38403438, -0.44721935, 0.05469935 ], [ -0.13206362, -0.91772064, -0.42880127 ], [ -0.1497571, 0.75992335, -0.05934708 ], [ -0.13999177, -1.16283949, -1.13475312 ], [ 0.60122449, -0.05251336, -0.75985238 ], [ 1.04232085, -0.46167109, 0.01967075 ], [ 0.62163546, 0.26018259, -0.08776088 ], [ 0.86628062, 0.09920436, 0.63435951 ], [ 0.16244392, -0.88883839, -0.80430584 ], [ 0.14421732, -0.29914395, 0.20752001 ], [ -0.12507193, 0.35970514, 0.65664634 ], [ 0.07274144, -0.19205555, 0.78003237 ], [ -0.10572852, 0.05095821, 0.03352723 ], [ -0.53873635, -0.11584244, 0.16805974 ], [ -0.45060506, -0.27492862, 0.09740428 ], [ -0.04593978, 0.91837905, 0.15272946 ], [ -0.18556606, 0.62087259, -0.68715237 ], [ -0.25196198, 0.32768192, 1.11658788 ], [ 0.05148716, 0.56715685, -0.19811063 ], [ 0.297627, 0.85921735, 0.66301143 ], [ -0.03912909, 0.64774486, 0.28326438 ], [ -0.00962944, -0.03584901, 0.18332381 ], [ -0.27011925, 0.5129819, 0.59953632 ], [ -0.81108392, 0.16680387, 0.68638643 ], [ -0.17164047, 0.20099555, -0.49449521 ], [ 0.19093076, -0.16913933, 0.4287474 ] ]
[ [ 0.05011668078760671, 0.005204486447840196, -0.003653150722594791 ], [ 0.005204486447840196, 0.041418051785617464, 0.0014197014302107585 ], [ -0.003653150722594791, 0.0014197014302107585, 0.03961111450890546 ] ]
true
null
null
null
null
null
2.353365
0.913723
null
CO_9750482044517592654547168
9750482044517592654547168478868600272051890692788507091014382563149929430290045454293790575780572895305079263691581434784774625303587420584608113443991018
8099122371114739623188731329854966145927668896762695600944925647558600623639764196525376686466461961766273558878241317239617933477640319294338542991341949
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.00715087, 1.49757633, 8.3215473 ], [ 1.04138006, 10.20844643, 6.30623303 ], [ 1.96864638, 5.65707308, 3.9009965 ], [ 2.2708114, 7.36450284, 0.68473564 ], [ 11.28423332, 5.10713791, 10.20207118 ], [ 9.09478225, 8.4765896, 4.80735958 ], [ 7.85784576, 0.45074642, 8.28117705 ], [ 5.91347215, 2.48062268, 6.44209224 ], [ 9.74098926, 2.37063845, 0.14734172 ], [ 9.82009899, 0.71655978, 5.33829611 ], [ 1.23216732, 9.92515939, 9.62029522 ], [ 5.73481714, 6.29497927, 4.42656702 ], [ 4.47049033, 10.59310747, 6.13332255 ], [ 5.89134282, 2.54725641, 10.3703575 ], [ 5.08125997, 6.68342109, 9.75526586 ], [ 10.93760116, 6.07293389, 7.08339956 ], [ 7.18606263, 4.68346187, 1.34653902 ], [ 4.04906546, 1.15089829, 2.98222406 ], [ 8.37277953, 7.89374605, 8.38944133 ], [ 10.22820902, 5.75758433, 2.09575318 ], [ 2.48546935, 2.12892452, 5.89789595 ], [ 4.66407905, 10.29166403, 11.32236451 ], [ 0.93782331, 2.68424315, 3.04052026 ], [ 9.35309058, 10.32691241, 11.31152609 ], [ 2.86774438, 7.47371291, 6.54533878 ], [ 2.22552934, 1.19688653, 0.09834198 ], [ 2.95030588, 4.23073595, 8.6688812 ], [ 3.58890894, 4.25318206, 0.56025639 ], [ 7.2177225, 8.01424229, 0.61326555 ], [ 7.54651672, 10.97252802, 2.45936074 ], [ 3.47661655, 8.84390634, 3.2631422 ], [ 8.57255328, 3.83201494, 4.92988958 ], [ 0.8987699, 5.23357661, 8.34716919 ], [ 7.41488218, 7.42364139, 4.86946919 ], [ 6.02913758, 0.34446685, 6.97741172 ], [ 10.62051739, 10.12906027, 5.39077923 ], [ 3.52075399, 8.90434315, 1.16375734 ], [ 0.28122473, 4.71624347, 3.0525834 ], [ 10.4574839, 2.27535908, 4.13854875 ], [ 3.59222703, 6.29761656, 8.19317431 ], [ 9.64539935, 7.72334564, 6.74499323 ], [ 8.08269237, 9.93656315, 7.95016359 ], [ 1.15137425, 6.36241117, 5.76475084 ], [ 8.33620309, 8.64097629, 10.40103158 ], [ 9.53132629, 0.98396121, 7.34317462 ], [ 1.3978884, 8.71096606, 7.6059767 ], [ 3.73633802, 6.29362301, 0.00729884 ], [ 2.73341352, 0.09414087, 6.53382796 ], [ 9.93220139, 4.38017284, 0.50346622 ], [ 2.01863225, 3.65937037, 4.60508777 ], [ 1.85844134, 4.36936309, 10.57007755 ], [ 3.55237828, 2.34504387, 10.56161811 ], [ 8.90829444, 0.60049386, 1.2415892 ], [ 5.4475822, 3.4991874, 0.90544368 ], [ 8.61507682, 9.27497276, 1.61976384 ], [ 11.21735747, 9.88058961, 11.11841956 ], [ 2.82155969, 5.11664624, 2.154352 ], [ 1.8165501, 8.18430803, 10.33404561 ], [ 6.65814486, 4.25362516, 5.47456319 ], [ 9.93374424, 7.33210972, 3.54522299 ], [ 8.4655954, 10.69884424, 4.27361162 ], [ 0.80145222, 0.83031743, 10.05537932 ], [ 3.02181528, 10.83909468, 10.30215224 ], [ 10.03289708, 6.41602159, 8.93851579 ], [ 10.0083354, 4.70955541, 6.09703637 ], [ 8.30970905, 6.53425327, 1.48165163 ], [ 6.19568289, 9.7433858, 1.33584993 ], [ 6.05334475, 5.2928526, 2.81886926 ], [ 5.06053109, 7.77165008, 3.34880675 ], [ 2.35664034, 8.98107378, 5.10475327 ], [ 8.93091287, 0.60073914, 10.01382899 ], [ 6.42089058, 6.2145381, 11.29885501 ], [ 4.48405826, 8.70197369, 6.69721822 ], [ 0.22841587, 10.83213913, 8.15057429 ], [ 4.62705611, 4.44926792, 9.86769296 ], [ 1.94882295, 1.23293218, 3.97001057 ], [ 1.6549242, 2.65764612, 7.83263785 ], [ 0.10543858, 6.39941926, 0.4941284 ], [ 3.45667881, 0.11535047, 1.42348888 ], [ 6.01409941, 0.95682161, 2.58004765 ], [ 4.50249495, 1.70321856, 5.03947511 ], [ 6.68661636, 6.97797979, 8.33634664 ], [ 5.78539611, 0.55694567, 10.56865195 ], [ 3.75192906, 6.24295454, 5.05601875 ], [ 0.48120637, 1.1109026, 6.17880367 ], [ 1.98012775, 7.42733471, 2.80889552 ], [ 8.66291766, 4.25339007, 2.97245651 ], [ 10.55869464, 3.01016499, 9.61597186 ], [ 2.79017264, 2.49307386, 1.82251737 ], [ 7.70664769, 2.92110792, 11.2206768 ], [ 0.24307461, 1.89492159, 1.15105385 ], [ 4.28386849, 10.57369609, 4.06247727 ], [ 8.01154936, 1.95784898, 5.3927585 ], [ 5.47657781, 8.58066048, 10.35899815 ], [ 6.67403909, 2.36853966, 8.43404147 ], [ 4.05745307, 3.27187004, 7.06853904 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_681" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4986639157711513299406068
4986639157711513299406068843019663706048614462199559227166405721438331760535530946711051757145694635959533374917853975634051804763057257356439985188724163
2025-04-16T18:08:07
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.577752
[ [ 0.75640831, 0.9450375, 0.05509703 ], [ -0.11300158, -0.75025608, 0.36773727 ], [ -1.49261873, -1.29128084, -0.27825382 ], [ -0.20718572, -1.73806471, 1.32696609 ], [ 0.33445209, -0.56224545, -0.06171055 ], [ 0.69915906, -0.01305951, 0.09667658 ], [ -0.62149665, -0.26655253, -0.16223935 ], [ 0.02904748, -0.55073441, 0.87287236 ], [ -0.02209506, 1.52346366, 1.03566095 ], [ -0.45184591, 0.25981802, 0.93380292 ], [ -0.67665563, -0.82623534, -1.37056825 ], [ 0.00602776, 0.18041267, 0.37334035 ], [ -0.2102973, 0.7607232, 0.43195986 ], [ 0.4275253, -0.04729594, 0.22792766 ], [ 0.7775594, -1.79180457, -1.20795139 ], [ -0.47569059, 1.24803797, 0.50283105 ], [ 1.08779974, 0.01312257, -1.06960706 ], [ 0.35961202, -0.36444283, 0.45119483 ], [ 0.25862616, -1.36192395, -0.12024366 ], [ 1.76652477, -0.66798877, 0.04977454 ], [ 0.25954863, 0.15334873, 0.15938852 ], [ -0.74677716, -0.0680622, 0.36003231 ], [ 0.01071565, 1.11434573, 1.44868821 ], [ -0.99040399, -0.10860591, 0.57139786 ], [ -0.93834085, 0.3963892, 1.15208336 ], [ -0.63446284, 0.80638851, 0.36442484 ], [ -0.61448419, 1.22148567, 0.38018435 ], [ -0.87656396, 1.99775873, -0.11273876 ], [ 0.57660583, -0.71066023, 0.61037381 ], [ 0.1923011, 1.02145962, -0.3667555 ], [ -0.60980194, 1.61383736, 0.61998815 ], [ -0.20488715, -0.85217178, -0.89754982 ], [ 0.081041, -0.15706883, -0.883884 ], [ -0.60359861, -0.20444234, -0.10819838 ], [ 0.29388445, -0.46904134, -0.07001432 ], [ 0.03343274, -0.01846313, -0.35408548 ], [ -0.26207836, 0.32065601, -0.60044699 ], [ -0.25637996, -0.36751871, 0.78900182 ], [ 0.85833187, 0.30485583, 0.18191831 ], [ -0.88406518, -0.39876904, -0.51126382 ], [ -0.19988824, -0.74581974, 0.10234784 ], [ -0.48688878, -0.15336999, -0.07890334 ], [ 1.4719329, -0.02179849, -0.27354181 ], [ 0.08020847, 0.596804, 0.02284856 ], [ 0.29679538, 0.92904781, -0.70197167 ], [ 0.20969449, 0.64142381, -0.44869207 ], [ 0.05278651, 1.26565382, -0.13607686 ], [ 0.15975341, -0.63024159, -0.58969502 ], [ -0.27571254, -0.39088858, 0.80482879 ], [ 0.42328715, -0.65987365, -0.46788663 ], [ 0.51676366, -0.8190393, 0.78452779 ], [ -0.5126273, 0.2516964, -0.03878462 ], [ 0.25828359, -0.4223609, 0.3144538 ], [ -0.01763382, -0.60705969, -0.34263679 ], [ -0.56917999, -0.68023979, 0.366196 ], [ 0.07521334, -0.47237595, 0.43121348 ], [ 0.09870229, 0.30220748, 0.2093651 ], [ -0.11893803, 0.2313129, 0.26923419 ], [ 0.65345253, 1.1792869, -0.05080507 ], [ -0.61625564, -0.03641591, -0.06856789 ], [ 0.5876866, -0.19414954, -0.56626165 ], [ 0.18320232, -0.10508354, 0.11653642 ], [ 1.08813467, 0.7384152, -0.09640983 ], [ 0.2639331, 0.38143434, -0.93554992 ], [ -0.32262691, -0.28367475, -0.18204525 ], [ -2.31745072, 1.2332147, -1.09411557 ], [ 0.83903394, -0.26810438, 0.00636979 ], [ 0.56229542, 0.52478632, 0.77066573 ], [ 0.89885962, -0.16842873, -0.29121877 ], [ 0.28251859, -0.14069622, 0.09887788 ], [ 0.26548536, -0.66118364, -0.35207554 ], [ -0.12165048, 0.04846349, 0.9243829 ], [ 0.16841402, 0.62335989, -0.27813825 ], [ 0.28222613, -0.37026538, -1.01747606 ], [ 0.37393729, -0.37219226, 0.95065945 ], [ -0.33570128, 0.58523149, 0.11796823 ], [ -1.00076922, -0.22549715, -0.07033962 ], [ 0.30678221, 0.88644392, 0.1262407 ], [ 0.16008123, -1.07745524, -0.9680412 ], [ 0.27466929, -0.07043286, -0.20264912 ], [ 0.05363505, 0.59154714, 0.36537146 ], [ -0.15040703, 0.38207855, 0.02389449 ], [ -0.15436397, 0.08627519, -0.19119683 ], [ -0.38029986, -0.23117969, -0.27437359 ], [ 0.27094852, 0.26429482, 0.38026469 ], [ 0.4105604, -0.38925529, 0.30946505 ], [ -0.23156354, -0.12750944, 0.13470148 ], [ 0.11833822, 0.27745797, 0.31096379 ], [ -0.28492314, -0.15747875, -0.82658223 ], [ 0.5468335, 0.0552719, -0.20182555 ], [ -1.24902998, -0.60276767, -1.95131726 ], [ -0.29186022, -0.65039094, -0.61477582 ], [ -0.80683234, -0.29754485, 0.93398012 ], [ 0.93341633, 0.80749099, 0.77386356 ], [ -0.10339124, -0.26099867, -0.38719215 ], [ 0.46227247, -0.87031101, -1.18715974 ] ]
[ [ 0.025523350690001532, -0.010433347218394264, 0.0057714874627135745 ], [ -0.010433347218394264, 0.017282888590755798, 0.009402649092756005 ], [ 0.0057714874627135745, 0.009402649092756005, 0.027879466570730777 ] ]
true
null
null
null
null
null
2.844026
1.001128
null
CO_6604054837066486288759926
6604054837066486288759926902194467586857894173697636101735916968194021478377080903590682670848694057987554122766217006713179933916940874774846413861398319
2917978445896999141365544529387812911617986281745895845463819652913515550542191349745158121189932606325351067882989060762360583488013722814348684855265094
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.12222003, 1.59163608, 8.86771233 ], [ 1.07103244, 10.49069524, 6.37183407 ], [ 1.92148214, 5.70380873, 4.08342176 ], [ 2.20708619, 7.01747574, 0.86374017 ], [ 10.71630818, 5.35095937, 10.33111477 ], [ 9.12912269, 8.60963513, 5.01952355 ], [ 7.58133594, 0.26347766, 7.80527812 ], [ 5.82551292, 2.51001051, 6.07474786 ], [ 9.63540532, 2.47699869, 0.21805205 ], [ 9.70268235, 0.64467355, 5.23678401 ], [ 1.46050355, 10.0111534, 9.75389521 ], [ 5.95980299, 6.35208961, 4.54521959 ], [ 4.51102304, 10.17537173, 5.98249042 ], [ 6.18869573, 2.94922334, 9.90181519 ], [ 5.15018092, 6.59993804, 9.50091098 ], [ 10.90730198, 5.90870808, 7.23250416 ], [ 7.24916914, 5.07443664, 1.26395441 ], [ 3.94998491, 0.93120572, 3.02188632 ], [ 8.28558821, 7.96768871, 8.1913464 ], [ 10.05227888, 6.1649661, 2.31868113 ], [ 2.4474689, 2.13670305, 5.84967217 ], [ 4.2183336, 9.50187807, 0.340245 ], [ 0.50194455, 2.79471658, 3.30838778 ], [ 9.25826383, 10.61160534, 10.83624202 ], [ 2.75612632, 7.55130108, 6.88386804 ], [ 3.29608706, 1.11042812, 11.02195273 ], [ 3.04480374, 4.12024462, 8.57101303 ], [ 3.6950435, 4.04047189, 0.81695637 ], [ 7.22816177, 8.21903491, 0.28045046 ], [ 7.45367637, 10.95054846, 2.31983391 ], [ 3.4977098, 8.38527716, 3.68239417 ], [ 8.60259698, 3.9083257, 4.90522039 ], [ 0.83377498, 5.38421024, 8.83452683 ], [ 7.67543228, 7.20030184, 4.97277759 ], [ 5.81993266, 0.31908888, 6.57645608 ], [ 10.58261336, 10.08449763, 5.50134228 ], [ 3.9345228, 8.02797687, 1.7621201 ], [ 0.20337643, 4.90731805, 3.09472004 ], [ 9.97294562, 2.36670551, 4.08350696 ], [ 3.57754155, 6.21414315, 8.20709209 ], [ 9.81776227, 7.68104959, 6.76915962 ], [ 8.00529568, 9.65033858, 7.15738901 ], [ 1.0002241, 6.45835921, 5.98221001 ], [ 8.38850562, 8.61998014, 10.07106328 ], [ 9.40509277, 0.74179353, 7.24443316 ], [ 1.55050233, 8.66609708, 8.08560044 ], [ 3.31224663, 5.7603058, 11.0613048 ], [ 2.88035825, 0.17163681, 6.58035605 ], [ 9.50148742, 4.71306757, 0.51325552 ], [ 1.68142741, 3.86980228, 5.03195535 ], [ 2.89957192, 3.20027792, 10.34837443 ], [ 5.16267175, 1.40281959, 10.44393455 ], [ 8.63631622, 0.83317882, 1.11170598 ], [ 5.59769139, 4.08561958, 0.73640678 ], [ 8.57666896, 9.62061052, 1.12217267 ], [ 11.04194327, 9.88175316, 10.58674128 ], [ 2.79718246, 4.99956201, 2.33335528 ], [ 2.29586885, 8.55857612, 11.03409359 ], [ 6.44738428, 4.29841121, 5.25942883 ], [ 10.18738854, 7.62328043, 3.69135573 ], [ 8.32501131, 10.57767911, 4.19209176 ], [ 1.39034405, 0.88117578, 10.2226291 ], [ 3.36323641, 10.5851923, 10.13892989 ], [ 9.58700129, 6.27593384, 9.02700491 ], [ 9.83991755, 4.59330345, 6.26796248 ], [ 8.46044544, 6.89283175, 1.45518081 ], [ 6.03700018, 9.7233547, 1.24830581 ], [ 5.97156533, 5.87065597, 2.66927364 ], [ 5.193032, 8.40219274, 4.75480043 ], [ 2.30951643, 9.03786848, 5.40397397 ], [ 9.95977638, 1.08648266, 10.18439935 ], [ 6.7085378, 6.26417173, 10.95114904 ], [ 4.29733592, 8.71466165, 7.29651182 ], [ 0.44083567, 11.04453683, 8.21533638 ], [ 5.06191023, 4.46570835, 9.18906055 ], [ 2.05500781, 1.49334134, 3.75417787 ], [ 1.69333919, 2.64981332, 7.8308607 ], [ 0.26079936, 6.30153013, 0.61845652 ], [ 3.42809628, 11.1490064, 1.35788976 ], [ 5.95541925, 0.79793157, 2.76867165 ], [ 4.35031846, 1.90029871, 4.8494637 ], [ 6.64121228, 6.89936947, 8.20349904 ], [ 7.69442288, 11.12631965, 9.65412186 ], [ 3.67588138, 6.51963135, 4.89602578 ], [ 0.42190376, 1.00310203, 5.67046076 ], [ 1.73946848, 7.44986103, 2.94658514 ], [ 8.61790547, 4.79737699, 3.08302024 ], [ 10.69159718, 3.34135519, 9.86521655 ], [ 3.49010234, 2.23516365, 1.53812865 ], [ 7.69857119, 3.14721234, 11.17497803 ], [ 0.00284055, 2.53520347, 1.53506887 ], [ 3.92468557, 10.46333743, 4.03263546 ], [ 7.85657481, 2.08404318, 5.29040247 ], [ 5.23551328, 8.33772794, 10.39414537 ], [ 6.78207746, 2.31929361, 8.06593336 ], [ 4.03056442, 3.27294408, 7.05944855 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5559" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4986313512110849506990088
4986313512110849506990088023195064135026834334134239988805871730232448862607749684606332996126199954252824294423805587034454917043443710545711926425156464
2025-04-16T21:51:00
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.090374
[ [ -0.13710412, 1.45342352, -0.19958857 ], [ -0.22204997, 0.50094114, 0.02463012 ], [ -0.50650322, 0.35516623, 1.4349135 ], [ -0.02553098, 1.31149296, 0.2869271 ], [ -0.58765117, 0.35824687, 0.27647927 ], [ -0.08260999, 0.81998286, 1.40268635 ], [ 1.09784043, 0.09959303, -1.41489139 ], [ 0.37734778, 0.58138542, 0.68117172 ], [ 0.80603275, -0.01080477, 0.0334466 ], [ -0.16475343, 0.78923592, -0.0884523 ], [ -0.27940208, 0.74128135, 0.25796101 ], [ 0.61233701, -0.45685313, 0.5138157 ], [ 0.70840827, -0.86804027, 0.6164694 ], [ -0.54904626, -0.88635194, -0.61472915 ], [ 0.76791854, -0.20368566, 0.78657687 ], [ 0.00316531, 0.32605217, -0.32581069 ], [ 1.19665302, -0.25573571, -1.48689669 ], [ -0.79601061, 0.61021309, 0.12562024 ], [ 0.43539832, -1.01921417, -1.18093766 ], [ -1.86990314, 0.82773911, -1.33234286 ], [ 0.15332333, 0.08127265, 0.04960748 ], [ -0.43101208, 0.08887343, -0.53003628 ], [ 0.34752569, -1.70311456, 0.29790854 ], [ 0.69336185, 0.62529964, -0.54683277 ], [ 0.5634276, -0.55710626, -0.40877284 ], [ -0.61925589, -0.43995461, -0.7900442 ], [ 0.07481285, -0.47942367, -0.23047025 ], [ -0.3539428, 0.36694986, 0.46856032 ], [ -0.45798306, -0.39942544, 0.90991096 ], [ -0.63963783, 0.01796631, -0.83110617 ], [ 0.55884648, -0.22863978, -1.64203711 ], [ -0.99838819, -0.79030608, 1.09846193 ], [ 0.31295926, -0.21363492, -0.63001287 ], [ -1.25248912, -0.65534219, -0.51672612 ], [ -0.4711181, -0.42696679, -0.45402147 ], [ -0.04657407, -0.94474831, -0.07243375 ], [ -0.4347558, -0.71377856, 0.39872991 ], [ 0.6990033, 0.78119739, 0.12152804 ], [ -0.17549964, 0.74034123, -0.17839978 ], [ -0.10632882, 0.46205133, -0.02183717 ], [ -0.27945493, -0.18792192, 0.20869273 ], [ -0.60906556, -0.01676002, 0.35809909 ], [ 0.35164099, -0.37542973, 0.59515639 ], [ -0.26257536, 0.36951056, 0.3765366 ], [ 0.82202298, 0.09485897, -0.3639779 ], [ -0.03903056, 0.13541524, 0.12349425 ], [ 0.12919828, -0.63877543, 0.19604163 ], [ -0.82227142, -0.44850719, 0.10944848 ], [ 0.13454784, -0.31591869, 0.9480307 ], [ -0.53763769, 0.65943994, -0.88969203 ], [ -0.84062052, -0.07336444, -0.66405602 ], [ 0.03736692, 1.04571206, 0.50267446 ], [ -0.58681799, -0.68636163, -0.08494725 ], [ 0.83713632, -0.17734336, -0.26525298 ], [ -0.78214796, -0.10277447, -0.09106838 ], [ 0.22638963, 0.1037373, -0.13709567 ], [ 0.28349643, -0.35179564, -1.08684362 ], [ 0.20054814, -1.27959457, 0.60906289 ], [ 0.27977117, -0.75756632, -0.19821165 ], [ 0.24781709, -0.62962655, -0.73460915 ], [ -0.03309273, -0.1153903, 0.03099015 ], [ 1.11228056, 0.09060796, 0.68952412 ], [ -0.81387473, -0.42523977, 0.43980842 ], [ -0.0934614, -0.60924758, -0.37699255 ], [ -0.37695732, 0.17430631, -0.72989088 ], [ -0.04534492, 0.07058846, 0.40745759 ], [ 1.18954867, -0.05593546, -0.47138353 ], [ -0.63401436, 1.18030568, 1.45657638 ], [ -0.58675014, -0.00372319, 0.5413888 ], [ -0.4252128, 0.03212299, 0.92376215 ], [ -0.55462206, -0.6443175, 0.12992253 ], [ -1.03643244, 0.5673539, -0.09072149 ], [ -0.45585769, 0.59079164, -0.31536558 ], [ -0.44796778, -0.76475464, -0.13414585 ], [ 1.23291023, 0.74256972, 0.78335007 ], [ -0.92571286, 0.29319779, 1.10165797 ], [ -0.37481461, 0.4042188, 0.89659908 ], [ 1.01370919, -0.0043416, 0.73332705 ], [ -0.33956326, 0.10634866, -0.26064762 ], [ 1.05982257, -0.07014492, 0.23719799 ], [ 0.96385452, 0.2603539, -0.37158717 ], [ 0.33505782, 0.24154243, 0.47273943 ], [ 0.10128646, 0.48175375, 0.52994 ], [ -0.08351876, -0.26566549, -0.19957159 ], [ 0.23250368, -0.56604763, 0.43291263 ], [ 0.52998451, -0.42666917, 0.31644644 ], [ 0.84460603, 0.29030698, 0.15220135 ], [ 0.87989422, 0.28763666, -0.45107534 ], [ 0.68115271, 0.83100185, -0.94230896 ], [ -1.28184378, -0.11299695, -0.53813327 ], [ 0.0534077, 0.39373567, 0.1431048 ], [ 0.31458786, -0.02065377, -0.207873 ], [ 0.35234177, 0.90936683, -0.1077717 ], [ 0.48744793, -0.43454908, -0.47526199 ], [ -0.07953754, -0.0880061, 0.48396227 ], [ 0.26808757, -0.36557067, -1.05307917 ] ]
[ [ 0.05094155133111777, 0.0005257354458083476, -0.0000827629665035242 ], [ 0.0005257354458083476, 0.03493449849620974, 0.005943522422169151 ], [ -0.0000827629665035242, 0.005943522422169151, 0.03572513622837655 ] ]
true
null
null
null
null
null
2.440661
0.985952
null
CO_4704942916301597130224932
4704942916301597130224932527394248299884541723766869929197902555912897690218316573930009835595739281637631768104229043031446301533943944209670513466102433
10983963442652792176668328336966805172380376667425347723347017855324836056862912832819677455599022971797753566456206461542439656352258779020648157564173868
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.13995545, 1.34915717, 8.48204897 ], [ 1.02368885, 10.35187221, 6.35738776 ], [ 2.03808372, 5.58631267, 3.89145169 ], [ 2.20646963, 7.1110184, 0.91025976 ], [ 11.15536579, 5.01400538, 10.12955469 ], [ 9.31750628, 8.50584873, 4.63541721 ], [ 7.42898271, 0.52571021, 8.42040839 ], [ 5.8979663, 2.67707732, 6.29823969 ], [ 9.63159486, 2.34865879, 0.11342965 ], [ 9.59691374, 0.65863768, 5.45416864 ], [ 1.52955229, 10.004972, 9.68051359 ], [ 5.97660347, 6.56173423, 4.37051395 ], [ 4.50422033, 10.85531951, 6.01333138 ], [ 6.07720162, 2.79459898, 10.30090033 ], [ 5.16183347, 6.49634403, 9.54183751 ], [ 10.86683135, 6.07211873, 7.0492489 ], [ 7.18851049, 4.86740223, 1.35966952 ], [ 3.97710242, 0.96695669, 3.05837484 ], [ 8.38184408, 8.06351938, 8.35545098 ], [ 10.3573548, 5.81365869, 2.05139753 ], [ 2.37735393, 2.13127336, 5.99026555 ], [ 4.2958402, 9.66658686, 0.27646654 ], [ 0.73680886, 2.59705296, 3.02420899 ], [ 9.49888797, 10.3313758, 11.26563336 ], [ 2.79137754, 7.61756105, 6.72207027 ], [ 2.63125631, 1.20321363, 0.02890962 ], [ 2.75923481, 4.27163064, 8.51624292 ], [ 3.57144354, 4.22284945, 0.40770817 ], [ 7.29995249, 8.05097269, 0.40631928 ], [ 7.50414182, 10.97838755, 2.40201542 ], [ 3.48558525, 8.54886489, 3.78752447 ], [ 8.74726901, 3.74195974, 4.74639866 ], [ 0.95282024, 5.38169395, 8.43258642 ], [ 7.70704309, 7.50873482, 4.95530731 ], [ 6.01543619, 0.52003614, 6.97076944 ], [ 10.60216952, 10.20604944, 5.36233753 ], [ 3.49971535, 8.60435589, 1.74950091 ], [ 0.20595844, 4.56486968, 3.10065752 ], [ 10.26173169, 2.14008243, 4.2133776 ], [ 3.6116009, 6.24378635, 8.05170628 ], [ 9.7883452, 7.80055868, 6.63155112 ], [ 8.04777357, 9.9491615, 7.9678787 ], [ 1.16502919, 6.5135373, 5.80228711 ], [ 8.53090743, 8.69693849, 10.29634188 ], [ 9.20216521, 1.07600532, 7.44866293 ], [ 1.7760959, 8.86789145, 7.86058581 ], [ 3.63501614, 6.23810413, 11.12057206 ], [ 2.81609828, 0.15468463, 6.72309027 ], [ 10.00996516, 4.47273448, 0.40398823 ], [ 2.12986804, 3.72050791, 4.79899587 ], [ 1.96477065, 4.01033256, 10.49991205 ], [ 4.13686371, 2.09266452, 10.61486984 ], [ 8.85810838, 0.6521131, 1.25355151 ], [ 5.43725044, 3.7901348, 0.79242948 ], [ 8.67600239, 9.36558311, 1.50942851 ], [ 11.28668832, 9.75202685, 10.98946117 ], [ 2.81990376, 5.26171786, 2.08898139 ], [ 2.43108841, 8.66237158, 10.82704808 ], [ 6.70721847, 4.41909302, 5.43802312 ], [ 10.19633265, 7.25626314, 3.50450107 ], [ 8.41021973, 10.56016193, 4.15923164 ], [ 1.05170116, 0.80447857, 10.05176701 ], [ 3.39447447, 10.90685628, 10.15334448 ], [ 10.0003756, 6.44022933, 8.9723038 ], [ 9.91725352, 4.59296323, 6.17795735 ], [ 8.43454224, 6.59915336, 1.33955232 ], [ 6.11764539, 9.73645008, 1.28591494 ], [ 6.02900242, 5.44579621, 2.75535229 ], [ 5.4745045, 8.1671518, 3.48586758 ], [ 2.0779446, 9.05320393, 5.16221857 ], [ 9.61411834, 0.7315123, 10.04988778 ], [ 6.74003225, 6.01285112, 10.95209302 ], [ 4.43407171, 8.84855565, 6.43220053 ], [ 0.23557264, 10.74196451, 8.18399692 ], [ 4.53337761, 4.34075303, 9.60162355 ], [ 2.02718436, 1.21056458, 3.89812004 ], [ 1.5391866, 2.66244679, 7.77397638 ], [ 0.26989427, 6.41495468, 0.39534571 ], [ 3.5100317, 11.26972265, 1.39141232 ], [ 5.8981529, 0.87716376, 2.64611366 ], [ 4.35234531, 1.60867991, 5.17055247 ], [ 6.65889397, 7.09836227, 8.27526948 ], [ 6.55226794, 0.81829292, 10.12632293 ], [ 3.73092249, 6.6499477, 4.80610993 ], [ 0.3014593, 1.09739347, 6.21620717 ], [ 1.64099882, 7.36825586, 2.91050562 ], [ 8.61254829, 4.39672554, 2.87441375 ], [ 10.44636905, 3.09623084, 9.66089092 ], [ 2.6686061, 2.40193736, 1.78938988 ], [ 7.80412681, 3.1582914, 0.14074633 ], [ 11.25023616, 2.00275671, 1.35036445 ], [ 4.0480432, 10.52132049, 4.08155363 ], [ 7.79477687, 1.9646969, 5.31063546 ], [ 5.40811061, 8.27720106, 10.60422923 ], [ 6.67356404, 2.69347685, 8.21391067 ], [ 3.94863307, 3.29815867, 7.13560036 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3066" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4993608246195931137270487
4993608246195931137270487434767993270621508339012564762455075464274547285264035364921223222815486783064028169713767037807547878651765608579727794721616926
2025-04-16T18:55:31
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-954.086613
[ [ 1.31277426, -0.46464442, -0.93075706 ], [ 1.46569523, -0.74009494, 0.3146944 ], [ 0.48235607, 0.88051116, 0.73313635 ], [ -0.00326215, 0.05613901, 0.15086291 ], [ 0.43438657, -0.34394359, 0.41870838 ], [ -0.30886513, 0.33937563, 0.39729068 ], [ 0.52864664, -0.75676504, -1.8548683 ], [ -0.21367285, 0.50520102, 0.1718767 ], [ 0.21818474, 0.4097508, 0.3992619 ], [ -0.11680288, 0.32822054, 0.54758981 ], [ -0.93891414, 0.65112661, 0.36286661 ], [ -1.06025411, 0.43489669, 1.20141164 ], [ 0.34102929, -0.68798015, 0.5018644 ], [ -1.20588456, 0.28918863, -1.16363799 ], [ 0.59268238, -0.55237619, -0.33788477 ], [ 0.1245452, 0.53386548, -0.94762899 ], [ 0.37765595, -0.4121985, -1.178966 ], [ -0.28623509, -0.03199897, -0.77789482 ], [ -1.81900568, 0.37101425, 0.22982883 ], [ -0.26112945, 0.28730671, 0.04639385 ], [ -0.61125675, 0.33045594, 0.11847193 ], [ 0.06752038, -0.95314646, 0.17666081 ], [ -0.89599004, 0.67257503, -0.18840861 ], [ 1.23846098, -0.46378582, 0.5720812 ], [ 0.5991618, 0.54540013, 0.07913686 ], [ -0.38124051, 1.11997557, -0.55140245 ], [ 0.42793869, -1.17861119, -0.13426266 ], [ 0.12578637, 0.44866862, -1.64022661 ], [ 0.07382732, 0.50970683, -0.8905078 ], [ -0.40684657, 0.77799899, -0.50148307 ], [ -1.16141265, -0.22456788, 0.2871577 ], [ -0.20506445, -0.55982126, 0.72461152 ], [ -0.81309009, 0.34605566, 0.17132902 ], [ 0.66278583, 0.06668949, 0.0076372 ], [ 0.22039543, 0.82437692, -0.09039655 ], [ -1.17510036, 0.24212247, -0.74524059 ], [ -0.04582046, -0.11782493, -0.34739562 ], [ -0.51006832, -0.25402725, -0.46830932 ], [ 0.53098529, 0.21718074, -0.28769571 ], [ -0.04294984, 0.99680029, 0.08360416 ], [ 1.44725293, -0.76968598, -0.83120189 ], [ -0.78755089, 0.67879659, 0.46376877 ], [ -0.8558929, -0.20525728, 0.58792694 ], [ -0.35898481, -0.35836296, 1.23509234 ], [ -0.255679, -0.34778631, 0.65216272 ], [ -0.0972193, -0.15269347, 0.06618093 ], [ -0.1994411, -0.51576776, 0.09791824 ], [ -0.25405646, 0.38242547, -0.38267829 ], [ 0.93991736, -0.30309697, -0.00164585 ], [ 0.31856725, -0.85410148, 0.53821887 ], [ -0.03994922, -0.65258647, 0.63842745 ], [ -0.1793267, 0.29493088, 0.1624347 ], [ -0.24079033, -0.88787707, 0.0756964 ], [ -0.60929997, -0.69760773, 0.21572233 ], [ -0.10944112, -0.06220307, -0.17275133 ], [ 0.09446831, 0.14017638, -0.33952947 ], [ -0.82571012, 0.80153634, 0.50971485 ], [ 0.03276398, 0.37095787, -0.14959573 ], [ 0.29728388, 0.89371305, -0.25915838 ], [ -0.04045623, -0.21798268, -0.26879834 ], [ 0.36087585, -0.05209525, 0.50383301 ], [ 0.19122625, 0.33938383, -0.15519099 ], [ 0.51968436, -0.23274764, 0.52463194 ], [ -0.3117005, 0.41840342, -0.82868377 ], [ -0.24031785, -0.73470792, 0.07020212 ], [ 0.20585187, 0.6370373, 0.14684594 ], [ 0.17263692, 0.44006934, -0.04303614 ], [ -0.44695527, 0.04173946, 0.05856635 ], [ 0.59248816, -0.13561688, 0.01754465 ], [ -0.25689912, 0.39852548, 0.023155 ], [ -1.36393878, -1.266736, 0.84976826 ], [ 1.14202596, 0.10110431, 0.08898853 ], [ 0.08564315, 0.12682985, 0.12563758 ], [ -0.14336796, 0.14645989, 0.7672049 ], [ 0.2719936, -0.34654972, 0.34596619 ], [ 0.86511594, -0.71345295, -0.21579588 ], [ -0.82991085, 0.26746851, 1.28593728 ], [ -0.62805047, -0.12904584, 0.72671559 ], [ -0.18143627, -0.27323177, -1.6985926 ], [ 1.41263393, -0.77598345, -0.02461151 ], [ 0.78193945, -0.02807395, 0.67003018 ], [ 0.60672989, 0.39280153, -0.23560023 ], [ -0.04018156, 0.24373725, 0.90669683 ], [ 0.11418192, -0.46588893, 0.08413268 ], [ -0.4481025, 0.04998272, -0.49022257 ], [ -0.28125224, -0.24247064, 0.40017515 ], [ 0.58763275, -0.16179585, -0.21358463 ], [ 0.25779518, 0.88976613, 0.35028798 ], [ 0.10928792, -0.13255125, -0.18701774 ], [ 1.13654883, -0.36584122, -0.1885861 ], [ -0.24816516, -0.24201706, -0.74989729 ], [ -0.02233741, -0.31852987, -0.25998071 ], [ -0.71707951, -0.43907156, 0.09403477 ], [ -0.17820793, 1.59448632, 0.2905116 ], [ 0.87351167, -0.47042064, 0.54071722 ], [ 0.38700385, -0.52862005, -1.08860063 ] ]
[ [ 0.02475859703919105, -0.004834960558925165, 0.0032983549325300452 ], [ -0.004834960558925165, 0.022436670435279894, 0.005328387431928255 ], [ 0.0032983549325300452, 0.005328387431928255, 0.02404677424437924 ] ]
true
null
null
null
null
null
2.071882
0.936354
null
CO_1044582782761323002251161
10445827827613230022511613427627294960533539080385881731259422167214137523617845273575616691396281713052550713997705786677012802429096322682553817481216019
13004452928115122043085909305257921986675086046576403546800181633156891922439402126733959896932464573474187500671728477592888259129595494678711233644206613
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.29593142, 1.569272, 8.73643354 ], [ 1.05439782, 10.41300782, 6.36672705 ], [ 1.96143591, 5.67161048, 3.99938164 ], [ 2.34294008, 7.02417728, 0.94917167 ], [ 10.87609179, 5.26880211, 10.24321173 ], [ 9.19050144, 8.59383448, 4.90094983 ], [ 7.56503861, 0.36479263, 7.85382298 ], [ 5.82546431, 2.50356332, 6.19305557 ], [ 9.62760787, 2.51061019, 0.22043862 ], [ 9.77067008, 0.67391898, 5.36202914 ], [ 1.38157577, 9.88292214, 9.66420606 ], [ 5.98963971, 6.46832865, 4.55058368 ], [ 4.45472492, 10.27630908, 6.00131254 ], [ 6.14624311, 2.8325233, 10.19165105 ], [ 5.14305973, 6.43394834, 9.54037169 ], [ 10.98535296, 6.00521433, 7.14510755 ], [ 7.25029631, 5.05273092, 1.32174759 ], [ 3.94811293, 1.03356708, 3.07386936 ], [ 8.41557838, 7.86970803, 8.17404402 ], [ 10.1546791, 6.05726444, 2.14813071 ], [ 2.48947004, 2.10070997, 5.92913515 ], [ 4.2153809, 9.59375778, 0.21850002 ], [ 0.56744306, 2.81800266, 3.38915536 ], [ 9.11205268, 10.59218728, 10.77997403 ], [ 2.81617056, 7.49188664, 6.81950169 ], [ 2.994692, 1.09061976, 11.1841399 ], [ 2.85991294, 4.17325842, 8.5982325 ], [ 3.67912775, 4.09134973, 0.80284338 ], [ 7.17963141, 8.1277236, 0.31949957 ], [ 7.44939358, 10.98998153, 2.26419993 ], [ 3.58419279, 8.57744481, 3.63761638 ], [ 8.61066555, 3.89209782, 4.84300506 ], [ 0.99404485, 5.24873, 8.62846722 ], [ 7.62970214, 7.32721173, 5.08838637 ], [ 5.92018548, 0.16761063, 6.58920307 ], [ 10.68526623, 10.03611059, 5.45036746 ], [ 3.92707282, 8.21596109, 1.70360093 ], [ 0.20566999, 4.97611505, 3.19903054 ], [ 10.11605995, 2.40070708, 4.31827475 ], [ 3.60281756, 6.00816058, 8.05086835 ], [ 9.81018314, 7.65209488, 6.72090479 ], [ 8.24780336, 9.66547021, 7.18997529 ], [ 1.25395835, 6.41292737, 5.89408197 ], [ 8.32761586, 8.73712656, 9.96360339 ], [ 9.47359554, 1.08713377, 7.30794515 ], [ 1.59272462, 8.71156857, 7.92255767 ], [ 3.52698989, 5.96765177, 11.05979831 ], [ 2.93137669, 0.1073322, 6.62218464 ], [ 9.51990735, 4.82572466, 0.45854013 ], [ 1.82790514, 3.83329767, 4.80751751 ], [ 2.69592607, 3.32298784, 10.41788984 ], [ 4.8977618, 1.44118983, 10.67649704 ], [ 8.64461477, 0.88730654, 1.09209373 ], [ 5.59742707, 3.93208354, 0.86068334 ], [ 8.52274687, 9.61562291, 1.11796861 ], [ 10.93346554, 9.77438821, 10.57690587 ], [ 2.98508261, 5.11759146, 2.28473632 ], [ 2.29507624, 8.57705813, 11.0481939 ], [ 6.55368413, 4.25831967, 5.37278405 ], [ 10.06947816, 7.55007125, 3.52417767 ], [ 8.45594784, 10.55787188, 3.98774019 ], [ 1.22749456, 0.78957319, 10.18853305 ], [ 3.27703824, 10.68782931, 10.05699379 ], [ 9.8635656, 6.33476355, 8.97475835 ], [ 9.84223931, 4.86681106, 6.07098996 ], [ 8.34825603, 6.84876716, 1.36820996 ], [ 6.07196657, 9.65898688, 1.24691907 ], [ 6.17143844, 5.94709294, 2.75752314 ], [ 5.34192859, 8.49511851, 4.47133562 ], [ 2.42262886, 9.01571264, 5.37844146 ], [ 9.95581817, 1.09658715, 10.11677881 ], [ 6.41699072, 6.17155559, 11.17229452 ], [ 4.39256669, 8.67027655, 7.13914685 ], [ 0.37790704, 10.93241495, 8.12725682 ], [ 5.01444009, 4.33608945, 9.4765768 ], [ 1.8700777, 1.4578692, 3.90375423 ], [ 1.57739245, 2.68512572, 7.66780002 ], [ 0.46003914, 6.29575693, 0.43816711 ], [ 3.41473024, 11.11032606, 1.46953864 ], [ 5.84444335, 0.94121708, 2.60991223 ], [ 4.30851864, 2.03122912, 4.84676953 ], [ 6.72260887, 6.80051313, 8.34987718 ], [ 7.50325517, 11.21346373, 9.65190659 ], [ 3.72163033, 6.63707937, 4.81336095 ], [ 0.45599495, 1.00636121, 5.96586952 ], [ 1.84398857, 7.45485555, 2.91598912 ], [ 8.61295922, 4.74380872, 3.03705478 ], [ 10.66259093, 3.30872359, 9.79525985 ], [ 3.10460326, 2.32621744, 1.61092214 ], [ 7.70509158, 3.24187222, 11.3198916 ], [ 11.09965805, 2.60898627, 1.61122623 ], [ 3.91215905, 10.60078834, 4.05345963 ], [ 7.90936259, 2.0531075, 5.4638716 ], [ 5.31403421, 8.21693645, 10.46931513 ], [ 6.522287, 2.27949131, 8.13256359 ], [ 3.98531884, 3.18720169, 7.16223942 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5218" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4988683377535440825893509
4988683377535440825893509790672229269064942122418106198037171877901083128330356674493899933528591209065718819629462000532942604542512631600614469640278461
2025-04-16T21:27:46
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.272275
[ [ -0.27796201, -0.06183259, -0.35523226 ], [ 0.44644757, -0.99583388, -0.9025187 ], [ 0.38557718, 0.92340005, -0.12592383 ], [ 0.32318254, -0.51676513, 0.27700704 ], [ -0.18681273, 0.20543893, -0.46410056 ], [ 0.03183951, -0.37705706, -0.10185256 ], [ 0.50432952, -0.97765524, -0.37014059 ], [ 0.3139193, 1.26898087, 0.12926821 ], [ 0.20247397, -1.1139598, -0.42360832 ], [ -0.89554417, 0.40072682, 0.30356643 ], [ 0.2316562, 0.52048654, 0.9298791 ], [ -0.16293087, 0.39343858, 0.32042924 ], [ -0.68003242, 1.23944864, -0.2719117 ], [ 0.025036, 0.26227371, -0.63212774 ], [ -0.96149523, -0.07664211, 0.9747328 ], [ 0.14494552, -0.50727632, 0.04611545 ], [ 1.21434187, 0.8850561, -0.04110683 ], [ -0.53805253, 0.03471645, -0.18831774 ], [ 1.29824247, 1.26623337, -0.42243762 ], [ 0.86136945, 0.46067248, 0.53750211 ], [ 0.28231434, 0.19830794, 0.82950129 ], [ -0.67890681, -0.9586624, 0.12743659 ], [ 0.1541869, 1.8040175, -0.38080223 ], [ 1.04422435, 2.6096966, -0.30971544 ], [ -2.35646599, -1.98776109, 0.53916424 ], [ 0.53168443, 0.71816953, 0.0818073 ], [ 0.00680539, 0.05657277, -0.05949748 ], [ -2.14957539, 0.50009335, 0.18826532 ], [ -0.46896352, -0.18855919, 0.68773455 ], [ 0.11456516, -0.38965691, 0.35999621 ], [ 0.36777954, -0.99499744, -0.36846976 ], [ -0.88422351, -1.52955769, 1.79111348 ], [ -0.21896307, -0.40125981, 0.32787291 ], [ -0.5367455, 0.3055785, -0.07607733 ], [ 0.23167139, -0.32904613, 0.11083666 ], [ -0.35015134, -1.17582178, -0.54180447 ], [ 0.45495576, -0.02811968, 0.67984065 ], [ 0.23172603, -0.41183284, 0.21355814 ], [ 0.70986807, -0.35990553, 0.11189809 ], [ -0.19522151, 0.16187018, -0.40227088 ], [ 0.05114969, 0.30877133, -0.19774473 ], [ -0.52542471, -0.15173536, 0.41859587 ], [ -0.2733219, -0.80789794, 0.695299 ], [ -0.64877537, -0.95332884, -0.74221383 ], [ 0.05109508, 0.34044624, -0.57017063 ], [ -0.02910677, 0.3268972, -0.24525697 ], [ 0.0647604, 0.65148402, -0.07020083 ], [ 0.62464418, 0.41964707, -0.01077897 ], [ 0.43691477, 0.27752817, -0.49759418 ], [ -0.11098279, -0.75665281, 0.24383162 ], [ 0.16078426, 0.02789756, -0.1973319 ], [ -1.17873726, -0.82981913, 0.16433554 ], [ -0.7192712, -0.16766259, 0.02375214 ], [ 0.96738192, 0.10155153, 0.20538489 ], [ -0.50441649, -0.5984594, 0.29208164 ], [ -0.11933086, -0.21907897, -0.25159643 ], [ 0.05810342, -0.45802483, 0.16822714 ], [ -0.16494641, -0.13804076, -0.82226798 ], [ -0.02396999, -0.27607706, -0.50664934 ], [ -0.01285909, 0.09125253, -0.19260547 ], [ 0.08829185, 0.10304239, 0.38095781 ], [ 0.69676427, -0.66108365, 0.9130314 ], [ 0.3078532, 0.23609447, 0.37726952 ], [ 0.49381976, -0.07022248, -0.11629643 ], [ 0.86860331, 0.6516929, 0.04659622 ], [ -0.86650893, -0.05655952, -0.2289051 ], [ -0.1513225, -0.16533429, -0.7726316 ], [ -0.07164699, -0.00502288, -0.09670381 ], [ -0.53968326, -0.77562825, 0.15726479 ], [ 0.70858508, 0.52304948, 0.69362896 ], [ -0.16368565, 0.13998964, 0.47141284 ], [ 0.75737417, -0.29053689, 1.04971526 ], [ 1.28562469, 0.68294023, 0.40116274 ], [ -0.19369003, 0.49576694, -0.28522396 ], [ -0.35807728, -0.26147289, 0.14726514 ], [ -0.13318643, 0.07928997, -0.07802688 ], [ 0.37253684, 0.08489795, -0.51883684 ], [ 0.61019026, 0.01711328, -0.10157133 ], [ -0.16856163, 0.68092192, -0.6819306 ], [ 1.03340091, -0.02184443, 0.04324022 ], [ -0.10012907, 0.59692699, 0.52636122 ], [ -0.93702172, -0.05236004, -0.07738271 ], [ 0.05373565, 0.55574909, -0.14855075 ], [ 0.04352596, 0.33291434, -0.31228038 ], [ -0.40297326, 0.47199667, -0.3343614 ], [ 0.07205322, -0.24618316, -0.26070454 ], [ -0.17155368, 0.31931812, -1.11843578 ], [ -0.74718232, -0.06762959, -0.00285099 ], [ 0.06151965, -0.57281612, 0.10511238 ], [ -0.18665461, -0.04675762, 0.01597204 ], [ -0.2012485, 0.12503123, -0.03273261 ], [ -0.29744025, -0.67650808, -1.24163456 ], [ 0.58066426, 0.76817237, -0.16381397 ], [ 0.81044915, -0.41095201, -0.34058401 ], [ 0.57524887, -0.5666689, 0.09235714 ], [ -0.34863257, -0.01390426, 0.51195279 ] ]
[ [ 0.044024779050127555, -0.007058466578018862, -0.0047825457321764965 ], [ -0.007058466578018862, 0.04396473961455524, 0.002655298164240945 ], [ -0.0047825457321764965, 0.002655298164240945, 0.036479557048346115 ] ]
true
null
null
null
null
null
3.129668
0.886835
null
CO_2681718056369555095346327
2681718056369555095346327403103082178537919195329282450796179783155774106630393822322576808119485723137317789651843809493501514320299307571771232593568506
1825077627086364323086620517942443526441493646576995599218864826602817962445656875589771234441214624629303773509651715060433479187896843094038510425411623
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.21652826, 1.47144449, 8.52669681 ], [ 0.95256215, 10.33257469, 6.56428134 ], [ 1.84061225, 5.57567003, 3.90132064 ], [ 2.25303771, 7.11566624, 0.96911191 ], [ 11.11658677, 5.15278196, 10.20527484 ], [ 9.20460617, 8.59365139, 4.77737139 ], [ 7.54944768, 0.48198211, 8.31099983 ], [ 5.87773297, 2.49736719, 6.27416394 ], [ 9.77053367, 2.40972858, 0.13690278 ], [ 9.65787579, 0.75996624, 5.44899738 ], [ 1.52132284, 9.91456875, 9.70508218 ], [ 5.92877339, 6.6280939, 4.38185132 ], [ 4.52607333, 10.65654502, 6.12215512 ], [ 6.11939264, 2.55096446, 10.28211129 ], [ 5.2385163, 6.4407966, 9.47797147 ], [ 10.89560592, 6.01133625, 6.98734151 ], [ 7.13316405, 4.88222899, 1.20930825 ], [ 3.96758175, 1.04988198, 3.04100415 ], [ 8.43553289, 7.89086359, 8.33467179 ], [ 10.09830246, 5.92866259, 2.04766977 ], [ 2.40247121, 2.10915377, 5.94611146 ], [ 4.28227895, 9.74138738, 0.26102334 ], [ 0.66338352, 2.48665476, 3.17336956 ], [ 9.56827252, 10.28702265, 11.15187878 ], [ 2.94422576, 7.62518108, 6.6537405 ], [ 2.53678553, 1.25406677, 0.03027063 ], [ 2.84750028, 4.23158317, 8.56165504 ], [ 3.74320191, 4.18004912, 0.4824686 ], [ 7.24804536, 8.17156205, 0.3374841 ], [ 7.51433649, 11.06804792, 2.23880746 ], [ 3.41702662, 8.65669208, 3.72723098 ], [ 8.5743106, 3.85878962, 4.73012229 ], [ 0.9907714, 5.42976898, 8.46384487 ], [ 7.69492784, 7.34065515, 5.00288701 ], [ 6.0013352, 0.41496215, 6.91030396 ], [ 10.50521054, 10.26520884, 5.56137236 ], [ 3.62643389, 8.5002542, 1.71500707 ], [ 0.19101895, 4.73106558, 3.03631575 ], [ 10.16972803, 2.29558754, 4.16746369 ], [ 3.66968536, 6.21969372, 8.06959417 ], [ 9.7722518, 7.67397587, 6.71343262 ], [ 8.06085059, 9.85291764, 7.82831381 ], [ 1.14158676, 6.44770128, 5.75273687 ], [ 8.57151696, 8.77717166, 10.25083278 ], [ 9.3360378, 1.10852226, 7.43751601 ], [ 1.86454593, 8.77934489, 7.96978615 ], [ 3.58311739, 6.07882616, 11.0597582 ], [ 2.76301911, 0.03752359, 6.7469128 ], [ 9.94154373, 4.42307196, 0.55789542 ], [ 1.9619454, 3.6820246, 4.6724355 ], [ 2.18905169, 3.75693299, 10.45764977 ], [ 4.23722676, 2.1379783, 10.76343945 ], [ 8.99070752, 0.70635197, 1.18869368 ], [ 5.58945855, 3.68406426, 0.8571841 ], [ 8.63015442, 9.49350904, 1.35438576 ], [ 0.0928766, 9.84321728, 11.14999762 ], [ 2.83980854, 5.33443692, 2.03531501 ], [ 2.48402336, 8.62360276, 10.94808009 ], [ 6.68987315, 4.27846939, 5.45773495 ], [ 10.07973491, 7.40642082, 3.53436679 ], [ 8.40806236, 10.48938282, 3.98790141 ], [ 1.14573916, 0.92694672, 9.93280593 ], [ 3.24742404, 10.91243529, 10.21021917 ], [ 9.85764557, 6.26491506, 8.99987528 ], [ 9.71654723, 4.63757537, 6.12976654 ], [ 8.46380126, 6.73913019, 1.22291039 ], [ 6.18013149, 9.76504609, 1.27524544 ], [ 6.12007037, 5.72570127, 2.68973186 ], [ 5.44140952, 8.39735446, 3.76529816 ], [ 1.95966397, 8.9644113, 5.26304965 ], [ 9.6546182, 0.75959078, 9.97614849 ], [ 6.52537872, 6.17538623, 11.03716254 ], [ 4.48115472, 8.74009491, 6.46543067 ], [ 0.10098108, 10.5838323, 8.34770644 ], [ 4.90348447, 4.38070986, 9.56952625 ], [ 1.89385537, 1.17878157, 4.03516059 ], [ 1.53798839, 2.77547901, 7.80578342 ], [ 0.24904189, 6.42048747, 0.48837628 ], [ 3.2907121, 11.19558615, 1.49798102 ], [ 5.82916024, 0.88282967, 2.49884241 ], [ 4.43208598, 1.59641601, 5.02607667 ], [ 6.85498165, 6.86033713, 8.33051079 ], [ 6.70733845, 0.5772165, 10.09844046 ], [ 3.72898128, 6.63362816, 4.85018686 ], [ 0.40162319, 1.03435562, 6.37145215 ], [ 1.75236355, 7.45640238, 3.00018366 ], [ 8.63010366, 4.59658857, 2.92876931 ], [ 10.79739355, 3.1701889, 9.75761289 ], [ 2.95243685, 2.5408261, 1.78279382 ], [ 7.84233515, 3.13797581, 11.25724496 ], [ 0.20188082, 1.99422193, 1.31297308 ], [ 4.01087717, 10.60272694, 4.23943183 ], [ 7.78883679, 1.87862902, 5.33169018 ], [ 5.35607806, 8.39787278, 10.49600132 ], [ 6.561515, 2.53076421, 8.23485097 ], [ 3.95936046, 3.22775367, 6.93824717 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1840" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4988767351069213979389844
4988767351069213979389844289501004555187482850611152349800379676013591458456096132661523778133806237149408157056364179146612297809628743541536538942850032
2025-04-16T21:29:37
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.989976
[ [ 0.8159075, -0.29521182, 0.39603529 ], [ -0.34550965, -0.17228359, 1.18665871 ], [ -0.07324194, -1.02256151, 1.98905241 ], [ -1.34042062, -0.45114289, -0.70927054 ], [ 1.94557139, -1.30178613, -0.78017056 ], [ -0.07767117, -0.44816645, -0.3245526 ], [ 0.97533156, 1.34570047, -0.74679113 ], [ 0.92988737, 0.55124405, 0.41960357 ], [ 0.46619807, -1.38160111, 0.36300754 ], [ 0.06871613, 1.00854212, -0.63595906 ], [ -0.3771837, -0.57203345, 1.01265487 ], [ 0.16626023, -0.59760667, 0.53266036 ], [ -0.48165574, -0.72946752, 0.2035499 ], [ 0.50628402, -0.86648259, -0.30480785 ], [ -0.87109719, 0.35092228, -1.04573227 ], [ 1.04914093, -1.16892638, 0.12059106 ], [ -0.60786346, 0.59321239, 0.79729471 ], [ 1.24979764, 0.01862505, -0.71433821 ], [ 0.56895909, -0.09270052, 0.01010262 ], [ -0.28033964, -0.51775259, 1.23759824 ], [ 1.0103623, 0.03616993, 0.01460524 ], [ -1.03663064, 1.18561577, -0.27260702 ], [ -0.49020844, 0.46799134, -0.79717682 ], [ 0.78745685, 0.3587353, 0.65496967 ], [ -1.41898057, 1.22811069, -0.8269246 ], [ 1.22903208, -0.98898254, 0.52579219 ], [ -1.36833664, 0.39133385, 0.85931307 ], [ 2.02857022, 0.18631071, -0.84517045 ], [ 1.840413, 1.18031103, -0.29649704 ], [ -0.30317113, -0.42208312, -0.51748174 ], [ 0.68286451, 0.88132377, 0.77063474 ], [ -0.5184649, -0.35402455, -0.00656143 ], [ -0.14433942, 0.39459081, 0.07791242 ], [ 0.13539014, 0.5282369, -0.39448233 ], [ 0.89445864, 0.64082048, 0.11659565 ], [ 0.24262901, 0.96865626, 0.34855757 ], [ 0.0265974, -0.61753507, 0.41928395 ], [ -1.11206223, 0.5051524, -0.32589579 ], [ 0.13080694, 0.36740497, 0.3099418 ], [ 0.63959675, -1.4466005, 0.82460905 ], [ -0.14536698, 0.65116799, 0.69047613 ], [ -0.22203289, 0.58508367, -0.66204795 ], [ -0.40163568, -0.27035159, 0.22238466 ], [ -0.23963459, -0.70586443, 1.13854487 ], [ -0.46005644, -0.7029782, 0.76887857 ], [ -0.17378081, -0.55759446, -0.91901709 ], [ 0.02480578, -0.6767045, 0.50031322 ], [ -1.07043867, 0.23445531, 0.40116196 ], [ -1.02313712, -0.61000938, 0.63913728 ], [ 0.14839272, -2.3200805, 1.14796321 ], [ -0.09907225, 0.59506325, -0.91404828 ], [ 0.12419825, 0.6119737, -0.11465173 ], [ -0.36305981, 0.14472466, 0.49770228 ], [ -0.91890166, -0.41275187, 0.97552211 ], [ 0.18631023, -0.58179708, -0.39995642 ], [ -0.05018664, -0.3873715, -0.68039208 ], [ -0.12493171, 0.77781729, 0.64495226 ], [ 0.41594003, 1.02490571, -0.35013086 ], [ -0.4711089, -0.30204741, 0.11442738 ], [ -0.28619768, 0.42851205, 0.09201612 ], [ -0.02400326, -0.52668168, 0.31719886 ], [ -0.39457187, 0.31613438, -0.73685849 ], [ 0.44661079, -0.15719876, -0.02550239 ], [ -0.8171507, 1.01085619, -0.58515574 ], [ 0.74194915, -0.19579491, -0.63023409 ], [ 0.17023506, -0.41722478, -0.66719989 ], [ -0.81095605, -0.28006123, -0.17403346 ], [ -0.65293727, 0.12182814, -0.02961413 ], [ -0.22664599, -0.0421002, -0.09446805 ], [ -0.87085307, 1.13287876, 0.5471236 ], [ 0.08897897, 0.62732344, -0.1268385 ], [ 0.66866511, 0.07850555, 0.9555701 ], [ 0.14202439, 0.11657887, -0.79126881 ], [ -0.63146772, 0.74595358, -1.85209284 ], [ -0.13567883, -1.63709549, -0.04571945 ], [ -1.09369257, 0.27649671, 0.68955937 ], [ -0.06129526, 0.09739331, 0.07537478 ], [ 0.37653794, 0.44253436, 0.37139966 ], [ -0.30946783, 0.23927441, 0.1269679 ], [ 0.49141879, 0.24974718, 0.2062602 ], [ -0.75347393, 0.04170774, -1.00905607 ], [ -0.24271518, -0.40742749, -0.15850497 ], [ -0.40540979, 0.12211248, 1.04250624 ], [ 0.4617871, -0.33645467, -0.42593294 ], [ 0.71325941, -0.58145811, -0.19506237 ], [ 0.08915566, 1.63847973, -1.73883786 ], [ 0.1834116, 0.03494862, -0.77419502 ], [ 0.14810063, -0.00098523, -0.88776189 ], [ 0.10324429, 0.50181203, 0.4824974 ], [ -0.16487502, -0.20854306, -0.0597202 ], [ -0.14042564, 0.07800863, 0.27703691 ], [ 0.03429196, -0.46706686, -0.09746346 ], [ -0.69202566, 0.3699322, -0.40125524 ], [ 0.62056258, -0.00472976, 0.16385221 ], [ 0.05348044, -0.14954826, -0.35021898 ], [ 0.57133341, -0.09604593, -0.9671322 ] ]
[ [ 0.025230569117788988, -0.0009190792019326413, 0.0022499525602864175 ], [ -0.0009190792019326413, 0.01467487672380346, 0.007622866450205538 ], [ 0.0022499525602864175, 0.007622866450205538, 0.020791525146189427 ] ]
true
null
null
null
null
null
2.5928
1.073161
null
CO_4017949424969236603837295
401794942496923660383729533288428256673312126601629697910956858041835108378318657443358093342308490494191919774440813831629045670512706824893208858396242
4335107321230380596076044788615762946067741199855826962322328379563191579303715967705441801658439581513885931026381831731255876744595949192616626845221574
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.17874001, 1.53259348, 8.67774646 ], [ 1.19875545, 10.30401392, 6.41443783 ], [ 1.93713663, 5.66790164, 4.03566351 ], [ 2.40252446, 7.07673552, 0.99488868 ], [ 10.79094749, 5.42925779, 10.23019906 ], [ 9.23831691, 8.56228972, 4.85529219 ], [ 7.5068071, 0.17406405, 7.80917537 ], [ 5.78879214, 2.43714099, 6.23605053 ], [ 9.69051226, 2.57795089, 0.18221827 ], [ 9.76546438, 0.5250497, 5.44676081 ], [ 1.39006251, 10.04945148, 9.81941242 ], [ 6.00521308, 6.55409664, 4.44462904 ], [ 4.57142904, 10.21923183, 5.86551824 ], [ 6.07641897, 2.98867374, 10.0814399 ], [ 5.27738991, 6.47695962, 9.63839485 ], [ 10.86461348, 5.98459636, 7.05197524 ], [ 7.48508461, 4.98561737, 1.15758454 ], [ 3.83692143, 0.93536299, 3.03506689 ], [ 8.28906004, 7.86445236, 8.17571399 ], [ 10.30834452, 6.16451665, 2.05575884 ], [ 2.3173524, 2.08368641, 5.9455341 ], [ 4.30225623, 9.64311644, 0.29456901 ], [ 0.49278529, 2.74373383, 3.35376071 ], [ 9.11781183, 10.54527229, 10.86203419 ], [ 2.95346093, 7.56175814, 6.99505807 ], [ 2.93451056, 1.26550407, 11.07318802 ], [ 2.94098324, 4.17313617, 8.55951886 ], [ 3.61410111, 4.15085638, 0.75464917 ], [ 7.15294216, 8.1246457, 0.40293764 ], [ 7.530401, 11.1150566, 2.31445838 ], [ 3.41812151, 8.43044774, 3.70517586 ], [ 8.55381069, 3.72602472, 4.90340335 ], [ 0.85931496, 5.27581454, 8.66051829 ], [ 7.67150909, 7.27869315, 5.10362111 ], [ 5.79124975, 0.18896728, 6.64541033 ], [ 10.72733999, 9.90583673, 5.45656223 ], [ 3.84556123, 8.318126, 1.74135542 ], [ 0.26288139, 4.82770144, 3.10305972 ], [ 10.08354867, 2.16748963, 4.22769533 ], [ 3.48615694, 6.19356744, 8.21980226 ], [ 9.80431228, 7.55551828, 6.55651425 ], [ 8.13852588, 9.6294018, 7.27639835 ], [ 1.25045265, 6.40459936, 5.97693724 ], [ 8.29833146, 8.69388212, 10.00820647 ], [ 9.50053552, 1.02390411, 7.3799057 ], [ 1.75791208, 8.89039103, 8.03579324 ], [ 3.54878749, 6.05692897, 11.04205034 ], [ 2.95697298, 0.05432067, 6.36077201 ], [ 9.65793516, 4.87208485, 0.50550067 ], [ 1.81021337, 3.83124952, 4.79974952 ], [ 2.71502135, 3.31358227, 10.45239557 ], [ 4.8721526, 1.57088578, 10.55858576 ], [ 8.67314644, 0.82296817, 1.02665255 ], [ 5.62017919, 4.14664542, 0.55591808 ], [ 8.4914167, 9.5967225, 1.22818022 ], [ 10.99222932, 9.93730399, 10.85705848 ], [ 2.80978047, 5.16140862, 2.18365588 ], [ 2.16023101, 8.50241475, 11.0620104 ], [ 6.61323633, 4.25927747, 5.35379516 ], [ 10.20647826, 7.47075488, 3.56654192 ], [ 8.56859213, 10.64167623, 4.07554387 ], [ 1.17944922, 0.85642026, 10.27667662 ], [ 3.29245753, 10.72562402, 10.14872701 ], [ 9.7312062, 6.29442911, 8.86245791 ], [ 9.59222999, 4.66381858, 6.31317294 ], [ 8.42201628, 6.91111459, 1.48804942 ], [ 6.14375389, 9.82126083, 1.20524842 ], [ 6.28766072, 6.02755133, 2.62547643 ], [ 5.32621427, 8.5300388, 4.51326357 ], [ 2.44081064, 8.878339, 5.41354019 ], [ 9.85754497, 1.04234907, 10.13911253 ], [ 6.83264397, 6.18594016, 10.85621635 ], [ 4.43426023, 8.83593237, 7.28091409 ], [ 0.46031774, 10.93003948, 8.2692817 ], [ 5.0021933, 4.51068225, 9.28788392 ], [ 2.00541123, 1.45313424, 3.77878576 ], [ 1.45171408, 2.66875463, 7.79098453 ], [ 0.35783651, 6.39460228, 0.52119719 ], [ 3.42150406, 11.18892551, 1.30793437 ], [ 5.85478202, 0.76415251, 2.73035624 ], [ 4.3690402, 1.85827423, 5.00550221 ], [ 6.57037619, 7.03985092, 8.21121798 ], [ 7.56749894, 11.10704367, 9.60332978 ], [ 3.73954247, 6.5682093, 4.84061827 ], [ 0.41945182, 0.99491961, 5.98025306 ], [ 1.72841514, 7.36520074, 3.09918173 ], [ 8.58146601, 4.50802434, 3.0485997 ], [ 10.7372308, 3.40317319, 9.9923519 ], [ 3.22456112, 2.33753509, 1.51991118 ], [ 7.81630868, 3.31273063, 11.15582565 ], [ 11.21534296, 2.46771322, 1.51519446 ], [ 3.7466785, 10.46814003, 3.92449977 ], [ 7.86364797, 1.85206326, 5.61561678 ], [ 5.30361363, 8.2677061, 10.57316791 ], [ 6.57098481, 2.24733113, 8.20603346 ], [ 3.86838473, 3.08165797, 7.20465272 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_4150" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4998987341344683370312992
4998987341344683370312992516130904805791506378378939604141344619513822627274748230446466338680135653021009845508781317904782432931922979207774070083092447
2025-04-16T16:50:04
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-951.878386
[ [ -0.00388222, -0.05824621, 0.56491393 ], [ 2.00239607, 0.07551478, 0.86653415 ], [ -0.20852193, 0.54667448, 1.04215828 ], [ -0.64443087, -0.07656652, 0.18877296 ], [ -0.78066183, -0.94441519, 0.03463699 ], [ -1.97898508, 0.57400168, 0.60356178 ], [ -0.59818981, -0.38532438, -0.6251204 ], [ 0.84331796, 0.13873724, -0.65091957 ], [ 1.09075251, -0.69429735, -1.20417016 ], [ -1.13019465, -0.15536249, 1.39665385 ], [ -1.00116641, -0.80138531, -1.52404239 ], [ 0.95771157, -1.44751613, -0.128325 ], [ 0.75617949, 0.45282735, -0.5487163 ], [ 1.18498887, 0.73548902, -0.61591632 ], [ 0.46772173, -1.10957452, -1.62918047 ], [ 0.38920872, 0.91093293, 0.27208373 ], [ 0.59702739, 0.37586218, 0.65434855 ], [ -0.43121673, 0.43787352, -0.46755496 ], [ -0.72714519, -0.20725511, 0.16709682 ], [ -0.31694167, -0.63718532, -0.82945921 ], [ -0.11411447, -0.45551418, -0.22797538 ], [ -0.17607609, 0.32591633, 0.34694861 ], [ -1.14569611, 0.61735901, -1.36449156 ], [ -0.26055192, 1.04652414, 0.59015649 ], [ -1.11007821, 0.56471835, 0.82579453 ], [ 0.52325071, 0.04627278, 0.75234865 ], [ 0.3165292, 0.90599488, -0.67221178 ], [ 1.3119347, 0.75178946, 0.11632104 ], [ -0.07893431, 0.5044505, -0.25537854 ], [ -0.05337, 1.01712619, -1.21583068 ], [ -1.94572732, -1.19955887, 0.06015991 ], [ -1.88049317, 0.82488018, -1.14988753 ], [ -0.61454591, -0.07303904, -0.18545863 ], [ 0.24930369, 0.38957267, -0.06146949 ], [ 0.56191966, 0.52969812, 0.0517648 ], [ -0.5967525, -0.34263776, -0.51723139 ], [ 0.43951469, 0.23720373, -0.58511548 ], [ -0.0774399, -0.1216529, -0.40193364 ], [ 0.19689777, 0.60419107, -1.03181845 ], [ 0.51569403, 0.42820063, 0.35965602 ], [ 0.3790692, -0.64134252, 0.76924089 ], [ -0.04424351, -0.32336659, 0.00216508 ], [ -0.35567898, 0.03107848, 0.0995155 ], [ -0.30861263, -0.09583361, -0.19568428 ], [ 0.26870313, 0.27636952, -1.51140155 ], [ -0.20976404, 0.32331886, -0.41860893 ], [ -0.0750635, 0.15947432, 0.24499325 ], [ -1.49964749, -0.12544485, 0.69004826 ], [ 0.36052709, 0.77741093, 0.03458113 ], [ 0.74121055, -0.65253455, 0.82754786 ], [ -0.45051404, 0.38392154, 0.41735268 ], [ -0.91712016, -0.41040743, 0.40429719 ], [ -0.83967457, -1.17038775, 0.46661802 ], [ -0.7523413, -0.51746635, 0.12015381 ], [ 0.16323447, 1.45806945, -0.67533971 ], [ -0.20478624, -0.32920666, 0.4860083 ], [ -0.03864781, -0.04597327, -0.67820704 ], [ 0.15510209, 0.52629575, -0.47625831 ], [ 0.13231082, -1.17191234, 0.13926671 ], [ 0.98165218, -0.45096188, -0.88403586 ], [ 0.62519048, -0.11944875, 1.61324246 ], [ -0.19008577, -0.19456086, -0.95140521 ], [ 1.69205394, 1.12886841, 0.34951828 ], [ -0.21516101, 0.33280025, -0.99770865 ], [ 0.38068742, 0.11641123, 0.61830126 ], [ 1.02698389, 0.39850329, 0.8721631 ], [ -0.82003182, 0.01090567, -0.289351 ], [ 0.11821771, 0.63973083, 0.30195135 ], [ 0.23219188, 0.08522158, -0.26384331 ], [ -0.15502397, -0.04988458, 0.27577902 ], [ 0.60547271, -0.79972635, 1.12297767 ], [ -1.11904069, -0.42500274, -0.50227546 ], [ 0.34390826, -1.4016352, 0.48673595 ], [ 0.51549489, 0.45612607, -0.45688909 ], [ 0.84908938, -0.12890706, 0.5986718 ], [ 0.75901545, -0.15235716, 0.58105264 ], [ -0.3752483, -0.87981896, -1.37095237 ], [ -0.69991204, -0.29991645, 0.77874979 ], [ 0.22128019, 0.66309402, -0.12308023 ], [ 0.77646158, -0.75393637, -0.379836 ], [ -0.15542503, 1.3465857, -0.60349554 ], [ 0.60693309, 0.79554324, 0.47849831 ], [ 0.06393768, -0.46314163, 0.64024046 ], [ 0.99596557, -0.63343804, -0.81233104 ], [ -0.12895395, 0.57250151, 0.42910573 ], [ -0.08654086, -0.30591547, 0.03908501 ], [ 0.76789846, -0.72191975, 0.32830755 ], [ -0.5263437, -0.07340139, 0.78214518 ], [ -0.58744001, -1.60682804, 1.05473573 ], [ -0.52668615, -0.01785392, 0.44642869 ], [ 0.66523903, -0.1737995, 0.78455161 ], [ 0.94480181, 0.39958377, 0.90746011 ], [ 0.05386437, -0.09383373, -0.08879103 ], [ -0.56702985, 0.38012233, 0.36246779 ], [ -0.19155504, 0.1945305, 0.60336091 ], [ -0.02174928, -0.59096504, -0.47328476 ] ]
[ [ 0.0489942009020233, 0.002839204642574697, -0.008577410244032942 ], [ 0.002839204642574697, 0.037283570634162135, 0.004210477491945687 ], [ -0.008577410244032942, 0.004210477491945687, 0.0349066055539337 ] ]
true
null
null
null
null
null
2.353492
1.091249
null
CO_1285826337294903708877429
12858263372949037088774298056996590582031001524725494389088880983544891305488489608260989953731242778093512317760343320213250702909357291024929066351584170
6567330782904886700035607046090486128879025128628367163468111334383711725587351879543003997487009487808297386900557409701848152130404687229267288477697702
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.26388227, 1.45408966, 8.38683452 ], [ 0.97748784, 10.21810261, 6.41439206 ], [ 1.9883027, 5.70949854, 3.89009475 ], [ 2.31512785, 7.12209055, 0.89411719 ], [ 11.28477849, 5.13785675, 10.20976746 ], [ 9.24303521, 8.4539177, 4.73303795 ], [ 7.60463324, 0.41539358, 8.46768854 ], [ 5.86047705, 2.66567798, 6.44913764 ], [ 9.57845258, 2.43330583, 0.03263591 ], [ 9.76205962, 0.65599053, 5.38521563 ], [ 1.3281685, 9.61920996, 9.74780909 ], [ 5.7651664, 6.52803437, 4.3450765 ], [ 4.50026348, 10.79737259, 6.00391494 ], [ 5.73466408, 2.49531903, 10.25337014 ], [ 5.19697355, 6.55693413, 9.76748229 ], [ 10.93584373, 5.99289831, 6.99547477 ], [ 7.13119871, 4.71891068, 1.23355927 ], [ 4.11949483, 1.21592142, 3.04345393 ], [ 8.45415573, 7.81371138, 8.41670658 ], [ 10.16507838, 5.8072209, 2.13271561 ], [ 2.51896347, 2.20515733, 6.01957929 ], [ 4.66436002, 10.0666554, 0.02522921 ], [ 0.84077846, 2.66113392, 3.19268157 ], [ 9.38914257, 10.2870069, 11.16098853 ], [ 3.0477211, 7.55632403, 6.59455968 ], [ 2.20340397, 1.23683589, 0.16034702 ], [ 2.80160121, 4.29581357, 8.57740402 ], [ 3.46488163, 4.1657365, 0.44426977 ], [ 7.34147756, 8.00163, 0.58476946 ], [ 7.57848192, 11.06653633, 2.38639877 ], [ 3.4592437, 9.05085928, 3.26213761 ], [ 8.75448106, 3.66438472, 4.83553481 ], [ 0.98850708, 5.34460984, 8.3778691 ], [ 7.44984393, 7.51060204, 4.76968077 ], [ 6.02190457, 0.34080729, 6.93003539 ], [ 10.57712623, 10.03139444, 5.47529066 ], [ 3.53773971, 8.77793833, 1.23119241 ], [ 0.21232213, 4.7766446, 3.22329039 ], [ 10.42323093, 2.20920447, 4.33319271 ], [ 3.56107677, 6.25376746, 8.07157639 ], [ 9.58806196, 7.65933639, 6.60970355 ], [ 8.02422611, 9.80784234, 8.23374622 ], [ 1.17382398, 6.49239817, 5.8086661 ], [ 8.60297448, 8.50726515, 10.42827949 ], [ 9.38121098, 0.95662187, 7.4696021 ], [ 1.76858543, 8.74841, 7.78022791 ], [ 3.79315481, 6.20347184, 11.22187059 ], [ 2.87885459, 0.24943695, 6.67567847 ], [ 9.87883274, 4.35661814, 0.4756541 ], [ 1.98937402, 3.75921498, 4.63895849 ], [ 1.90682578, 4.13774639, 10.44745566 ], [ 3.76246917, 2.15488981, 10.59064692 ], [ 8.97813818, 0.7035734, 1.19581589 ], [ 5.45308599, 3.73310162, 0.64621211 ], [ 8.69848305, 9.23448944, 1.56047131 ], [ 11.24091432, 10.05434969, 11.09916872 ], [ 2.79118618, 5.30432898, 2.08757222 ], [ 1.6254089, 7.8518147, 10.5286208 ], [ 6.75255865, 4.3275251, 5.50005253 ], [ 10.04163307, 7.20682143, 3.60141337 ], [ 8.50947759, 10.55590949, 4.00203808 ], [ 0.86647694, 1.08105184, 10.13838007 ], [ 2.85060141, 10.55238578, 10.43820078 ], [ 10.0264611, 6.34457744, 9.05199156 ], [ 9.93713178, 4.63188024, 6.0361755 ], [ 8.31926723, 6.47446247, 1.37899162 ], [ 6.32768349, 9.87601304, 1.27023631 ], [ 5.9606569, 5.40726452, 2.74168567 ], [ 5.09576078, 8.12106228, 3.48294954 ], [ 2.28428382, 9.23972075, 5.08860356 ], [ 9.02102903, 0.74632659, 9.94181813 ], [ 6.67370826, 6.14696684, 11.11452004 ], [ 4.4860151, 8.95860241, 6.55767553 ], [ 0.13698685, 10.63172436, 8.32397669 ], [ 4.57330691, 4.36762321, 9.59439258 ], [ 2.01957622, 1.2892448, 3.91440627 ], [ 1.64255368, 2.72064024, 7.89697327 ], [ 0.34670273, 6.21434527, 0.63418715 ], [ 3.53450614, 0.04427022, 1.43033408 ], [ 6.06380873, 1.14831436, 2.7262316 ], [ 4.4821584, 1.6196902, 5.18712115 ], [ 6.75715698, 6.81349215, 8.37790728 ], [ 6.03075521, 0.48612442, 10.04642694 ], [ 3.68339819, 6.40848585, 5.03652705 ], [ 0.41880173, 0.92302193, 6.23190086 ], [ 1.94641361, 7.60216362, 2.90640568 ], [ 8.56304563, 4.4397869, 2.91918099 ], [ 10.60533001, 3.1520768, 9.53406997 ], [ 2.90808143, 2.7044809, 1.71465823 ], [ 7.67408962, 3.03511369, 11.13784113 ], [ 0.22545025, 2.1356034, 1.25297902 ], [ 4.17646593, 10.74854404, 3.92088745 ], [ 8.02176885, 1.90806149, 5.41138259 ], [ 5.55704108, 8.44877249, 10.49374141 ], [ 6.61371682, 2.47358929, 8.30329845 ], [ 3.99664578, 3.39096311, 7.03386892 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_996" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4997163252155374001328200
4997163252155374001328200869224394198968556980418878786098269339512920073983447740854360142665339949966443369469509027916777035063183122274019808287153392
2025-04-16T21:09:01
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.427795
[ [ 0.43871056, 1.69399816, 1.18382765 ], [ 0.55418191, 1.00705959, -0.96721287 ], [ -0.07589532, 0.37477012, 0.43008423 ], [ 0.92150644, -0.26427359, -0.99640114 ], [ -1.41179226, 0.95496419, 0.36082677 ], [ -0.78520778, -1.00994225, -0.11831494 ], [ 0.3841707, 0.11640598, 0.85958365 ], [ -0.63840503, -0.06932637, -0.33069329 ], [ 0.07872934, -0.8407399, -0.93472345 ], [ -0.23378218, 0.52750803, 0.41010968 ], [ -0.91064912, 0.12644464, 1.12115483 ], [ -0.75464838, 0.39259014, -0.3554113 ], [ -0.42585376, 0.75829404, 0.24427528 ], [ -0.80978613, 0.46725335, 0.17927226 ], [ -0.21098731, -0.11623136, 0.23681322 ], [ 0.16495667, -0.00755862, 0.16520418 ], [ 0.07913424, -0.25431529, 1.03355162 ], [ 0.20503492, -0.62748913, 0.82786065 ], [ 0.16200739, -0.46516556, -0.48439782 ], [ 0.96337442, 1.40480899, 1.43547579 ], [ 0.35033037, -0.47611095, -0.15946769 ], [ 0.43102029, 0.32752474, -0.56621675 ], [ 0.07349287, -0.29424466, 0.61263253 ], [ -0.62032287, -0.72746316, 0.99729205 ], [ 0.08214466, -0.00383317, -1.0499693 ], [ -0.11630112, 0.04784969, 0.12720914 ], [ 0.31479129, -0.67712212, -1.3193243 ], [ 1.78313283, 1.61670815, -0.48475106 ], [ 0.36574398, 0.72557135, -0.61302727 ], [ -0.32248156, 0.26891864, -0.12022341 ], [ 1.5953051, -0.17264715, 0.83030974 ], [ -1.39060176, -0.72951358, -1.98233421 ], [ 0.81250403, 0.65531412, -1.42365681 ], [ 1.23983406, 0.69686346, -0.3664683 ], [ -0.14892477, -0.51940555, 0.13364213 ], [ -0.63634683, 0.27570202, -0.31742822 ], [ 0.48759045, 0.64503481, -0.37669307 ], [ 0.72663412, -0.4178271, 0.34043263 ], [ -0.00323045, -0.10780017, -0.30862842 ], [ -0.21752215, 0.10073969, 0.24968159 ], [ -0.42766587, 0.63959305, 0.28655111 ], [ 0.28999206, -0.0765497, -0.03447253 ], [ 0.04922282, -0.4410227, 0.75151773 ], [ 0.28305881, 0.26821381, 0.3430597 ], [ -0.15180161, -0.11824456, -0.12456505 ], [ 0.1137775, -0.2561385, -0.64744996 ], [ -0.22634025, -0.68493541, -0.58451223 ], [ -0.06466962, -0.4223526, 0.51602006 ], [ -0.17843137, -1.22307784, -1.02200056 ], [ -0.12199579, 0.55013298, -0.27832539 ], [ 0.68856531, -0.63187127, 0.60631169 ], [ -0.76155788, -0.94924938, 0.27147825 ], [ 0.26612064, 0.83469943, -0.16795583 ], [ -0.86616882, -0.3378754, -0.60697964 ], [ 0.49623867, -0.68256827, -0.09544561 ], [ 0.0453104, 0.18563821, -0.3162448 ], [ -0.91917169, 0.34712469, 0.65549404 ], [ 0.79434449, -0.26092986, 0.8494092 ], [ 0.5796775, -0.14961734, -0.14778294 ], [ -0.44367637, 0.33945528, 0.19048581 ], [ 0.22740279, -0.24485162, 0.32511 ], [ 0.12996911, 0.54261205, -0.99565898 ], [ -0.03353566, -0.94837259, 0.63373153 ], [ -0.07447227, 0.32098084, -0.07380338 ], [ 0.32655979, -0.17504426, 0.30115056 ], [ -0.56830824, 0.82412333, -0.41065938 ], [ -0.90883255, -0.69737886, -0.88078925 ], [ 0.04204016, 0.33143461, 0.36828293 ], [ -0.24595331, -0.02916698, -0.03312232 ], [ -0.61231778, -0.06920782, 0.26221942 ], [ 0.20027518, 0.12294542, -0.48993488 ], [ -0.05473076, -0.28798455, -0.094226 ], [ -0.14198713, -0.43345011, 0.53954938 ], [ -0.08172022, -1.32495441, 0.13795093 ], [ 0.13715191, 1.12934975, -0.11536417 ], [ -0.42830332, 0.49964361, -1.06351015 ], [ 0.48126568, -0.20389695, 0.11200931 ], [ -0.2850071, -0.46071404, -0.86335922 ], [ 0.27059532, -0.59117135, -0.17799911 ], [ 0.02490726, -0.07817885, 0.21770623 ], [ 0.26402986, 0.350898, -0.31264744 ], [ -0.62690389, -0.50073188, 0.08854334 ], [ 0.31975214, -0.50392699, -0.14704051 ], [ 0.16205281, -0.34614059, 0.43071975 ], [ -0.36806521, 0.17852374, -0.24974429 ], [ -0.12751724, -0.16573441, 1.35524076 ], [ -0.61017493, -0.92962406, 1.1155366 ], [ 0.59650611, -0.13997503, 0.4349637 ], [ -0.36583755, -0.18077727, -0.19043181 ], [ 0.350557, -0.61927839, -0.25698031 ], [ -0.31859286, 0.46037761, 0.30320186 ], [ 0.04441319, -0.25126829, -0.47146535 ], [ 0.46945976, 0.57572349, 0.05755675 ], [ -0.01132519, 0.98965629, 0.79518828 ], [ 0.24774788, 0.01100914, -0.41672278 ], [ -0.422486, 0.60422864, 0.69764888 ] ]
[ [ 0.0513158373381752, -0.003778179041819657, -0.0045084969198921415 ], [ -0.003778179041819657, 0.02978188350181673, 0.006603411073816114 ], [ -0.0045084969198921415, 0.006603411073816114, 0.030824843240653536 ] ]
true
null
null
null
null
null
2.528955
0.915256
null
CO_6656307473035578311602738
6656307473035578311602738734644228264584189883103275664970995660526026146720903920456785926589572965381796724369897505003456985988231602292621106598801780
3204511277239810094833423392644898855169194096640742515861358573012299303405461289972507637945640150925020398790045469679819813063213316541522621830111370
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.06087846, 1.31274716, 8.30740938 ], [ 1.06135349, 10.23757992, 6.42953899 ], [ 1.9704028, 5.56837153, 3.94379195 ], [ 2.19317769, 7.13468708, 0.9148258 ], [ 11.31727697, 4.92389239, 10.22036093 ], [ 9.34144324, 8.4829474, 4.81499637 ], [ 7.5213556, 0.48372663, 8.26277027 ], [ 5.92914421, 2.65340479, 6.35510214 ], [ 9.7217441, 2.44084802, 0.17096531 ], [ 9.68884557, 0.68090059, 5.22241326 ], [ 1.47634532, 10.01959324, 9.64859904 ], [ 5.95826365, 6.47667071, 4.44579564 ], [ 4.61700612, 10.76230672, 5.86490237 ], [ 6.06414793, 2.67926778, 10.24305164 ], [ 5.20615581, 6.46147088, 9.64198088 ], [ 10.96664787, 6.0263922, 7.12198212 ], [ 7.23548032, 4.8954704, 1.21811369 ], [ 3.96807685, 1.10677354, 3.00952691 ], [ 8.43523368, 7.99645251, 8.41693872 ], [ 10.17172656, 5.85315476, 2.01887764 ], [ 2.40879967, 2.11088425, 6.02815452 ], [ 4.16238488, 9.72041888, 0.20077132 ], [ 0.81328209, 2.63480201, 3.07773308 ], [ 9.44919226, 10.37821806, 11.02608553 ], [ 2.93338168, 7.58069107, 6.74315819 ], [ 2.44045126, 1.26582889, 11.31720525 ], [ 2.8598172, 4.19838714, 8.6937081 ], [ 3.56370285, 4.11874515, 0.64131094 ], [ 7.13462511, 8.12673544, 0.56809077 ], [ 7.47688813, 11.07391708, 2.26808778 ], [ 3.37213962, 8.53156104, 3.64204567 ], [ 8.59474356, 4.00338063, 4.93136401 ], [ 0.99045259, 5.16828418, 8.50332711 ], [ 7.56932209, 7.39761424, 5.07069517 ], [ 6.15429853, 0.53803925, 6.7381708 ], [ 10.64350868, 10.04999405, 5.40884499 ], [ 3.41507194, 8.62650902, 1.65438989 ], [ 0.30284038, 4.70387885, 3.0028972 ], [ 10.45382253, 2.17409975, 4.14659024 ], [ 3.6462972, 6.19487974, 8.09046535 ], [ 9.83103393, 7.66104579, 6.67567315 ], [ 7.89489045, 9.86668848, 7.95164142 ], [ 1.24560519, 6.5096984, 5.88374828 ], [ 8.31454643, 8.68784823, 10.3136565 ], [ 9.30379933, 1.07043163, 7.22582426 ], [ 1.826146, 8.878126, 7.91384309 ], [ 3.70968808, 6.19118755, 11.27041081 ], [ 2.86661142, 0.08637638, 6.55340203 ], [ 10.05563356, 4.43587866, 0.58491482 ], [ 1.98654208, 3.68127118, 4.77791475 ], [ 1.8895311, 4.1391533, 10.55932399 ], [ 3.94773249, 2.38923931, 10.61540618 ], [ 8.86801143, 0.64311461, 1.09804843 ], [ 5.54427154, 3.81311861, 0.85395846 ], [ 8.48898039, 9.51117, 1.36329781 ], [ 11.17013975, 9.5930183, 10.84837664 ], [ 3.039694, 5.21424964, 2.22010158 ], [ 2.34234471, 8.59291951, 10.7261573 ], [ 6.63286761, 4.46206624, 5.53450377 ], [ 10.22233929, 7.31190913, 3.58698779 ], [ 8.45293882, 10.7147754, 4.05034548 ], [ 0.84578918, 0.67343691, 10.26967824 ], [ 3.23721622, 11.05258297, 10.11736239 ], [ 10.07773581, 6.2423185, 8.99911813 ], [ 9.88125534, 4.72073779, 6.16970321 ], [ 8.4342624, 6.66534468, 1.38018677 ], [ 6.06605968, 9.86896833, 1.26308906 ], [ 6.22024706, 5.4638119, 2.82028523 ], [ 5.33972725, 8.08141633, 3.51464136 ], [ 2.16686696, 9.02025295, 5.23909184 ], [ 9.31841411, 0.67663501, 9.82829807 ], [ 6.58874762, 6.20479162, 11.14273459 ], [ 4.51146478, 8.86922131, 6.37539506 ], [ 0.15523581, 10.7404996, 8.19755499 ], [ 4.79796783, 4.34863013, 9.56729365 ], [ 2.02833646, 1.23642088, 4.08552668 ], [ 1.5090773, 2.65028984, 7.88803788 ], [ 0.35905716, 6.38260734, 0.55897162 ], [ 3.27807727, 0.04697832, 1.35341402 ], [ 5.9115484, 1.01296339, 2.49829066 ], [ 4.4777673, 1.6320956, 5.05525582 ], [ 6.8121394, 7.02941686, 8.43167393 ], [ 6.4454007, 0.76912188, 9.97330556 ], [ 3.65289134, 6.65797435, 4.81879562 ], [ 0.4097177, 0.97068184, 6.28104007 ], [ 1.74385109, 7.36573719, 2.86572307 ], [ 8.81662331, 4.59373511, 2.93004887 ], [ 10.47117227, 3.07733394, 9.68694005 ], [ 2.86909135, 2.5522336, 1.83892188 ], [ 7.79074332, 3.2452653, 11.29414044 ], [ 0.21008885, 2.03106801, 1.23336281 ], [ 4.07181362, 10.55049691, 3.96322497 ], [ 7.91993782, 2.13539936, 5.26028603 ], [ 5.30462219, 8.31594166, 10.49633475 ], [ 6.6902996, 2.65080704, 8.24613747 ], [ 3.99683431, 3.13722761, 7.0409321 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2669" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4999701756091792294340396
4999701756091792294340396470960368201191066095103445605639798719134622832747302682687293946040356288496027618172195888105011979241321990324464679420448946
2025-04-16T18:58:19
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.621023
[ [ 0.08473898, 0.39791893, -0.0657552 ], [ 0.90173315, 0.17963676, -1.19284522 ], [ -1.43971838, -1.12833364, 0.57066278 ], [ -2.52432113, -2.01017844, -0.37763079 ], [ 0.61707839, -0.4286131, 1.96982556 ], [ 0.31557467, -0.1220679, -0.13661755 ], [ 0.45835232, 0.62994377, 2.1589692 ], [ -0.33202617, 0.54000067, 0.73060012 ], [ 1.23977741, -0.68511339, 0.21328568 ], [ 0.86837658, 2.10449254, 0.01466744 ], [ 1.50199679, -1.77121264, -0.5469917 ], [ 0.93742253, -0.3009712, 0.09742423 ], [ -1.07604539, -0.88963989, -0.29122326 ], [ 0.7439139, 1.63098582, -2.88668718 ], [ 0.55757249, -0.41500751, 0.29049132 ], [ 0.44550685, -0.10021723, -0.77427906 ], [ 0.10877083, -0.49047412, -0.26694154 ], [ 0.27220183, -0.90458978, 0.62049911 ], [ 0.28093306, -0.68694842, 0.70786977 ], [ 0.44524306, -0.96188139, -0.85261906 ], [ -0.4144312, 0.87974136, 0.32328428 ], [ -0.71405006, 0.12918432, 0.2492664 ], [ -0.88343085, 0.85960511, 0.31727263 ], [ 0.61006982, 1.05187337, -1.53386333 ], [ -0.6311365, 0.11196645, -0.21176894 ], [ 0.71665717, -0.73719104, -0.08763216 ], [ 0.40924184, -0.04052603, -0.23347636 ], [ -0.53728105, 1.47776926, -0.55290454 ], [ -0.13536312, 0.87766531, 0.92358599 ], [ -0.90205029, 0.13517896, -0.84098175 ], [ 1.42259018, 1.21242328, 1.27928022 ], [ 0.48149863, 0.26221878, -0.05198721 ], [ -0.1767579, 0.07236676, 0.28827498 ], [ -1.22778279, -0.3091133, -0.17697832 ], [ 0.34462197, -0.10786375, -0.57310305 ], [ -0.08311398, -0.04535771, -0.16128022 ], [ 1.29352616, 1.37097, 1.16363051 ], [ 1.21324512, -0.42612052, 1.11858631 ], [ 0.33790961, -0.06039354, 0.2352134 ], [ -0.40112535, 0.66626614, -0.07858615 ], [ 0.06951428, -0.13747782, 0.98922626 ], [ -0.0780452, 0.36860543, -0.3005345 ], [ 0.39756889, 0.00824285, -0.61506109 ], [ 0.09386348, 0.42950345, -1.10271253 ], [ -0.28349855, -0.25450044, 0.63322471 ], [ -0.5429475, -0.05768512, 0.27721723 ], [ 0.80200717, -0.87700846, -0.42729082 ], [ -0.35593999, -1.01734141, 0.12050676 ], [ 0.15139776, 0.7264442, -0.54218366 ], [ -0.07630948, 0.60219335, -0.3434799 ], [ 0.34421171, 0.34331656, -0.28220334 ], [ -1.93172812, -2.04065631, 0.80042202 ], [ -0.02765628, 0.56146075, -0.53996814 ], [ -0.10898381, 0.01997814, -0.08543348 ], [ -0.48971384, -0.72529015, 1.64124045 ], [ -0.62246802, -0.17906652, -0.07961196 ], [ 0.41672128, 0.5746719, 0.0760222 ], [ -0.09296803, 1.65733029, -1.14779535 ], [ 0.22906004, -0.504872, -0.32858553 ], [ -0.21128737, 0.4371484, 0.09283517 ], [ -0.4199472, -0.15448554, 0.3043303 ], [ -1.36569915, 0.8420474, -0.0769241 ], [ 0.41319017, 0.23818799, 0.66570381 ], [ -0.29334254, 0.13724086, -0.93279309 ], [ -0.11613915, 0.06652976, 0.4723617 ], [ 0.26981975, 1.32280007, -0.15631463 ], [ 0.0439306, -0.35682921, -0.22005282 ], [ -0.67616344, 0.37561535, 0.72939459 ], [ 0.10159147, -0.48127839, -0.02870451 ], [ 0.15540256, -1.07375547, 0.39972403 ], [ -0.72550447, -0.48692293, 0.34446819 ], [ -0.50567404, -0.20496334, 0.02986319 ], [ -0.1023746, 0.20696164, -0.70356032 ], [ -0.65732947, 0.5533828, 1.16363268 ], [ -0.54699654, -0.27947824, 0.55913274 ], [ 0.24166672, -0.1196006, -0.00567856 ], [ -0.4590849, 0.48243766, 0.05593531 ], [ -0.50246706, -0.25021311, -0.47760804 ], [ 0.08120203, -1.39127821, -0.75511012 ], [ 0.73108605, -0.08837621, 0.14200639 ], [ 0.22670647, 0.52415457, 0.28652644 ], [ 0.35330912, 0.30722749, 0.11020697 ], [ 0.40574497, -0.12130391, -1.07252366 ], [ -0.37371521, -0.13692733, -0.04394435 ], [ 0.73477916, -0.87139032, 0.50284135 ], [ -0.11333036, -0.66640616, -0.31606578 ], [ -0.20941657, 0.27441567, -0.64520062 ], [ -0.11048745, 0.54669888, -0.31103598 ], [ -0.04640441, 0.85171922, 0.27776799 ], [ 0.75660596, -0.44715528, 0.93169179 ], [ -0.36072095, -0.25180707, -0.16687964 ], [ 0.29149293, 0.0373121, -0.27657192 ], [ -0.79651415, -0.37824569, 0.25508567 ], [ 0.98360006, -0.92600337, -0.89783891 ], [ -0.48088813, -0.31506863, 0.15440994 ], [ 0.28304427, 0.42833758, -0.49049756 ] ]
[ [ 0.01806351476752244, -0.010407496373074027, 0.003890851925480799 ], [ -0.010407496373074027, 0.0145997212768716, 0.0041349736002838575 ], [ 0.003890851925480799, 0.0041349736002838575, 0.023339511602240452 ] ]
true
null
null
null
null
null
3.398012
1.064224
null
CO_1352697406289997304999539
1352697406289997304999539382609744961900383959116491572664169182905295748860460504972198243936186957673444642902071315595426388533810901592684279544441366
4297293720073715751796207713487468025772915550699592140282749726052667628998265791755229254656568505131117181513082220068791603110528563500952468111756140
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.04982669, 1.56034329, 8.82853089 ], [ 1.0601299, 10.39582849, 6.47305081 ], [ 2.033966, 5.66623234, 4.09442332 ], [ 2.3851362, 7.0966378, 1.0510564 ], [ 10.91709218, 5.32459426, 10.22735953 ], [ 9.2379743, 8.53981847, 4.85565507 ], [ 7.49542838, 0.21390793, 7.76299453 ], [ 5.85159468, 2.5682188, 6.14689648 ], [ 9.68249083, 2.56993897, 0.26852169 ], [ 9.73596914, 0.46802365, 5.22365974 ], [ 1.32204827, 10.10059307, 9.85477342 ], [ 5.90955383, 6.5735718, 4.5243569 ], [ 4.52557642, 10.31448151, 5.95397179 ], [ 6.33921573, 2.84705594, 10.01973225 ], [ 5.14158066, 6.4243172, 9.53791238 ], [ 10.8537967, 5.93299977, 7.11930846 ], [ 7.34239503, 5.00636246, 1.31422918 ], [ 3.93535427, 1.05661536, 2.94470228 ], [ 8.19489968, 7.86186447, 8.1191622 ], [ 10.23250326, 6.15807082, 2.14436998 ], [ 2.49547561, 2.02867193, 5.80581309 ], [ 4.23139975, 9.59884577, 0.30205954 ], [ 0.46351924, 2.77839874, 3.34067179 ], [ 9.10239107, 10.58939341, 10.93843774 ], [ 2.86638597, 7.63116818, 7.03566873 ], [ 3.13431965, 1.24609292, 11.03010876 ], [ 2.80615354, 4.05189785, 8.55226636 ], [ 3.76804909, 4.11356788, 0.79087609 ], [ 7.18607725, 8.04559195, 0.27446585 ], [ 7.49055338, 10.92997003, 2.32384084 ], [ 3.31450302, 8.58642042, 3.69208173 ], [ 8.51258177, 3.80392321, 4.81880401 ], [ 0.91533959, 5.202881, 8.63613585 ], [ 7.64676807, 7.42854641, 4.96503351 ], [ 5.76479967, 0.35790211, 6.70838711 ], [ 10.63125203, 9.95062346, 5.58596157 ], [ 3.87264101, 8.12403402, 1.78010452 ], [ 0.08622276, 4.86169282, 3.08564484 ], [ 9.95995822, 2.26738353, 4.11674798 ], [ 3.57169607, 6.01463859, 8.15119084 ], [ 9.70201527, 7.53705428, 6.61308667 ], [ 7.85965883, 9.59502477, 7.30559449 ], [ 1.20321748, 6.45866783, 6.15283883 ], [ 8.30672711, 8.54807272, 10.06022123 ], [ 9.29442186, 0.85639885, 7.08600479 ], [ 1.70872427, 8.865367, 8.0709357 ], [ 3.44492372, 5.98972423, 11.12929796 ], [ 2.90202171, 0.17247848, 6.51771077 ], [ 9.79247573, 4.63366045, 0.62612617 ], [ 1.79632912, 3.80164676, 4.9414072 ], [ 2.72188978, 3.28665453, 10.42130434 ], [ 4.98068925, 1.71786971, 10.48583044 ], [ 8.7040496, 0.7191581, 1.19441453 ], [ 5.66029294, 3.88319404, 1.00759669 ], [ 8.52620975, 9.50414851, 1.08701356 ], [ 10.99470244, 9.94106755, 10.81561736 ], [ 2.78067644, 5.02151891, 2.3090773 ], [ 2.23113678, 8.62809266, 11.2433001 ], [ 6.48705821, 4.55057235, 5.41633587 ], [ 10.23037727, 7.51102486, 3.58126195 ], [ 8.6147196, 10.47048762, 4.00213631 ], [ 1.40876103, 0.80891885, 10.11796784 ], [ 3.36766218, 10.65444373, 10.08120685 ], [ 9.78562396, 6.29449652, 8.98369872 ], [ 9.88332593, 4.62447751, 6.02655909 ], [ 8.39886242, 6.7436082, 1.38549648 ], [ 6.0913205, 9.7323259, 1.25127166 ], [ 6.19182484, 6.03571246, 2.69598838 ], [ 5.17002757, 8.67193735, 4.62564751 ], [ 2.34290575, 9.09533944, 5.4837067 ], [ 9.99286989, 1.08520151, 10.19483964 ], [ 6.70335951, 6.14739827, 10.97299106 ], [ 4.40244153, 8.85777801, 7.32132399 ], [ 0.34576283, 10.96257059, 8.17991669 ], [ 5.21373143, 4.38803872, 9.40781809 ], [ 2.02567639, 1.56939107, 3.73763955 ], [ 1.54998457, 2.54315353, 7.78231686 ], [ 0.36565956, 6.46101418, 0.60913083 ], [ 3.43912152, 11.28391677, 1.29868617 ], [ 5.90959416, 0.75021218, 2.68555726 ], [ 4.3983246, 1.88313013, 4.84513638 ], [ 6.52422333, 6.86187851, 8.15143681 ], [ 7.52750063, 11.32831093, 9.75061157 ], [ 3.7401043, 6.60482403, 4.80530247 ], [ 0.37337159, 0.98458309, 5.66608483 ], [ 1.72043143, 7.47048999, 3.10412345 ], [ 8.56329658, 4.570148, 3.02288774 ], [ 10.85468483, 3.31052318, 9.97128596 ], [ 3.27121745, 2.31709103, 1.45368474 ], [ 7.84938395, 3.38256757, 11.12460334 ], [ 11.28632192, 2.41447725, 1.51473369 ], [ 3.65144591, 10.59167745, 3.95243991 ], [ 7.65366663, 2.06654435, 5.27009017 ], [ 5.22176691, 8.24835375, 10.59458371 ], [ 6.85997436, 2.35749017, 8.03739955 ], [ 3.93213996, 3.03913828, 7.15029864 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_5863" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1009256533627449787456966
1009256533627449787456966346567457112949520197269084444065414200673627618985917125336692932799753740792380552480102531863377665575685923765442542960435204
2025-04-16T18:42:12
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.076361
[ [ -0.20127122, 0.5956354, 0.09666555 ], [ 0.9352803, -0.16896215, -0.31571821 ], [ -0.19619886, -1.51034754, 0.47698555 ], [ 1.42766359, 0.27900169, -0.50612696 ], [ 0.16720765, 0.52440835, -0.39492005 ], [ -0.75780992, -0.20059641, 0.02040008 ], [ -0.81515949, -0.12951397, -0.21148001 ], [ -0.82824969, 1.41770485, 0.11911734 ], [ -0.106216, -0.40650719, -1.02001413 ], [ 0.15424816, -0.37046073, -1.18396016 ], [ 0.02438863, 0.0631109, -0.43623269 ], [ 0.30289011, 1.06793427, -0.18305634 ], [ -0.44685729, -1.07335293, -0.54609048 ], [ 0.32588827, 0.86616031, -0.22012946 ], [ 0.35420922, 0.068077, 0.24090934 ], [ -0.51075465, 0.34752928, -1.19171688 ], [ -0.47221491, 0.06025049, -0.30446185 ], [ 0.92357196, -1.07817239, 1.690609 ], [ 2.31204723, 0.9021349, 0.31306869 ], [ -0.01858285, -0.93671969, -0.51966713 ], [ 0.60544834, 0.66789117, 0.11833792 ], [ -1.94461904, 0.03893958, 0.3079995 ], [ -0.6369963, 0.0936144, -0.56165716 ], [ -0.22328544, 0.84259611, 0.23042119 ], [ -0.99575431, 0.4764538, 0.18430617 ], [ -0.0445542, 0.36898814, -0.35309153 ], [ -0.11129717, 0.80950645, 0.51265388 ], [ -0.96665469, -0.14694652, -1.30062101 ], [ -0.55628827, -0.72866154, 0.89929885 ], [ -0.0424732, 0.74866544, -0.33079813 ], [ 0.75511956, 1.02641023, -0.17546899 ], [ 0.70323124, 0.4933908, 0.19689967 ], [ -0.25839238, 0.01449221, -0.26272475 ], [ -0.94125232, -0.51690458, -0.30372419 ], [ 0.06329368, -0.45098764, 0.05126068 ], [ -0.21589889, 0.18042383, 0.31488394 ], [ 0.50570833, 0.14709759, 1.62282468 ], [ -1.11580132, 0.04015405, -0.9383794 ], [ 0.24321457, -0.54424472, 1.09398064 ], [ 0.12050355, -0.44872713, -0.37130561 ], [ 0.61685615, -0.22091111, 0.34554372 ], [ -0.29165557, -0.54594356, -0.11402285 ], [ -0.75387128, 0.31587077, 1.01879899 ], [ 0.09751025, 0.1924013, -0.2777303 ], [ 0.75822092, 0.84588368, -0.29916988 ], [ -0.58088388, 0.40850624, 0.06681471 ], [ 0.51866472, -0.40161077, 0.05118032 ], [ -0.39386162, -0.07109216, 0.33164026 ], [ 0.52345553, -0.64597413, 0.14455212 ], [ -0.05590463, -0.38490802, 0.35365665 ], [ 0.23496425, -0.47464274, -0.22921202 ], [ -0.16188506, 0.28538429, 0.12849167 ], [ 0.39439463, -0.26226477, 0.15870042 ], [ -0.34809033, 0.2623683, 0.23375917 ], [ -0.11852373, -0.40139444, -1.01277104 ], [ 0.34878403, -0.15595792, 0.18397761 ], [ 0.12404266, 0.22517522, -0.28118286 ], [ -0.14443336, -0.43049225, -0.29634136 ], [ 0.00927116, 0.6994001, -0.01408384 ], [ 0.02352794, 0.25482522, -0.23009856 ], [ 0.31742571, -0.04602064, 0.16934315 ], [ -0.39762726, -0.04443365, -0.28858358 ], [ -0.21064104, -0.59341675, -0.38363127 ], [ -0.11733405, -0.17372459, 0.06114888 ], [ 0.06036105, -0.30261585, -0.04765018 ], [ -0.21565668, -1.28013105, 0.25985713 ], [ 0.88343206, 0.22416532, 0.34166559 ], [ 0.80482399, -0.13607315, -0.20684253 ], [ 0.31263469, -0.24020244, 0.13816309 ], [ -0.25426763, 0.32872067, 0.70093099 ], [ 0.04841031, -1.30521399, 0.16106101 ], [ 0.18819804, 0.27773403, 1.16134517 ], [ -0.1878498, 0.99340059, -0.23763471 ], [ -0.07328192, 0.25934161, -0.19320939 ], [ 0.48946654, 0.55121509, -0.07677627 ], [ -0.11181865, -0.02110956, 0.15665306 ], [ -0.2937121, -1.06359911, -0.04765824 ], [ -0.62940902, -0.36431964, 0.65738066 ], [ -0.66719722, 0.32165236, -1.58302132 ], [ -0.09744439, 0.22259028, 0.20040513 ], [ 0.44058094, -0.32292196, -0.36404468 ], [ -1.62418442, -0.79298775, -0.05149511 ], [ -0.09262348, -0.2542907, 0.24469539 ], [ 1.08688146, -0.1271815, -0.10850085 ], [ -0.32944643, 0.17258548, 0.21932766 ], [ 0.13079558, 0.81667735, 0.451881 ], [ -0.08297777, 0.82950678, -0.51450658 ], [ 0.2008507, 0.1459959, 0.42742002 ], [ 0.65986354, 0.29682447, -0.21587417 ], [ -1.14040207, 0.97595511, -0.12196664 ], [ 1.29224287, 0.52005268, 1.19734752 ], [ 0.56450595, 0.08714094, 0.53736867 ], [ 0.36753844, -0.46580113, 0.22857718 ], [ 0.35981806, -0.57538117, -0.12629479 ], [ -0.2070365, -0.88962599, 0.79246369 ], [ 0.24190933, -0.88102401, -0.51874835 ] ]
[ [ 0.02869722862829082, -0.0063620697042192165, 0.00010356124777126694 ], [ -0.0063620697042192165, 0.031199583585884767, 0.006841255906310127 ], [ 0.00010356124777126694, 0.006841255906310127, 0.028946513048506973 ] ]
true
null
null
null
null
null
2.501484
0.907325
null
CO_3812786973054777841326587
3812786973054777841326587002344914101967458890921082806397949853637480325134229719711257084616550128771812353211394028546967384832215972626649467440011575
3242010585974582529881643908485161764883000406964662027886376334805357577718942783836855194650540568376993372519770180181184943554540918144754834118776670
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.00259299, 1.42396552, 8.61020681 ], [ 1.03477821, 10.23724966, 6.47128702 ], [ 1.88720016, 5.70401356, 4.08026229 ], [ 2.09720925, 6.99343636, 0.86853891 ], [ 10.71878425, 5.21711772, 10.21436306 ], [ 9.25828411, 8.66498667, 4.84753666 ], [ 7.58705125, 0.55476224, 7.95118359 ], [ 5.86517348, 2.55004937, 6.19589634 ], [ 9.67234442, 2.37160668, 0.18065185 ], [ 9.78625275, 0.80041251, 5.46108261 ], [ 1.50102437, 9.95304527, 9.76786409 ], [ 5.93292273, 6.53685329, 4.39515074 ], [ 4.47835213, 10.71094896, 5.90965647 ], [ 6.22293035, 2.56747706, 10.14742864 ], [ 5.18655637, 6.29602453, 9.61127905 ], [ 10.96231613, 6.0218469, 7.20579146 ], [ 7.41931713, 4.92556803, 1.19165409 ], [ 3.81523395, 1.03858336, 2.98683303 ], [ 8.15547081, 8.00251756, 8.04118181 ], [ 10.16395789, 6.10769261, 2.21070179 ], [ 2.32621766, 2.13328957, 5.96478902 ], [ 4.3520308, 9.56668786, 0.22735543 ], [ 0.68857976, 2.74748776, 3.18530445 ], [ 9.36279061, 10.44951515, 10.99964972 ], [ 3.04783802, 7.53027298, 6.76875198 ], [ 2.86706427, 1.24680816, 11.2822332 ], [ 2.87868091, 4.1230727, 8.68984733 ], [ 3.82945934, 4.19889515, 0.88420757 ], [ 7.30808008, 8.15270957, 0.23284154 ], [ 7.44190588, 10.92179418, 2.32905685 ], [ 3.29610429, 8.47307404, 3.61006971 ], [ 8.60662894, 3.82518096, 4.84711814 ], [ 0.90490066, 5.3395853, 8.77131349 ], [ 7.60177173, 7.56576087, 5.11715686 ], [ 5.94858357, 0.50838664, 6.68064376 ], [ 10.65045165, 10.20103929, 5.35802799 ], [ 3.49542497, 8.35286002, 1.55194231 ], [ 0.26881785, 4.82775231, 3.17230843 ], [ 10.22150487, 2.38999148, 4.15903723 ], [ 3.59226159, 6.22129311, 8.25253968 ], [ 9.7720967, 7.76460254, 6.6686716 ], [ 7.90793461, 9.92989061, 7.58937381 ], [ 1.31712694, 6.27161037, 6.00693631 ], [ 8.38761297, 8.81090234, 10.03020653 ], [ 9.4674871, 0.94944936, 7.43816792 ], [ 1.94085057, 8.81999917, 7.90916818 ], [ 3.51354556, 5.97011447, 11.15146185 ], [ 2.79742287, 0.07530367, 6.63139987 ], [ 9.49423685, 4.80389704, 0.50439706 ], [ 1.93374162, 3.72440313, 4.73134916 ], [ 2.58903606, 3.384359, 10.65296489 ], [ 4.70178051, 1.58525403, 10.79899895 ], [ 8.60890528, 0.7045823, 1.07584217 ], [ 5.74082044, 3.75356018, 0.86971979 ], [ 8.62205435, 9.51432494, 1.31495756 ], [ 11.15045794, 9.85595849, 10.90044477 ], [ 2.94718277, 5.16922578, 2.35291609 ], [ 2.2264919, 8.4825818, 10.85860961 ], [ 6.62006601, 4.22191771, 5.23194606 ], [ 10.14776184, 7.42501646, 3.66874195 ], [ 8.39469643, 10.55124817, 4.10494972 ], [ 1.30975492, 0.8388053, 10.05425577 ], [ 3.3508131, 10.78291393, 10.26481684 ], [ 9.75751772, 6.3800259, 8.89572147 ], [ 9.79712277, 4.79713601, 6.16788538 ], [ 8.44962074, 6.98380295, 1.40893811 ], [ 6.13353067, 9.68891468, 1.1143776 ], [ 6.11307755, 5.7542795, 2.66668087 ], [ 5.24411162, 8.22642541, 3.70319738 ], [ 2.06498325, 8.84358424, 5.25662409 ], [ 9.87463288, 0.95308705, 10.07919438 ], [ 6.80140647, 6.05505053, 10.88718183 ], [ 4.58062671, 8.7898475, 6.57253016 ], [ 0.2283138, 10.67965074, 8.26498701 ], [ 4.87056873, 4.19180637, 9.58946932 ], [ 1.85328753, 1.29393569, 3.95976356 ], [ 1.50215154, 2.83380535, 7.84792142 ], [ 0.23386516, 6.3693265, 0.41734248 ], [ 3.48474063, 11.15149539, 1.49912134 ], [ 5.84634207, 0.7231861, 2.76254009 ], [ 4.2407208, 1.72076532, 5.08332841 ], [ 6.66324021, 6.91117112, 8.29407438 ], [ 7.11125281, 0.7128046, 9.78795218 ], [ 3.61920847, 6.63495315, 4.8550571 ], [ 0.42814872, 1.053387, 6.2530793 ], [ 1.57666271, 7.28552351, 2.8473121 ], [ 8.73152625, 4.59473551, 3.00731051 ], [ 10.5914154, 3.25845641, 9.74697569 ], [ 2.85504146, 2.4324006, 1.77429643 ], [ 7.8427889, 3.04995313, 11.26694363 ], [ 11.13306096, 2.20580447, 1.4437647 ], [ 3.73468685, 10.48831399, 4.02319115 ], [ 7.92749305, 1.99360481, 5.45085134 ], [ 5.346693, 8.21867781, 10.46929077 ], [ 6.73317991, 2.68478912, 7.98877391 ], [ 3.90260371, 3.36078537, 7.09368646 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3713" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1009563361881686878121894
10095633618816868781218942436744699160162343681846318045796025988136660909868848301220654920384018482715486410552932122763905728395167720974490505541699059
2025-04-16T20:11:54
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.341207
[ [ -0.49552757, 0.03088162, 0.54451251 ], [ 0.07757706, -0.78540186, 0.57618443 ], [ -0.90076259, -0.90313971, 0.22361258 ], [ -0.08809987, 0.70947211, -0.65551443 ], [ 0.18596647, 0.36306498, -0.13371334 ], [ 0.74827169, -0.18771593, 0.13502621 ], [ 0.46287187, 0.29713278, -0.25584921 ], [ 0.24134346, -0.09583397, -0.34100182 ], [ -0.44025935, 0.85072063, -0.40889874 ], [ 0.40734179, 0.09372058, 0.67615193 ], [ 0.702534, 0.41603109, -0.13298439 ], [ 0.53953621, 1.46836542, 0.44811458 ], [ 0.7489065, 1.82176219, -1.37893177 ], [ -0.48558024, -0.46592942, 0.34369729 ], [ -1.03308764, -0.94402289, -0.88879389 ], [ 0.63850877, 0.93977722, -0.09837329 ], [ 1.05117228, -1.02567089, 1.3411251 ], [ -0.24205381, -0.91040875, 0.19127964 ], [ -0.58388751, -0.33649145, 0.69224439 ], [ -0.0600979, -0.89562014, 0.53045872 ], [ 0.20750205, 1.40187203, -1.01891116 ], [ -0.30022686, 0.98254966, 0.38322625 ], [ -1.04074583, 0.18550327, 1.01084323 ], [ 0.95064738, 0.35541831, -2.3919364 ], [ -0.95730749, 0.31458618, -0.08590181 ], [ 0.83611573, -0.87601181, -0.84404209 ], [ 0.42459529, 0.02463455, -0.14784819 ], [ 0.45583573, -0.01551347, -0.30156209 ], [ 1.34610088, -0.32457591, 1.61258212 ], [ -0.89432475, -0.03822021, 0.31110045 ], [ 0.79540082, 0.63051867, -0.1458085 ], [ -0.03898387, -0.38627297, -0.96909529 ], [ -0.58828031, -0.22693309, -0.22229391 ], [ -1.78403591, -1.0482976, 0.52843065 ], [ 0.06965105, 0.09412826, -0.38405528 ], [ -0.19464676, -0.62145498, -0.15676391 ], [ 0.12364104, -0.53714893, 0.0915682 ], [ 0.09849042, 0.17821791, -0.6490413 ], [ 1.06813277, -0.45836681, -0.52855565 ], [ 0.45639351, 0.21755216, 0.20662709 ], [ -0.72458045, 0.14765507, -0.45540891 ], [ 0.40094575, -0.89977089, 0.06011705 ], [ 0.301261, 0.22953897, 0.6623693 ], [ -0.16508359, -0.2082725, 0.36760049 ], [ -1.38649652, -0.31385029, -0.05540313 ], [ 0.292582, -0.37077181, 0.04255401 ], [ 1.37120406, 0.16276386, -0.5670596 ], [ -0.04617747, -0.23168686, 0.88399592 ], [ 0.11284139, -0.79958389, 0.3791241 ], [ -0.1576182, -1.15856466, -0.55916858 ], [ 0.77456891, 0.26173423, 0.62259078 ], [ -0.12780834, -0.13790008, -0.56914724 ], [ 0.50540329, 0.8955971, -0.02920281 ], [ -0.2728597, 0.41683188, 0.47034294 ], [ -0.5647374, -0.69167938, 0.30678151 ], [ -0.23395673, -0.23638265, 0.66574595 ], [ -0.01060627, -0.05736282, -0.03589372 ], [ 0.37064923, -0.3132346, 0.49616082 ], [ 0.69397513, -0.28920789, -0.68985071 ], [ 0.44382144, 0.12223258, -0.12156967 ], [ 0.58655515, 0.09258709, 1.01427466 ], [ 0.05282219, -0.42060632, -0.13501066 ], [ -0.19120085, -0.46487255, 0.39663988 ], [ -0.01793425, -0.46405884, 0.83820618 ], [ -1.03660572, -0.47538762, -0.18556931 ], [ 0.12562837, 1.62706508, -0.71204604 ], [ 0.38076364, -0.35541031, -1.01834145 ], [ -0.01240115, -0.39368944, -0.29955117 ], [ -0.63489624, 0.02145214, 0.04666066 ], [ -0.06278677, -0.66661173, -0.28354101 ], [ -0.39252824, 0.26040941, -0.06311428 ], [ -0.23688381, 0.92268966, -0.56876694 ], [ 0.60427045, -1.39066525, 0.7654795 ], [ -0.80050918, 0.54634104, 0.08194782 ], [ 0.51566378, 0.24577477, -0.0641536 ], [ -0.43336597, 1.32975865, -0.25521559 ], [ -0.22078792, 0.17321504, -0.48891932 ], [ -0.41272689, -0.72641872, -0.34573224 ], [ -0.32867528, 0.75082537, -0.19992422 ], [ -0.95119454, 0.11551624, 0.22542232 ], [ 0.20536307, 0.7309523, 0.47081161 ], [ -0.5134598, 0.56283677, 0.44205703 ], [ -0.07120935, 0.15181324, 0.21000602 ], [ 0.76056737, 0.2240166, -0.03335438 ], [ 0.39512763, 0.35840495, -0.56771217 ], [ 0.24048342, 0.39414819, -0.14674346 ], [ -0.67777333, -0.1042187, 0.60560155 ], [ -0.00375779, 0.45316631, 0.55747186 ], [ -0.64176064, 0.17303036, 0.35511895 ], [ 0.67585277, -0.6756029, -0.83596876 ], [ -0.42711929, 0.43748729, 0.88394463 ], [ 0.45610747, -0.16852293, 0.07055793 ], [ -0.72027477, 0.4810948, 0.6688987 ], [ -0.36379889, -0.18131295, -0.88186096 ], [ -0.14551314, 0.00505585, 0.15732109 ], [ 0.18038097, -0.53273495, -0.20808496 ] ]
[ [ 0.04132517719359796, 0.002669453201647917, 0.006817967986916215 ], [ 0.002669453201647917, 0.03825759856575234, 0.005432454834882085 ], [ 0.006817967986916215, 0.005432454834882085, 0.034885678554023254 ] ]
true
null
null
null
null
null
2.598348
0.954828
null
CO_7716401476872751548830261
7716401476872751548830261872307005432523296599002829766725104925842273299080754792392669275697411414293461218058049167731608136531868197370732661309701066
371628844744492272685025197187382301956225911644982778731843768402859929673452125408378569471663372579882750971357705518703571543774779846951086037901000
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.05725117, 1.45008387, 8.29220263 ], [ 1.09220091, 10.36962108, 6.19590348 ], [ 2.0442027, 5.63456126, 3.97472831 ], [ 2.06798434, 7.24817644, 0.82229055 ], [ 11.13256257, 5.02372794, 10.13773383 ], [ 9.19604374, 8.63111992, 4.66154961 ], [ 7.87590155, 0.48206708, 8.26799953 ], [ 5.65903026, 2.62625454, 6.75173658 ], [ 9.83463911, 2.25399302, 0.04396387 ], [ 9.80548455, 0.82689171, 5.0692545 ], [ 1.35524284, 9.86064088, 9.60777153 ], [ 5.82876869, 6.42165543, 4.46267565 ], [ 4.60120094, 10.64849832, 6.05095275 ], [ 5.89112258, 2.37403993, 10.57461345 ], [ 5.21972601, 6.47549448, 9.78375866 ], [ 10.85904682, 6.0490555, 6.89445822 ], [ 7.16059912, 4.66875577, 1.34640907 ], [ 4.2201026, 1.15061188, 3.11761876 ], [ 8.48251031, 7.94119874, 8.28907816 ], [ 10.18139713, 5.86572954, 2.102054 ], [ 2.45483107, 2.03911324, 6.0187519 ], [ 4.61641585, 10.13170481, 0.16967306 ], [ 1.10837906, 2.66393923, 3.01654648 ], [ 9.37791997, 10.2407821, 11.326505 ], [ 2.91705761, 7.52184152, 6.65450071 ], [ 2.26634257, 1.20795052, 0.22339405 ], [ 2.68695046, 4.3444536, 8.64250963 ], [ 3.46593143, 4.20818754, 0.5169562 ], [ 7.14304988, 8.03343115, 0.52058868 ], [ 7.53121673, 11.04869489, 2.33290391 ], [ 3.42086462, 8.63483001, 3.41034412 ], [ 8.29215969, 4.09108688, 4.76351421 ], [ 0.90537491, 5.319544, 8.29082291 ], [ 7.53999838, 7.6365845, 4.76779429 ], [ 6.06727761, 0.423812, 7.04034682 ], [ 10.65410509, 10.24954789, 5.20335322 ], [ 3.24161107, 8.92186668, 1.39915097 ], [ 0.36225821, 4.67838816, 3.11757344 ], [ 10.73664858, 1.97866827, 3.82906665 ], [ 3.5368313, 6.27407783, 8.11013867 ], [ 9.78441, 7.81842436, 6.57517844 ], [ 7.99160426, 9.91325622, 7.90527228 ], [ 1.16369366, 6.50360774, 5.73373234 ], [ 8.36172676, 8.66344052, 10.302474 ], [ 9.49454207, 1.15861202, 7.20701482 ], [ 1.78716192, 8.88754131, 7.62875249 ], [ 3.40720254, 6.1909911, 11.21841044 ], [ 2.8926456, 0.09993151, 6.58465992 ], [ 9.96285269, 4.35549776, 0.29097199 ], [ 2.13456312, 3.7597153, 4.87278275 ], [ 1.6338186, 4.14441417, 10.45453516 ], [ 3.73515725, 2.28490661, 10.79913468 ], [ 8.97218303, 0.52804682, 1.18544142 ], [ 5.39387005, 3.69072807, 0.87007498 ], [ 8.60138789, 9.27844051, 1.51075124 ], [ 11.22508637, 10.03539626, 10.96105549 ], [ 2.91759452, 5.16843022, 2.1958134 ], [ 1.66570528, 8.11721193, 10.391285 ], [ 6.526851, 4.26539361, 5.99592183 ], [ 10.01520791, 7.33652575, 3.46831664 ], [ 8.39791992, 10.57942386, 4.02844863 ], [ 0.97849527, 0.97803733, 10.01784622 ], [ 3.05030412, 10.779846, 10.30997111 ], [ 9.93549398, 6.4504385, 8.74555586 ], [ 9.84992981, 4.77854298, 5.85319237 ], [ 8.25687765, 6.39878832, 1.44693799 ], [ 6.14013093, 9.72694164, 1.56235689 ], [ 6.55155089, 5.00292508, 3.37197795 ], [ 5.21474588, 7.6467445, 3.1330955 ], [ 2.26786107, 9.1940042, 5.03903598 ], [ 9.10872395, 0.5545719, 9.95611795 ], [ 6.41706447, 5.97312553, 11.29236646 ], [ 4.4974763, 8.77401366, 6.34072981 ], [ 0.30331644, 10.71962139, 8.06936259 ], [ 4.48524185, 4.45623854, 9.787943 ], [ 2.22998774, 1.1319239, 4.03835768 ], [ 1.66578991, 2.63738379, 7.90958374 ], [ 0.189408, 6.41332278, 0.58049176 ], [ 3.65776067, 0.07777692, 1.46399418 ], [ 6.20873986, 1.13053728, 2.64891965 ], [ 4.5528522, 1.65509255, 5.20132285 ], [ 6.85159423, 6.84311202, 8.49823154 ], [ 5.88094252, 0.38025928, 10.71950629 ], [ 3.72193872, 6.44483445, 4.96002845 ], [ 0.49771817, 1.10793607, 6.20558322 ], [ 1.82556536, 7.41423175, 2.94677208 ], [ 8.95213154, 4.34435685, 2.79482648 ], [ 10.46653746, 2.96293935, 9.5199734 ], [ 2.94773486, 2.50671996, 1.88190144 ], [ 7.68778206, 2.97979557, 0.25953634 ], [ 0.42827494, 1.97525207, 1.04493493 ], [ 4.32663664, 10.55233389, 4.01210088 ], [ 8.30995762, 2.16337281, 4.8018456 ], [ 5.42177031, 8.33695141, 10.76974367 ], [ 6.62960141, 2.34164863, 8.63686162 ], [ 3.91292833, 3.3398947, 7.23349221 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_243" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1009816401143723111294912
10098164011437231112949124298365324502032486177575424742590124268833273894475355762657997720259193028223571465169300315165204701109251808219279493119142735
2025-04-16T17:21:42
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-954.477581
[ [ -1.41501432, 1.04162803, -0.85014486 ], [ 0.04004757, -0.03877374, 1.08052471 ], [ 0.93959737, -0.28223831, 0.11413743 ], [ -0.8971354, -1.5824579, -1.39269253 ], [ 1.08151376, 0.4835506, 1.84536757 ], [ -0.91653664, 0.21321967, 0.64565147 ], [ 0.56515627, -0.43686549, 0.47486899 ], [ 0.18239971, -0.13501347, 0.35449178 ], [ -0.10140596, 0.44877012, 0.21541609 ], [ -0.5077928, 0.35568181, -0.14382595 ], [ 0.08994088, -0.14504924, 1.19876978 ], [ -0.99306868, 0.03067192, -0.28608852 ], [ -0.11316823, -0.1845906, 0.3933048 ], [ 0.2379636, -0.22048863, -1.1928737 ], [ -0.39760858, 1.231168, 0.20321184 ], [ 0.84250814, 0.20117358, 0.62601684 ], [ -0.74403656, -0.32499902, -0.0858181 ], [ 0.01428888, -0.67869363, 0.30742609 ], [ -1.46176561, 0.8454786, 0.58917933 ], [ 0.93030566, -0.36066203, -1.28874467 ], [ -0.35673544, 0.85131609, -0.31247757 ], [ -0.14037866, -0.34463955, 0.09520172 ], [ 0.16927978, -0.13789371, 1.17968934 ], [ 0.49444463, -0.38612681, -0.17936082 ], [ 0.23528827, 0.03995204, 0.36589947 ], [ -1.28568991, -1.16905754, 0.98530139 ], [ 0.50620442, -0.35208513, -0.69171115 ], [ -0.7734649, 0.37993243, 0.09449625 ], [ -0.71599619, 1.00756394, -0.08550063 ], [ 0.01347993, 0.57404826, -0.1304124 ], [ -0.38160027, 0.61600278, 0.60582076 ], [ -0.51243181, -1.56999085, -0.12324895 ], [ -0.42359854, 0.11790757, -0.73720965 ], [ 0.91638104, 0.50555866, -0.0667609 ], [ -1.40838632, -0.1806088, -1.25031904 ], [ -0.37285473, 0.37943168, -0.35926177 ], [ 0.6413827, 0.30112177, -0.08930339 ], [ -0.15992551, -0.1140451, 0.16389898 ], [ 0.12884679, -0.95991549, 0.30514467 ], [ 0.44511477, 0.77198121, -0.62033105 ], [ 0.48216795, -0.87056279, -0.12256684 ], [ -0.03710257, 0.59522414, 0.17587267 ], [ 0.72726006, 0.25031707, -0.20027726 ], [ 0.01243657, 0.17467146, 0.58962599 ], [ 0.99942576, -0.00265839, -0.71302215 ], [ 0.39263855, 0.29423067, -0.15643003 ], [ -0.14757636, 0.09169311, -0.26608684 ], [ -0.70222003, -0.53655943, -0.16791214 ], [ -0.28457574, 0.29816754, -0.1043255 ], [ -0.31340414, -0.36910567, -0.08777742 ], [ -0.67951658, -0.69536806, 0.78265119 ], [ 0.61782141, -0.40931673, -0.0687757 ], [ -0.64893714, -0.49140308, -0.3077134 ], [ 0.7981832, -0.56379708, 0.13428194 ], [ -0.0861373, -0.27797496, 0.19144402 ], [ 0.07431862, 0.27326035, -1.03148455 ], [ -0.44385441, -0.159477, 0.56508674 ], [ 0.41870364, 0.1620346, 0.21150006 ], [ 0.26420788, -0.36664179, -0.12913759 ], [ -0.00577879, 0.1714779, 0.1190537 ], [ 0.24106591, -0.03164788, 0.10518068 ], [ 0.64850064, 0.16286107, 0.78108763 ], [ 0.10089343, 0.63253472, 0.06076974 ], [ -0.79929911, 0.2116013, -0.57679679 ], [ 0.24486579, 0.38271126, 0.37299913 ], [ 0.52549937, 0.20362693, -0.54417341 ], [ 0.97978685, -0.06106827, -0.10384017 ], [ -0.01865815, -0.51976915, 0.19357198 ], [ 0.10674328, 0.84576372, 0.12233143 ], [ -0.53251763, -0.06094415, -0.06402776 ], [ 0.17320331, 0.01496919, -0.71676541 ], [ 0.68328266, -0.56529341, -0.13950225 ], [ 0.25305743, 0.61202262, -0.1792441 ], [ -0.34502711, -0.17541246, -0.81903171 ], [ 0.35859511, 0.43635032, -0.11127293 ], [ -0.51324376, 0.84879781, 0.19686451 ], [ -0.37270689, -0.03057897, 0.5314015 ], [ 0.30854554, -0.0187774, 0.07837574 ], [ 0.8696739, -0.17898225, -1.09870881 ], [ -0.58321069, 0.14756703, -0.36453496 ], [ 0.45528733, -0.16919958, 0.3060305 ], [ -0.35151355, -0.33916459, -0.32849118 ], [ 0.61260645, -0.00904175, 0.62685372 ], [ -0.55281126, 0.47670553, 0.11666236 ], [ 0.27175822, -0.19955742, -0.20971433 ], [ 0.23552322, 0.11156662, 0.90795932 ], [ 0.30024126, 0.04841306, 0.21228763 ], [ -0.16290224, -1.31801852, -0.02690059 ], [ -0.25157748, 1.03859068, -1.55148676 ], [ -0.10516848, 0.05572621, 0.06577266 ], [ 0.26090289, -0.03717902, -0.41140437 ], [ 0.41381466, -1.79651, 0.81086209 ], [ 0.46895858, 0.96278526, 0.14113382 ], [ 0.328492, -0.16290663, 0.06805438 ], [ -0.24832597, 0.02519893, 0.49318973 ], [ 0.25213024, 0.06207905, -0.31084873 ] ]
[ [ 0.01383070202892827, -0.008181890604204729, -0.001186139602418545 ], [ -0.008181890604204729, 0.01730510489296487, 0.009768167814223544 ], [ -0.001186139602418545, 0.009768167814223544, 0.019521364182921924 ] ]
true
null
null
null
null
null
2.290986
0.882688
null
CO_1060250251057913906040562
1060250251057913906040562233278511956240102313015913319201910125641115068990031666854952084709609782075435723008767308293513905256261690233920636822607004
8358296634869798213325522730240953453045406723224177464410676131956732572333969460598598226697206758037256260878361120667354001175941455669611205884721196
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 0.3927253, 1.6186225, 9.15698953 ], [ 1.18028647, 10.43457249, 6.35183266 ], [ 1.76778952, 5.70444839, 4.06832072 ], [ 2.20333463, 7.10864939, 1.05589185 ], [ 10.78870934, 5.35671104, 10.27325509 ], [ 9.24620307, 8.59353175, 4.9025729 ], [ 7.45898869, 0.10308464, 7.7530805 ], [ 5.79166214, 2.68974127, 6.16828917 ], [ 9.67151442, 2.4908715, 0.30054501 ], [ 9.85297621, 0.62045256, 5.32857909 ], [ 1.36996706, 9.8995043, 9.68061012 ], [ 5.9948939, 6.45399337, 4.58218984 ], [ 4.53967355, 10.15981762, 5.9024834 ], [ 6.22780636, 2.91693095, 10.00301221 ], [ 5.1930559, 6.38396564, 9.50379639 ], [ 10.78689072, 5.86506053, 7.07701457 ], [ 7.31782871, 5.07149526, 1.23772378 ], [ 4.04500495, 1.04486061, 3.01572474 ], [ 8.39631576, 7.76905822, 8.1250061 ], [ 10.01673502, 6.11501173, 2.24741406 ], [ 2.52646895, 2.08402947, 5.87254562 ], [ 4.16984618, 9.55818922, 0.19937008 ], [ 0.52442884, 2.79405596, 3.35428504 ], [ 9.14194276, 10.63472091, 10.82373215 ], [ 2.71159711, 7.48774626, 6.87954026 ], [ 3.25642276, 1.23981544, 11.13879507 ], [ 2.78964298, 4.1782177, 8.62864294 ], [ 3.7202982, 4.25722807, 0.75015428 ], [ 7.19096867, 8.15090228, 0.2358416 ], [ 7.52065441, 10.9051011, 2.30792996 ], [ 3.46511468, 8.47922123, 3.65937626 ], [ 8.45315782, 3.89485486, 4.81217656 ], [ 0.90927579, 5.29316019, 8.78253529 ], [ 7.67368142, 7.28205565, 5.02591296 ], [ 5.85270463, 0.15146941, 6.65079232 ], [ 10.71901345, 9.99414593, 5.55931322 ], [ 3.73593276, 8.2327891, 1.72093888 ], [ 0.10620491, 4.88590883, 3.14952006 ], [ 10.05089033, 2.50892378, 4.27947557 ], [ 3.42766337, 6.08622085, 8.22710903 ], [ 9.8562611, 7.60691376, 6.64825393 ], [ 7.98352493, 9.47423532, 7.15152291 ], [ 1.03193959, 6.33495763, 5.95345097 ], [ 8.36425257, 8.58103016, 9.94966306 ], [ 9.14264054, 0.87120555, 7.10808246 ], [ 1.40771883, 8.73116473, 7.88685089 ], [ 3.49526148, 6.03288392, 11.10923231 ], [ 3.04645355, 0.16047063, 6.47122687 ], [ 9.55292563, 4.73177572, 0.58713201 ], [ 1.86794921, 3.81505358, 4.81730103 ], [ 2.8219654, 3.28546493, 10.41948028 ], [ 5.0450036, 1.53408796, 10.52309594 ], [ 8.79559271, 0.79156821, 1.21710932 ], [ 5.6077398, 4.05970233, 0.77205464 ], [ 8.50239684, 9.56404524, 1.05568554 ], [ 10.96261455, 9.80935721, 10.66558929 ], [ 2.75658483, 5.28310034, 2.17185695 ], [ 2.18602897, 8.55233003, 10.98773964 ], [ 6.45971763, 4.56623693, 5.47620665 ], [ 10.16978728, 7.55627758, 3.57829304 ], [ 8.57160024, 10.49485749, 4.06443536 ], [ 1.36179494, 0.7374619, 10.49679586 ], [ 3.34108929, 10.64566899, 10.03881314 ], [ 9.7657202, 6.24085336, 8.86809346 ], [ 9.66412789, 4.5787886, 6.1761546 ], [ 8.25042275, 6.92117297, 1.5091182 ], [ 5.98532723, 9.68963615, 1.21899071 ], [ 6.10321642, 6.03171868, 2.71919142 ], [ 5.23101047, 8.41813274, 4.58749219 ], [ 2.44085391, 9.04799211, 5.41268662 ], [ 9.9913217, 1.09751594, 10.22019778 ], [ 6.56682256, 6.23034259, 11.04851872 ], [ 4.28275502, 8.61218337, 7.18720556 ], [ 0.68730031, 11.19408328, 8.20715667 ], [ 4.94596848, 4.33171715, 9.43357979 ], [ 2.04237094, 1.40565447, 3.76929511 ], [ 1.56284689, 2.6687509, 7.78497817 ], [ 0.15529042, 6.4578086, 0.60065836 ], [ 3.37906753, 11.20384494, 1.35966975 ], [ 6.08271072, 0.75565671, 2.85296589 ], [ 4.35683046, 2.10297237, 4.82261448 ], [ 6.73524291, 6.76119245, 8.29447386 ], [ 7.51837831, 11.14962612, 9.65361191 ], [ 3.61185367, 6.50148424, 4.82084095 ], [ 0.45637675, 1.01052051, 5.80060354 ], [ 1.64926021, 7.50338818, 2.98398897 ], [ 8.52285881, 4.71760766, 2.99764675 ], [ 10.9494802, 3.41991362, 10.10722108 ], [ 3.46226541, 2.37582376, 1.62945434 ], [ 7.8005444, 3.19885527, 11.16979159 ], [ 11.1605392, 2.43627156, 1.61494198 ], [ 3.84030625, 10.58165386, 3.91972187 ], [ 7.49879484, 2.13023014, 5.18803374 ], [ 5.26670716, 8.28421779, 10.39657624 ], [ 6.68548896, 2.31430634, 8.04219331 ], [ 3.88971476, 3.22373791, 7.10889762 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_4696" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1009767828893138419313003
10097678288931384193130034310576971541324855888636231490840381634857350610845311670309493367163633049143836404424360650777324195913001542912778685355159662
2025-04-17T17:56:16
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.897327
[ [ 0.10960819, -0.05215234, -0.01846239 ], [ 0.24089091, -1.66341241, -0.53258639 ], [ -0.16096959, 0.00205283, -1.40744131 ], [ 0.81256188, -0.41259405, -0.21807242 ], [ -0.18752996, -0.41134236, 0.72646299 ], [ -0.49639956, 0.94314084, 0.60064513 ], [ 0.33397456, -0.19902414, -0.35242959 ], [ 0.07336825, 0.40635674, 0.67132958 ], [ -0.30175864, 0.63228714, 0.07830661 ], [ 0.34686039, 1.21384011, -0.09809475 ], [ 0.78235587, -0.17949758, 0.84643818 ], [ -0.22254568, 0.35635588, -1.31099221 ], [ -0.16493855, 1.64863736, -1.34205498 ], [ -1.10256065, -1.52102408, -1.55975389 ], [ 0.12654234, 0.16350868, 0.96001466 ], [ 0.48710713, -0.1362209, 0.47279111 ], [ 0.78086753, 1.02295099, 0.05021227 ], [ 0.26710491, -0.48533109, -0.00257001 ], [ -0.41153227, -0.26413174, -0.24509047 ], [ 0.44657355, -0.66958719, -1.17319307 ], [ 1.04186081, 0.69461656, -0.15509765 ], [ 0.86805355, -1.38884009, 0.33754782 ], [ -0.17828003, 0.35870492, 1.39719799 ], [ 0.02289113, -0.42412848, 0.81104664 ], [ -0.45974701, 1.53938639, 0.68556974 ], [ 1.22786805, 0.84442236, -0.23763062 ], [ -0.33266502, 0.4957264, 0.35501908 ], [ -0.82290238, 0.03942028, -0.51669759 ], [ 0.44847334, 0.57221435, 0.10698129 ], [ 0.37357398, 0.62243477, -0.43695056 ], [ 1.1498235, -1.116614, 0.34611665 ], [ 0.59784929, -1.20709122, 0.47039576 ], [ 0.41223487, -0.15566563, -0.34884341 ], [ 0.48044835, -0.07960158, -0.1838964 ], [ 0.19717739, 0.18491275, 0.64943841 ], [ 0.75168448, -0.00067091, 0.24075918 ], [ 0.55665275, 1.50577785, 0.17212483 ], [ -0.4732081, 1.38255518, -0.03969885 ], [ 0.49962914, -0.31270762, -0.08006163 ], [ 0.20855085, -0.19990726, 0.29499561 ], [ -0.01791347, -0.12205699, -0.19214072 ], [ -0.1481485, 0.50858441, 0.29961622 ], [ 0.32628971, -0.35105646, 0.1432247 ], [ 0.1949388, -0.37034836, 0.06814647 ], [ -0.10860771, -0.13254275, 0.3021149 ], [ -0.1141387, 0.02615132, -0.22029653 ], [ -0.07405856, -0.34571958, -0.10426095 ], [ -0.18801702, 0.37525354, -0.16807032 ], [ 0.47497246, 0.62472441, 0.09620686 ], [ -0.01337493, -0.6874344, 0.15408499 ], [ 0.2856849, -0.00883573, -0.47008115 ], [ -0.23305417, 0.31315755, 0.19701538 ], [ 0.1220113, 0.17816444, -0.23554159 ], [ -1.24713213, 0.0971659, 0.34509359 ], [ 0.14239707, -0.11627747, -0.52015997 ], [ -1.04167368, 0.40484023, 0.02061354 ], [ 0.0317175, -0.55454291, -0.37168726 ], [ -0.23991595, 0.19897959, -0.29640494 ], [ -0.25508127, -0.34589135, -0.58642905 ], [ 0.58535539, 0.17785586, 0.35534603 ], [ -0.36297529, -0.40814881, 0.36968822 ], [ -0.26094712, 0.33602299, -0.23708788 ], [ -0.7297267, 0.10554445, -0.80220231 ], [ 0.03868404, 0.14838059, -0.43738463 ], [ -0.27589731, -0.03151895, -0.20678855 ], [ -0.21691789, -0.10932942, -0.44324944 ], [ 0.06520675, -0.0438494, 0.09401365 ], [ 0.16040565, 0.25405392, 0.27038416 ], [ -0.44208748, -0.19907603, 0.43650225 ], [ -0.0604363, 1.18934818, -0.61308824 ], [ 0.38309554, -0.60794818, -0.20098016 ], [ -0.24082711, -0.71066089, -0.18098882 ], [ 0.00409367, -1.77330332, 0.22641252 ], [ -0.72113636, 0.74718261, 0.42379449 ], [ 0.94983949, -0.1219348, 0.82307686 ], [ -0.01687763, -0.33723784, 0.11485194 ], [ -0.75864902, -1.0358428, -0.28442081 ], [ -0.79244323, -0.12454756, -0.07852981 ], [ -0.31547348, -0.18310378, 0.29336442 ], [ -0.34832179, 0.23802744, 0.02932897 ], [ -0.1375712, 0.60325904, -0.2877319 ], [ 0.1311036, -0.3164591, -0.03989968 ], [ 0.25269762, 0.5559262, 0.05470672 ], [ -0.42453608, -0.35166099, 0.34173715 ], [ 0.69701413, -0.43033801, 0.58206217 ], [ -0.1448247, 0.54061125, 1.32615997 ], [ 0.52665246, -0.01292942, 0.03362377 ], [ -0.15002762, -0.11770506, 0.46473847 ], [ -0.08177194, -0.4584376, -0.00317445 ], [ -0.9084705, -0.10932445, -0.04468335 ], [ -0.17630689, -0.95911849, -0.41477057 ], [ -0.55991263, -0.36470987, -0.16270224 ], [ -1.15503748, 1.21588685, -0.52011874 ], [ -1.36312792, -0.00617712, -0.00179613 ], [ 0.12708594, -0.09976579, 0.12864141 ], [ 0.51082598, -0.62597808, 0.07918785 ] ]
[ [ 0.062015139130159005, -0.000043167675212652814, -0.005502584768462002 ], [ -0.000043167675212652814, 0.04937361681167281, 0.0016603786533045885 ], [ -0.005502584768462002, 0.0016603786533045885, 0.042820305158206444 ] ]
true
null
null
null
null
null
2.441718
0.868537
null
CO_7861046264937240184644519
7861046264937240184644519984690441474538243077832207620354177100866062895507501347198905177809632012200711986683186149779789595296316722203194745448370498
1319834349872460713784173416491336979314172957290939254816914657397532771668925593022170210251625891223932216290199098123285588621807472365151448292650227
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.25774573, 1.48019136, 8.33241721 ], [ 1.05652529, 10.35431622, 6.33980838 ], [ 2.04477983, 5.62963857, 4.08281529 ], [ 2.19992546, 7.10907595, 0.77817543 ], [ 11.26176149, 5.0979927, 10.18872395 ], [ 9.14481797, 8.4281134, 4.79000146 ], [ 7.53170039, 0.38542204, 8.45435649 ], [ 5.92064512, 2.53012693, 6.35356653 ], [ 9.77768149, 2.31529405, 11.3156164 ], [ 9.62887746, 0.62485443, 5.35271285 ], [ 1.37050816, 9.7395827, 9.5891624 ], [ 5.77465252, 6.46851514, 4.44378476 ], [ 4.56072023, 10.58816427, 6.11097999 ], [ 6.01555073, 2.62660315, 10.36146471 ], [ 5.17511669, 6.50343599, 9.60922783 ], [ 10.85232941, 6.06021567, 7.01882157 ], [ 7.23195842, 4.79584422, 1.29692012 ], [ 4.11168401, 1.22439955, 3.11397733 ], [ 8.45870976, 7.94351847, 8.48387246 ], [ 10.18006795, 5.78887168, 2.15896834 ], [ 2.3789625, 2.12104278, 5.97618428 ], [ 4.6292835, 10.11933634, 0.08287181 ], [ 0.77943007, 2.59174722, 3.00180798 ], [ 9.48713538, 10.38270649, 11.23087407 ], [ 2.94801901, 7.49820593, 6.59672498 ], [ 2.28365254, 1.18609015, 0.14682124 ], [ 2.88805849, 4.27337313, 8.5212968 ], [ 3.6281672, 4.25310422, 0.63642881 ], [ 7.23519753, 8.08553145, 0.545979 ], [ 7.53802839, 11.01312701, 2.41174116 ], [ 3.26991263, 9.01724621, 3.18555415 ], [ 8.55449103, 3.82959302, 4.82898588 ], [ 0.89454352, 5.29993198, 8.37011199 ], [ 7.30193244, 7.66191862, 4.92598666 ], [ 6.09941275, 0.3647251, 6.80223194 ], [ 10.54645294, 10.03198799, 5.37526636 ], [ 3.4416701, 8.71193282, 1.13235522 ], [ 0.33554347, 4.54176397, 3.05400752 ], [ 10.2715185, 2.13579397, 4.05919884 ], [ 3.58128926, 6.26942796, 8.11881438 ], [ 9.59200408, 7.68276636, 6.68446488 ], [ 7.98690929, 9.81563141, 7.9688569 ], [ 1.10302482, 6.51950344, 5.77865605 ], [ 8.46927581, 8.78798639, 10.38683577 ], [ 9.3644778, 0.99906781, 7.37669706 ], [ 1.70265004, 8.77687595, 7.68067107 ], [ 3.8649572, 6.24082764, 11.25114128 ], [ 2.83689322, 0.09152691, 6.69015537 ], [ 9.96123098, 4.28306262, 0.4722217 ], [ 2.03279067, 3.78588475, 4.80982273 ], [ 1.94847287, 4.29651476, 10.61858989 ], [ 3.87388081, 2.15649985, 10.73372057 ], [ 8.97450038, 0.62640601, 1.24974285 ], [ 5.62173666, 3.72236585, 0.72359849 ], [ 8.6265719, 9.41298301, 1.53762278 ], [ 0.01732855, 9.86279621, 11.07361129 ], [ 2.91446348, 5.35007363, 2.1898263 ], [ 1.81817419, 7.98025896, 10.3578277 ], [ 6.74673447, 4.35944939, 5.59587368 ], [ 9.94786392, 7.12180142, 3.64105207 ], [ 8.45152943, 10.61041188, 4.14610058 ], [ 0.97895083, 0.87577533, 9.99496325 ], [ 3.00367146, 10.69445767, 10.42974995 ], [ 9.96897994, 6.36774229, 9.02997337 ], [ 9.87212225, 4.67156052, 6.06991694 ], [ 8.43474322, 6.603336, 1.46009829 ], [ 6.17285962, 9.79927652, 1.42342714 ], [ 6.07425446, 5.42888108, 2.81602169 ], [ 4.90925575, 8.00269951, 3.45364974 ], [ 2.34743213, 8.94005514, 5.1457505 ], [ 9.15114813, 0.71554069, 9.98304048 ], [ 6.63189486, 6.20313785, 11.16600378 ], [ 4.46063407, 8.88758516, 6.89816627 ], [ 0.24682402, 10.67969402, 8.10793405 ], [ 4.70728361, 4.39279249, 9.52156158 ], [ 2.05253219, 1.29720812, 3.98413819 ], [ 1.61749804, 2.75612428, 7.83171495 ], [ 0.27972299, 6.26812336, 0.63789316 ], [ 3.56785059, 0.07644524, 1.47063035 ], [ 6.08450476, 1.05594023, 2.66138182 ], [ 4.47155995, 1.70906948, 5.14241519 ], [ 6.75901219, 7.03015736, 8.44477044 ], [ 6.21030334, 0.46206815, 10.13116451 ], [ 3.79362906, 6.26948608, 5.08411479 ], [ 0.34563096, 1.1126912, 6.15921352 ], [ 1.85603109, 7.52162173, 2.76269757 ], [ 8.6010573, 4.40623342, 2.9040497 ], [ 10.63531934, 3.09766289, 9.55063309 ], [ 2.91361694, 2.64756339, 1.88953167 ], [ 7.85637383, 3.03738379, 11.20520403 ], [ 0.3724403, 2.08077053, 1.12849105 ], [ 4.3085549, 10.66879601, 4.0771683 ], [ 7.9910277, 1.96163928, 5.46418226 ], [ 5.66808359, 8.53208299, 10.53313834 ], [ 6.58971165, 2.45506355, 8.3201694 ], [ 3.9356937, 3.37515113, 6.98959145 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1129" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_4437003957978250209143861
4437003957978250209143861278865898175237312282392326270602545936768866740068745348753746829547384723320767453589256417207248606380869043297289055155546288
2025-04-16T21:13:40
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.441296
[ [ 0.35564659, -0.34712373, -1.38183138 ], [ 0.0836711, -0.25105003, 0.86277742 ], [ 0.04682936, 0.71407836, -0.50260599 ], [ -0.05730252, 0.21655342, 0.74153044 ], [ -0.38022501, 0.60616458, 0.42423461 ], [ -0.17263465, -0.43779142, 0.42051083 ], [ -0.02356883, -0.62430624, -0.53165742 ], [ -0.67034954, -0.94753592, -0.74991076 ], [ -0.19198551, 0.19734268, -0.5599937 ], [ 1.76586044, 0.14307785, 0.26416708 ], [ -1.32147446, -1.08806656, -0.87662358 ], [ -0.52860409, 1.13627978, -1.55294115 ], [ 0.65784276, -0.02612034, 0.51374758 ], [ 0.65680756, 1.69569801, -0.28527108 ], [ -0.20239537, 0.37641016, -0.90088745 ], [ 0.05704139, 1.82004653, 0.82783276 ], [ -0.85248109, 0.22889419, -0.72305405 ], [ 0.8112251, 0.67323444, 0.69164361 ], [ -0.41268927, -0.11807588, -0.13469777 ], [ -0.66481867, -0.81828346, 0.46531655 ], [ -1.24405665, -0.10758814, 0.17842892 ], [ 0.99743345, -0.11933413, 0.53102926 ], [ -0.12757748, 0.78393646, 0.21799069 ], [ 1.03492728, 0.92565322, -0.18571999 ], [ -0.19938218, -0.29558805, -0.84920915 ], [ -1.82602855, -0.59906167, -0.06223776 ], [ -0.11064867, -0.04372484, -0.85523759 ], [ -0.71783351, 1.84882218, 0.80620962 ], [ 0.15214547, 0.67512648, 0.51036515 ], [ -0.50018548, -0.38258813, -0.07698546 ], [ 1.25067913, -1.28813318, 0.31034947 ], [ 0.43441772, -0.63225927, 0.377807 ], [ 0.12929003, 0.18364395, 0.01655336 ], [ 0.30380074, 0.28959315, 0.17067895 ], [ 0.06444242, 0.26836558, 0.25495011 ], [ -0.75757608, -0.59812673, -0.49968001 ], [ -0.36600107, -0.58644964, -0.39765725 ], [ -0.28506761, 0.68700445, -0.17959605 ], [ -0.57097147, -0.31344206, -0.12899025 ], [ -0.16484658, 0.85828872, -0.63759128 ], [ 0.06916148, -0.03720739, -0.35923201 ], [ 0.50412931, 0.58039833, 0.5933698 ], [ 0.60431508, -0.68237532, 0.37467494 ], [ -0.23182892, -0.57661003, -0.36055702 ], [ -0.94742841, -0.59502258, 0.87558662 ], [ 0.06300558, 0.24531951, 0.11958127 ], [ 1.82247466, -1.5438979, -1.00413539 ], [ -0.40059099, 0.46033267, 0.09622029 ], [ -0.20315094, 0.67949936, 0.42924232 ], [ 0.01639738, -0.75936275, -0.00710275 ], [ 0.18100359, -0.17024642, -0.2006984 ], [ -0.0190612, 0.33764492, 0.01975631 ], [ -0.44774026, 0.02567608, 0.0465528 ], [ -0.52558209, -0.00898019, 0.48947565 ], [ 0.13605985, 0.20611459, -0.80691989 ], [ -0.55110657, -0.2194904, -0.17867061 ], [ 0.50922887, -0.39696681, -0.609628 ], [ -0.44762786, 0.97694231, -0.33452218 ], [ 0.92231775, -0.20084948, -0.62301992 ], [ 0.42099799, -0.65206742, -0.10329239 ], [ -0.36281444, -0.36142916, -0.23702721 ], [ 0.10106618, 0.19185361, 0.70070369 ], [ 1.4441012, -0.27415058, 0.34219755 ], [ 0.3470367, -0.19074795, -0.3103659 ], [ -0.4840994, -0.74642747, -0.73705778 ], [ -0.16595532, -0.10730298, -0.35612293 ], [ -0.36320098, -0.36374665, -0.7144488 ], [ -0.1550193, -0.47915232, 0.56860618 ], [ -0.5194424, -0.44440087, 0.56672288 ], [ -0.47034352, 0.02750232, 0.84856519 ], [ -0.44798428, -0.54859947, 0.1334732 ], [ 0.86273825, -0.85727228, 1.05071921 ], [ -0.57103721, -0.06195346, 0.54297892 ], [ 0.5371757, -0.28248818, 0.2926739 ], [ 0.08222864, 0.66618706, 0.69565683 ], [ -0.5542354, 0.77735405, -0.23038027 ], [ -0.2550534, -0.18632697, 0.96210279 ], [ -0.52010677, -0.10544621, -0.52199267 ], [ 0.02702087, -0.01766617, -0.76372861 ], [ -0.06048642, 0.05609899, 0.55975875 ], [ 0.69172019, -0.00942082, 0.41872156 ], [ -0.3669351, 0.30058435, 0.25052113 ], [ 0.60797526, -1.10955467, -0.37377203 ], [ 0.76280869, 0.68161282, 0.86016123 ], [ 0.28892173, 0.3689458, 0.30637727 ], [ -0.11588489, 0.34125045, -0.25016289 ], [ 0.71775716, -0.50611902, 0.59935837 ], [ 0.05671153, 0.10086856, -0.06414858 ], [ 0.9565431, -0.78848182, 0.09786058 ], [ 0.89823961, 0.05957397, 0.4430678 ], [ -0.16598005, -0.48017857, -0.51126427 ], [ -0.02351691, 0.93868835, 0.15792137 ], [ -0.67890257, 1.48011807, -0.24386252 ], [ -0.77705254, -0.2001266, -0.49473122 ], [ 0.63314631, -0.439425, 0.73574755 ], [ 0.03635045, 0.16156095, -0.35982662 ] ]
[ [ 0.051608550291236406, -0.0044485670103219625, -0.004357723449062577 ], [ -0.0044485670103219625, 0.04237428102408621, 0.0037387963425711225 ], [ -0.004357723449062577, 0.0037387963425711225, 0.03767716456869672 ] ]
true
null
null
null
null
null
2.591008
0.957414
null
CO_1018558617589015903730889
10185586175890159037308893734238540843322019334030090012550307170137127416916617227036821478133720197024982064993323917377306843573590039264743276566362904
10251753965469403987798614012927330272395202254487507867696677294018386513575737241065971274013164568479441242982195599127115449292544538726113169556932390
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.25641802, 1.46348163, 8.39801565 ], [ 1.04653047, 10.37404368, 6.30705079 ], [ 1.99503222, 5.56053726, 4.00670473 ], [ 2.19577827, 7.15673427, 0.83042891 ], [ 11.22221909, 4.95472713, 10.12718523 ], [ 9.13060301, 8.59770511, 4.76514453 ], [ 7.58770938, 0.43289048, 8.38004426 ], [ 5.89208264, 2.66839265, 6.41149883 ], [ 9.69521776, 2.33376734, 0.09326441 ], [ 9.56894776, 0.7553158, 5.33750576 ], [ 1.43858041, 9.94904503, 9.71744328 ], [ 5.78159448, 6.39501377, 4.49553974 ], [ 4.60842274, 10.50430305, 5.94734162 ], [ 5.94356152, 2.5304403, 10.278051 ], [ 5.18625353, 6.3910593, 9.76001894 ], [ 10.85323747, 5.95181034, 6.95424846 ], [ 7.31764257, 4.85560964, 1.28182021 ], [ 4.08680533, 1.03266593, 3.05951267 ], [ 8.4527316, 7.89697984, 8.43466799 ], [ 10.33451159, 5.99628313, 2.05911262 ], [ 2.62420933, 2.10143778, 5.90527307 ], [ 4.49251837, 9.94929813, 0.14328438 ], [ 0.76215341, 2.57078019, 3.13459247 ], [ 9.50372354, 10.32538825, 0.02800518 ], [ 2.94392632, 7.52059437, 6.74088435 ], [ 2.44104244, 1.28094364, 0.1046301 ], [ 2.80449433, 4.2061327, 8.5830671 ], [ 3.59978441, 4.14962973, 0.54240781 ], [ 7.263206, 8.09980328, 0.53892477 ], [ 7.53205443, 11.12849708, 2.39515685 ], [ 3.21484761, 8.9212993, 3.33259677 ], [ 8.45019458, 3.89492092, 4.74722878 ], [ 0.86134997, 5.10746477, 8.25891743 ], [ 7.39358353, 7.5341495, 4.80321976 ], [ 6.06227131, 0.38006339, 6.77657096 ], [ 10.58792035, 10.13176576, 5.43075249 ], [ 3.38488004, 8.87143296, 1.30871475 ], [ 0.22200527, 4.62879248, 3.07616609 ], [ 10.375489, 2.24330359, 4.21292612 ], [ 3.53550813, 6.14361273, 8.21065694 ], [ 9.56536966, 7.67198969, 6.67646191 ], [ 7.81633066, 9.7984353, 7.94783322 ], [ 1.02412334, 6.64658101, 5.77753737 ], [ 8.52715758, 8.78951022, 10.42446291 ], [ 9.38813334, 1.20137722, 7.29517131 ], [ 1.86164183, 8.87207455, 7.74100682 ], [ 3.65680989, 6.26874909, 11.25905565 ], [ 2.99745505, 0.07354759, 6.57601876 ], [ 9.99521895, 4.3559855, 0.38924135 ], [ 1.95128169, 3.67091937, 4.74157442 ], [ 1.92495306, 4.18365181, 10.47196284 ], [ 3.9533243, 2.18144039, 10.71356869 ], [ 8.95329055, 0.63418182, 1.23592499 ], [ 5.55286874, 3.80671198, 0.74003847 ], [ 8.58953186, 9.39789091, 1.66314934 ], [ 0.08948691, 10.08096236, 11.25450537 ], [ 2.79702725, 5.27416042, 2.13830527 ], [ 1.96444006, 8.15555759, 10.46109724 ], [ 6.52532808, 4.43988989, 5.49349136 ], [ 10.03618706, 7.51128567, 3.46399713 ], [ 8.39709218, 10.69410962, 4.22144005 ], [ 1.10223436, 0.95800453, 9.94231856 ], [ 3.08528808, 10.85794309, 10.28763535 ], [ 9.98287133, 6.33431241, 8.98546851 ], [ 9.68994975, 4.73199246, 6.03796613 ], [ 8.53480548, 6.62296468, 1.27710349 ], [ 6.19490285, 9.90854154, 1.37184935 ], [ 6.21696692, 5.73144161, 2.70169021 ], [ 4.86145739, 7.94934378, 3.53000253 ], [ 2.37673851, 9.20253682, 5.12361595 ], [ 9.40276477, 0.66866705, 9.96611039 ], [ 6.55421458, 6.2262575, 11.14792658 ], [ 4.65225485, 8.60002925, 6.48090219 ], [ 0.16174294, 10.71521318, 8.18014544 ], [ 4.71492879, 4.30699346, 9.5866469 ], [ 2.15610037, 1.11371369, 3.9320116 ], [ 1.634848, 2.68618673, 7.64683061 ], [ 0.34562189, 6.32413168, 0.58785665 ], [ 3.39009424, 0.06914165, 1.45701246 ], [ 6.01364827, 1.096372, 2.36774477 ], [ 4.48807107, 1.93310263, 4.90848885 ], [ 6.83511562, 6.84173423, 8.49673977 ], [ 6.31977241, 0.62445133, 10.01573655 ], [ 3.64175892, 6.06142488, 5.05159728 ], [ 0.44556236, 0.98828683, 6.15871468 ], [ 1.82531169, 7.45683811, 2.93779896 ], [ 8.596184, 4.5037966, 2.84766909 ], [ 10.6088339, 3.04882222, 9.63799277 ], [ 2.55046619, 2.70185822, 1.65441493 ], [ 7.70413151, 3.02109733, 11.2008707 ], [ 11.32086175, 2.09074563, 1.36887693 ], [ 4.452205, 10.55666631, 3.93561814 ], [ 7.89468663, 2.00894163, 5.27570317 ], [ 5.55396057, 8.46239243, 10.63301842 ], [ 6.62021601, 2.57336525, 8.24692555 ], [ 4.05187259, 3.14833907, 7.15787244 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1224" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1010040699281127602993710
10100406992811276029937103294144278169799872752460014003504508613577437805465066419766384310026839613016063035511538099487584029432929336047470208776109962
2025-04-16T21:12:08
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-953.032677
[ [ 0.51644056, 2.10702729, 1.64944773 ], [ 0.66438731, -0.22109236, -1.33845413 ], [ -0.85893445, -1.11578243, 0.42523624 ], [ 0.35200424, 1.00349883, -0.46912768 ], [ -1.38810958, -0.59814537, 1.04103975 ], [ -0.81762464, 0.97132164, 0.45979846 ], [ -1.26797353, 0.36094421, 1.94006622 ], [ -0.65741231, -0.7512264, -0.07189623 ], [ -0.27732503, 0.73091017, 0.19176749 ], [ -0.28612782, -0.31833903, -0.18521996 ], [ 1.41215737, -1.53074013, 1.94656908 ], [ 0.03300179, 0.99592141, 0.48651941 ], [ 0.19032277, 0.93466873, 0.6453902 ], [ -0.73969182, -0.73863922, 0.56068844 ], [ -0.07156548, -0.536832, 0.62667435 ], [ -0.10903824, 0.29773185, 0.81489434 ], [ -0.581452, -0.76230654, -2.46982074 ], [ 0.77710102, 0.4455129, 0.23595223 ], [ 1.30385625, 0.79818163, 1.28361146 ], [ -0.03188421, -0.12303083, -0.45121286 ], [ 0.02838698, 0.36779931, 0.33115747 ], [ -0.34324026, 0.89015847, -0.41930098 ], [ 0.48896641, -0.20903305, 0.35634596 ], [ -1.61450919, -0.24347413, -1.14407528 ], [ 0.1167572, -0.82257858, -0.07466054 ], [ 0.42780362, 0.71972658, 0.93288349 ], [ 1.70261751, -1.82862699, -0.06732277 ], [ 1.13463238, -0.49247441, -0.19354957 ], [ 0.75164239, 0.31012438, -1.47035525 ], [ -0.52326649, 0.61213427, 0.82531565 ], [ 1.16526735, -0.34064951, -0.26474876 ], [ 0.08782464, 0.28551229, 0.20597145 ], [ -1.87513449, 1.18437142, 0.10350961 ], [ 0.59937159, 0.40673174, 0.27438634 ], [ -1.38822197, -0.88437375, -0.65663184 ], [ 0.416389, -0.22896001, 0.4766481 ], [ -0.11312943, -1.2325596, 1.12681093 ], [ 0.32089877, 0.30907835, -0.12190702 ], [ 0.60209191, -0.51363581, -0.56902062 ], [ -0.31817792, -0.16746554, -0.32169614 ], [ -0.67407808, -0.61477404, 0.65294597 ], [ 0.27054276, -0.76194386, -0.27465431 ], [ 1.11633609, 0.70089639, -0.29119297 ], [ -0.11860946, 0.28647851, -0.13589094 ], [ -0.65644819, 0.52305955, -0.81906065 ], [ -0.19548022, -0.01156282, -0.08094327 ], [ 0.61994136, 0.46596107, -0.60248057 ], [ 0.20105318, 0.02375152, -0.16646437 ], [ 0.93042144, 0.20211037, 0.41884001 ], [ -0.13084363, -0.48749125, -0.41693493 ], [ -0.62258532, -0.04912317, -0.63665807 ], [ -0.00915428, -0.14044351, -0.12378995 ], [ 1.05080262, 1.43000725, -0.19540873 ], [ -0.62212962, 0.43679936, 0.45868912 ], [ -0.36037308, -0.479761, -0.10545081 ], [ 0.98408927, 0.20891315, -0.33559089 ], [ -0.51355436, -0.26609659, 0.14434961 ], [ -0.7912059, -1.15762128, 0.06746604 ], [ 0.18839012, 0.17148577, -0.6511842 ], [ 0.88109968, -0.82628757, -0.73984662 ], [ -0.24495839, 0.00059687, -0.06386596 ], [ 0.20038577, 0.49815963, -0.15359203 ], [ 0.09258286, 0.05099348, -0.93469107 ], [ 0.7268729, 0.01408555, -0.82922025 ], [ -0.5708266, 0.34917011, -0.07788825 ], [ -0.39816006, -0.21727665, 0.4733694 ], [ 0.0839984, -0.55133397, 0.48130215 ], [ -0.48178057, -0.04453456, 0.09138236 ], [ -1.44490525, -0.09077245, -0.37654997 ], [ 0.62391886, -0.60166979, -0.12117682 ], [ -0.02496167, -1.04709956, -0.38353267 ], [ -0.31302736, -0.54181459, 0.27122029 ], [ -0.35580508, 0.19477102, 0.11862105 ], [ -0.49089024, -0.66114924, 0.09926324 ], [ -0.5731559, 1.01091718, -0.17561924 ], [ -0.34075426, 0.39606749, -0.33387706 ], [ -0.19218391, -0.15632563, 0.18643373 ], [ 0.75237682, 0.10176145, 0.1855571 ], [ -0.51832589, 1.09367373, 0.48912895 ], [ -0.45852338, 0.11845874, 0.03588478 ], [ 0.08415518, -0.30493111, 0.63812427 ], [ -0.50607439, -0.12789486, -0.39938771 ], [ 0.38318189, -0.35616322, -0.33246425 ], [ 0.00775271, 0.78557458, -0.40660677 ], [ 0.64856869, -0.34148715, -0.23788459 ], [ -0.03749417, 0.37676501, 0.17498155 ], [ 0.31703309, 0.00271438, -0.13047499 ], [ 0.47139713, 0.29725559, -0.53506182 ], [ -0.47221831, -0.30336827, 0.44229308 ], [ 1.08415683, -0.1042566, 0.40003645 ], [ -0.1108127, -0.21249781, 0.33921567 ], [ -0.25929493, -0.03541148, -0.48227567 ], [ -0.62160734, -0.02644366, 0.44390788 ], [ 0.5172406, -0.06277826, -0.08650483 ], [ 0.89099275, 0.45844033, -1.30327709 ], [ 0.18476841, 0.31930788, -0.35381287 ] ]
[ [ 0.036201107628845014, -0.0012581003329043211, 0.0022071098430048943 ], [ -0.0012581003329043211, 0.024522761573178987, 0.005919853932997798 ], [ 0.0022071098430048943, 0.005919853932997798, 0.028667762806990526 ] ]
true
null
null
null
null
null
2.850699
1.007149
null
CO_1419650824610562350795460
1419650824610562350795460626415776893114957762637043499864836286816778164034513256706294145671333252422020582496121772088885096548043214572474240068621810
12956788526882484648165112979613209467924923490954695433572439285463284343253223210767154224157276938301434193476671599091570632413093250100426151663359079
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.17780045, 1.39551554, 8.34771845 ], [ 0.95533597, 10.35435938, 6.42498213 ], [ 2.13560238, 5.66025125, 4.06520418 ], [ 2.23017128, 7.1023454, 1.02269037 ], [ 11.18582404, 5.06844954, 10.14463919 ], [ 9.23491351, 8.50699109, 4.77771025 ], [ 7.58412143, 0.44791347, 8.12996561 ], [ 5.82282985, 2.77143889, 6.38860702 ], [ 9.6404855, 2.33368814, 0.0305541 ], [ 9.69439003, 0.74854243, 5.31781964 ], [ 1.30054501, 10.07438646, 9.67858576 ], [ 5.99364799, 6.36787575, 4.53254375 ], [ 4.56783451, 10.7902301, 5.96719938 ], [ 6.10236183, 2.73772713, 10.17964218 ], [ 5.22253302, 6.44944943, 9.60128615 ], [ 10.90375334, 5.97350937, 7.01499105 ], [ 7.40581582, 4.89922615, 1.3446965 ], [ 3.8853266, 0.99944338, 2.94961919 ], [ 8.31125213, 7.92946439, 8.23202628 ], [ 10.25495515, 5.93496556, 2.06619019 ], [ 2.44866632, 2.15206377, 5.92776801 ], [ 4.18500252, 9.58553819, 0.14685251 ], [ 0.64014094, 2.73301879, 3.10257935 ], [ 9.44818959, 10.30499993, 11.27185748 ], [ 2.84929636, 7.70315932, 6.81012467 ], [ 2.65326997, 1.18396959, 11.17787704 ], [ 2.77987374, 4.31931729, 8.63376605 ], [ 3.66521461, 4.20001712, 0.6169719 ], [ 7.1997553, 8.05787986, 0.50980986 ], [ 7.39682638, 10.82865099, 2.32542493 ], [ 3.49116777, 8.57500941, 3.78085352 ], [ 8.69273104, 3.80019624, 4.80517309 ], [ 1.05313401, 5.21855906, 8.39209029 ], [ 7.65606714, 7.25922015, 5.10689127 ], [ 6.17417759, 0.63131477, 6.71773581 ], [ 10.58858539, 10.18351949, 5.30282679 ], [ 3.5649176, 8.64946767, 1.77487401 ], [ 0.3160384, 4.74844432, 3.06725052 ], [ 10.30230134, 2.40183551, 4.241475 ], [ 3.61365903, 6.3800685, 8.21490608 ], [ 9.89990605, 7.79176548, 6.64983463 ], [ 7.7840948, 9.82619089, 7.87381295 ], [ 1.16739627, 6.38278714, 5.94309984 ], [ 8.40126168, 8.6600855, 10.26382097 ], [ 9.40671312, 0.94917643, 7.37894461 ], [ 1.76704868, 8.93323124, 7.94284629 ], [ 3.51736963, 6.12149563, 11.22350488 ], [ 2.80377569, 0.10766053, 6.63170339 ], [ 9.76772191, 4.54211869, 0.35978689 ], [ 1.97348591, 3.79391604, 4.85684275 ], [ 2.10200936, 3.96619524, 10.54509963 ], [ 4.16072284, 2.18537367, 10.58510484 ], [ 8.61239886, 0.47555802, 1.15196973 ], [ 5.6312127, 3.83454381, 0.78690576 ], [ 8.62645679, 9.30840457, 1.49783668 ], [ 11.1776918, 9.60957621, 11.00311826 ], [ 3.08627454, 5.32505968, 2.24957971 ], [ 2.39168389, 8.67566771, 10.93023039 ], [ 6.71827135, 4.38617365, 5.537645 ], [ 10.04994477, 7.41422008, 3.49553339 ], [ 8.4180037, 10.4806687, 4.14407168 ], [ 0.99415781, 0.75657712, 10.06939908 ], [ 3.20621041, 10.85663419, 10.16115711 ], [ 9.93700783, 6.21824127, 8.98477503 ], [ 10.01041313, 4.50956742, 6.11568312 ], [ 8.53391871, 6.69559662, 1.30862241 ], [ 6.13319271, 9.78558385, 1.04203411 ], [ 6.33614621, 5.65226085, 2.80534642 ], [ 5.48479139, 8.16786828, 3.88578986 ], [ 2.02247999, 9.02755712, 5.30230688 ], [ 9.60622777, 0.75722075, 10.0630943 ], [ 6.65723464, 6.19722745, 11.1303592 ], [ 4.46627109, 8.90291336, 6.50530661 ], [ 0.09773777, 10.74209265, 8.18301396 ], [ 4.8307048, 4.38928396, 9.59907531 ], [ 1.94734354, 1.2956937, 3.95801938 ], [ 1.59476417, 2.65449367, 7.81879269 ], [ 0.32502216, 6.34895778, 0.49327461 ], [ 3.4852874, 11.22317338, 1.27665269 ], [ 5.89142462, 0.76204759, 2.71634725 ], [ 4.38636127, 1.80284485, 4.96245479 ], [ 6.77606113, 6.84426231, 8.36310602 ], [ 6.6570826, 0.78555414, 9.85815234 ], [ 3.77062407, 6.4549403, 5.0566847 ], [ 0.29232837, 1.09809715, 6.24392514 ], [ 1.79827984, 7.38363811, 3.05316041 ], [ 8.77773587, 4.5272567, 2.93599156 ], [ 10.60542881, 3.10010067, 9.69553465 ], [ 2.95894409, 2.47758919, 1.65097607 ], [ 7.75232901, 3.11054912, 11.25606397 ], [ 11.22316907, 2.21414302, 1.3522558 ], [ 4.00828803, 10.53450276, 4.09539483 ], [ 8.04062541, 2.00472205, 5.24907906 ], [ 5.29596754, 8.27098158, 10.46081049 ], [ 6.56957961, 2.71067193, 8.22078442 ], [ 3.95088765, 3.25273556, 7.10122276 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_2043" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1010298581403197201473939
10102985814031972014739398504674599523090310138647244213031059345651074730948425845944092864936113857338117466681877793795354900099745122114810513134874593
2025-04-16T20:18:09
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.882064
[ [ 0.52753945, -0.2833299, -0.92445582 ], [ -0.13746799, -0.68012363, -0.99887858 ], [ 0.26377435, -0.51812779, -0.38069326 ], [ -0.0375612, -0.35954102, 0.0813635 ], [ -0.67395144, -0.60207478, 0.34317967 ], [ 0.56291443, -0.04876533, -0.24624757 ], [ 0.06698835, 0.13494212, -0.76886433 ], [ -0.54958449, 0.32993982, 0.62742439 ], [ -0.1189178, -0.18773416, 1.14725119 ], [ 0.64984454, 0.47447748, -0.02057288 ], [ -0.82265155, -0.78366169, 0.13702324 ], [ -0.24275652, 0.25015815, -0.22202547 ], [ 0.11845965, -1.65356133, 0.5258702 ], [ -0.5516148, 0.2159214, 0.41077312 ], [ -0.43799058, -0.61200628, -0.12673976 ], [ 0.41651258, 1.43630833, 0.05925684 ], [ -0.39172198, -0.05132442, -0.95125619 ], [ 0.15395919, 0.48429047, -0.46193135 ], [ 1.4435481, 0.78669647, 0.46249169 ], [ -1.2802583, -0.66072268, -0.3933936 ], [ -0.04539972, 1.2245629, -0.14090893 ], [ -0.5454092, 0.46085447, 0.22535363 ], [ -0.48668083, -0.03179184, 0.16217927 ], [ 1.93119087, 0.92997264, -1.06230321 ], [ -0.88493059, 0.93548772, 0.27516403 ], [ 0.37964056, 0.03868692, 0.30456761 ], [ 0.1746667, 0.35995423, -0.11741038 ], [ 0.41534171, 0.51838527, 0.14243771 ], [ 0.15438879, -0.161414, -0.22305716 ], [ 0.61081785, 2.07176957, 0.46328557 ], [ -0.59916434, 1.40727063, 0.68663365 ], [ -0.5028338, 0.18050866, 0.94140781 ], [ -0.17344424, -0.4091834, 0.96430673 ], [ 0.79049965, 0.40481716, 0.51909773 ], [ 0.69810268, 0.59707903, 0.3510843 ], [ -0.1484954, -0.20384677, -0.39735298 ], [ -0.08144377, 0.50470032, -0.24802184 ], [ 0.16283024, 0.15711151, 0.50352313 ], [ 0.32511995, 0.1740618, 0.33974322 ], [ 0.40900098, -0.59242415, 0.35244138 ], [ -0.44402154, 0.17155579, -0.48636181 ], [ -0.98215016, 0.26046116, -0.26953598 ], [ -0.18076759, -0.85355893, -0.67262685 ], [ -0.26870397, -0.92300797, -0.54362751 ], [ -0.33539251, -0.11995862, -0.11084819 ], [ 0.75033165, -0.79278977, 0.35019544 ], [ 1.11712387, -0.01788086, -0.42578818 ], [ 0.69269557, -0.96148026, -0.08966993 ], [ 0.4149397, 0.36366533, -0.09624917 ], [ -0.0487113, 0.64109013, 0.48127643 ], [ -0.32384223, 0.25199833, -0.23311362 ], [ 0.03141109, -0.34183243, 0.21203215 ], [ -0.39248985, -0.94143055, 0.15472702 ], [ -0.73616152, 0.09617282, -0.10643726 ], [ -0.0876339, -0.92615631, 0.64183391 ], [ -0.52563282, -0.56228067, -0.22701743 ], [ 0.22373696, -0.35082194, 0.4317002 ], [ -0.01004179, 0.84802059, -0.37483488 ], [ 0.6500568, -0.38804093, -0.10169114 ], [ -0.15136915, 0.73309722, 0.93688046 ], [ -0.34541619, -0.47539108, -0.07099845 ], [ -0.36158121, -0.00960077, -0.50805447 ], [ -0.20095836, 0.08969176, 0.07876809 ], [ 0.17983307, -0.49071941, 0.01852673 ], [ -0.59857326, -0.66794983, -0.76223971 ], [ -0.58839674, 0.20261266, -0.55899798 ], [ -0.27358093, -0.88153689, -0.01421603 ], [ -0.2214245, -0.60729694, 0.35144321 ], [ 0.88900993, -1.21548035, 0.3105878 ], [ -0.6087788, 0.30182654, 0.24753048 ], [ 0.10785566, 0.21271352, -0.06981211 ], [ 0.03233697, -0.56334928, -0.15722216 ], [ 0.77157872, 0.53602025, 0.26566562 ], [ -0.41580126, 0.83662879, 0.38059064 ], [ 0.27380519, 0.09112566, 0.27834461 ], [ -0.34574415, -0.62414041, 0.06846483 ], [ -0.69261227, -0.71002216, -0.05832195 ], [ 0.08233063, 0.10547231, -0.82422465 ], [ 0.45968015, -0.1687581, 0.02546889 ], [ -0.68649365, 0.61035772, 0.65165157 ], [ 0.45441952, -0.72265063, -0.53130162 ], [ -0.39153823, -0.07320684, -0.08482736 ], [ 0.11879837, 0.13390249, -0.31771794 ], [ -0.63595613, -0.18951667, -0.46379748 ], [ 0.16000461, 0.23755531, 0.96671072 ], [ -0.20838574, -0.24970305, 0.49961263 ], [ 0.12622753, -0.05918495, 0.37739645 ], [ 0.53135085, 0.33502144, -0.66050541 ], [ 0.42938023, 0.67415219, -0.56106972 ], [ 0.19709763, -0.35712917, 0.1290185 ], [ 0.61021056, 0.13042845, 0.4018902 ], [ 0.17662701, 0.03036004, -0.30091927 ], [ 0.40645267, 0.58311969, -0.10976863 ], [ -0.53104143, 0.20950116, -0.22324463 ], [ -0.1054416, -0.01253666, 0.0387965 ], [ 0.19014044, 0.32530753, -0.55373165 ] ]
[ [ 0.04835119867828245, 0.0024719296166127156, -0.002133332415182375 ], [ 0.0024719296166127156, 0.04199142817126295, 0.005937745512258071 ], [ -0.002133332415182375, 0.005937745512258071, 0.033398937929378134 ] ]
true
null
null
null
null
null
2.392245
0.849439
null
CO_9908532010301029395104009
9908532010301029395104009018299454071283540168357905109406325210234770442062586126643204923908703513673875974642476079350592281305150213943021413334232299
12308135571725032773281390028880322321501362572925677156855219562804545756347860317991398663456703939671275194210509210144473906349659213505395935371063446
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.31546413, 1.59524182, 8.3309753 ], [ 1.10495323, 10.36773834, 6.37258828 ], [ 1.91255683, 5.6441958, 3.97348342 ], [ 2.19007656, 7.33230516, 0.8216544 ], [ 11.30855095, 5.12023057, 10.1909817 ], [ 9.23145675, 8.40734372, 4.86239842 ], [ 7.82837941, 0.39182403, 8.31784027 ], [ 5.92357471, 2.56736569, 6.41525163 ], [ 9.6057304, 2.41704905, 11.26245225 ], [ 9.7476021, 0.57257467, 5.20858102 ], [ 1.32454689, 10.00400604, 9.65235252 ], [ 5.88316651, 6.41046342, 4.50247603 ], [ 4.47242371, 10.80860709, 6.02862503 ], [ 5.88343559, 2.50435129, 10.34218612 ], [ 5.16806779, 6.55246213, 9.86530798 ], [ 10.81650288, 5.9076951, 6.95701117 ], [ 7.35474073, 4.73262997, 1.32453058 ], [ 4.14985587, 0.89925254, 3.11927696 ], [ 8.44317955, 7.72342891, 8.63039449 ], [ 10.31638692, 5.83187752, 2.08813213 ], [ 2.43206955, 2.13089156, 5.91523956 ], [ 4.74901477, 10.20601828, 0.06731045 ], [ 0.78758678, 2.55031505, 2.89737535 ], [ 9.14287915, 10.33637281, 11.07269009 ], [ 2.93862647, 7.61900398, 6.67066118 ], [ 2.32551591, 1.28663289, 0.0650391 ], [ 2.86820878, 4.31255729, 8.5687189 ], [ 3.51199398, 4.21205681, 0.56993001 ], [ 7.18185325, 8.03780922, 0.84826831 ], [ 7.63347318, 10.98884337, 2.38852204 ], [ 3.55741778, 8.47965016, 3.42464031 ], [ 8.1966024, 4.04635056, 4.58982279 ], [ 0.91763394, 5.30619801, 8.25751143 ], [ 7.42840977, 7.52370943, 4.89332696 ], [ 6.11778056, 0.2096598, 6.84927609 ], [ 10.59705389, 10.00794057, 5.50410941 ], [ 3.51661304, 8.78878977, 1.41781482 ], [ 0.3297092, 4.59799729, 2.98131814 ], [ 10.42130967, 1.67328555, 3.72978568 ], [ 3.53225258, 6.34335181, 8.13905281 ], [ 9.61401728, 7.60861184, 6.7528428 ], [ 8.50554975, 9.83440844, 8.58414352 ], [ 1.15022339, 6.58427539, 5.88881758 ], [ 8.38731942, 8.43081221, 10.6212631 ], [ 9.36159738, 1.08569605, 7.22772388 ], [ 1.72938914, 8.98733245, 7.74883815 ], [ 3.48283342, 6.22788827, 11.15594133 ], [ 2.78044973, 0.28407728, 6.75995277 ], [ 9.85291469, 4.48925761, 0.2932132 ], [ 2.04014117, 3.73104213, 4.65941376 ], [ 1.8794895, 4.19823974, 10.44773188 ], [ 3.76126722, 2.3645776, 10.61069716 ], [ 8.76853752, 0.74351766, 1.08020575 ], [ 5.48548159, 3.73781006, 0.92610459 ], [ 8.69881308, 9.47929306, 1.50005807 ], [ 11.05854435, 10.30693762, 10.94887996 ], [ 2.88032403, 5.33641019, 2.15524012 ], [ 1.53710547, 8.20923383, 10.54592238 ], [ 6.3334764, 4.49327167, 5.6744329 ], [ 10.14854506, 7.16640563, 3.61132661 ], [ 8.49905757, 10.52881204, 4.22098823 ], [ 1.08816759, 1.00798711, 9.88853401 ], [ 3.07510428, 10.73101473, 10.31504561 ], [ 9.95844606, 6.33659271, 8.97761158 ], [ 9.64567171, 4.74909532, 5.88913628 ], [ 8.43683454, 6.56369855, 1.62195781 ], [ 6.28004885, 9.89637825, 1.38690678 ], [ 6.68517105, 5.17838685, 3.21234151 ], [ 5.36463754, 7.8093222, 3.11681742 ], [ 2.37355502, 9.14362066, 5.14391228 ], [ 8.94560345, 0.83457122, 9.91759861 ], [ 6.43082161, 6.2189914, 0.14260733 ], [ 4.47877347, 8.88932708, 6.59617119 ], [ 0.19596702, 10.83033966, 8.11403501 ], [ 4.7212841, 4.46228648, 9.67517613 ], [ 2.22358858, 1.3605138, 3.8846909 ], [ 1.52244775, 2.84163656, 7.69334578 ], [ 0.33757519, 6.25727452, 0.66151652 ], [ 3.50120326, 0.16894389, 1.36593012 ], [ 6.09781789, 0.89958268, 2.61345192 ], [ 4.47024651, 1.7226152, 5.18788623 ], [ 6.75331966, 6.85323463, 8.61029451 ], [ 5.85965747, 0.47596034, 10.59801554 ], [ 3.78859659, 6.63634159, 4.92078821 ], [ 0.41760556, 1.05377628, 5.9706771 ], [ 1.83620143, 7.49467994, 2.91063228 ], [ 8.8967349, 4.15664193, 2.68806314 ], [ 10.53074758, 3.07507007, 9.57710436 ], [ 2.52815502, 2.61415798, 1.66265491 ], [ 7.6431476, 3.19580445, 11.16133374 ], [ 0.01719078, 2.06036907, 1.02744731 ], [ 4.3156276, 10.46366372, 4.02340256 ], [ 7.69074372, 2.21718478, 5.22616165 ], [ 5.52014152, 8.45921369, 10.68440643 ], [ 6.64822187, 2.28155533, 8.39620032 ], [ 3.98473378, 3.12541485, 7.25482632 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_26" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1010458904665744561407509
10104589046657445614075095798688785342974513171788210497110309463946717028759425711809752287775965524943544760425537487874349781892717902111105429445130852
2025-04-16T17:11:24
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.399679
[ [ 0.42574878, -0.32911788, -1.3599453 ], [ 0.20337401, -0.13671526, 0.87806805 ], [ 0.0034977, 0.64519015, -0.55288813 ], [ -0.10121175, 0.10162272, 0.84711578 ], [ -0.40143673, 0.55805912, 0.46349056 ], [ -0.21390045, -0.41380848, 0.41993135 ], [ -0.09666903, -0.60093203, -0.42438009 ], [ -0.74405624, -0.97070309, -0.67031238 ], [ -0.18852712, 0.21176905, -0.53674747 ], [ 1.82229727, 0.24605325, 0.2518758 ], [ -1.25542612, -1.06921525, -0.84562947 ], [ -0.47100992, 1.18462583, -1.59621613 ], [ 0.49347114, -0.02080332, 0.56642944 ], [ 0.58745041, 1.68272731, -0.26563078 ], [ -0.18489203, 0.34703536, -0.8543745 ], [ 0.17550867, 1.85169812, 0.96031711 ], [ -0.77393027, 0.25235714, -0.68959865 ], [ 0.73656877, 0.62962709, 0.71185311 ], [ -0.41878171, -0.17179061, -0.0281414 ], [ -0.60370332, -0.83867839, 0.43704033 ], [ -1.2470764, -0.15292267, 0.18545006 ], [ 1.0445978, -0.04958463, 0.45961492 ], [ -0.06274084, 0.81288518, 0.26005784 ], [ 1.1314973, 0.91272749, -0.15702234 ], [ -0.18961562, -0.25412817, -0.86614618 ], [ -1.87569439, -0.57429891, -0.07120431 ], [ -0.11744664, -0.11296085, -0.79773667 ], [ -0.72898187, 1.82187224, 0.77672579 ], [ 0.2268126, 0.77062359, 0.55715081 ], [ -0.50457208, -0.42633316, -0.08790505 ], [ 1.19623221, -1.3284887, 0.25340536 ], [ 0.49552756, -0.54181586, 0.33696719 ], [ 0.0587066, 0.29065005, -0.04157238 ], [ 0.20888163, 0.24798767, 0.21894932 ], [ 0.21848922, 0.37379645, 0.28151349 ], [ -0.87072946, -0.59665739, -0.55486999 ], [ -0.42819182, -0.61894057, -0.27658624 ], [ -0.22125976, 0.68180611, -0.15623642 ], [ -0.68604465, -0.41374108, -0.01570814 ], [ -0.1547472, 0.88637349, -0.63444988 ], [ 0.12324618, -0.04943242, -0.46945438 ], [ 0.48870007, 0.72971465, 0.55587968 ], [ 0.60495258, -0.67874774, 0.41982132 ], [ -0.27318763, -0.62238979, -0.38709546 ], [ -1.0286448, -0.67688817, 0.80029601 ], [ 0.12021395, 0.15366683, 0.06697905 ], [ 1.86550952, -1.52734359, -1.02545684 ], [ -0.35723374, 0.40553836, 0.05727717 ], [ -0.22871632, 0.68968312, 0.38516349 ], [ 0.02948289, -0.70635051, -0.00992469 ], [ 0.19201433, -0.1502951, -0.25372028 ], [ 0.11210532, 0.42928769, -0.00816502 ], [ -0.43367064, 0.13280366, 0.04132114 ], [ -0.55000049, -0.0046558, 0.4494051 ], [ 0.15874162, 0.1454017, -0.79310539 ], [ -0.61775816, -0.20379279, -0.16113978 ], [ 0.53026907, -0.44365807, -0.56863352 ], [ -0.47090534, 1.12460256, -0.55111092 ], [ 0.94191389, -0.17326031, -0.59040374 ], [ 0.47150746, -0.65226758, -0.15022133 ], [ -0.27769014, -0.34865685, -0.1390729 ], [ 0.02437549, 0.12424531, 0.6177319 ], [ 1.40774902, -0.32992929, 0.3443057 ], [ 0.38115522, -0.21252542, -0.3303124 ], [ -0.59101866, -0.82808243, -0.83329027 ], [ -0.13870708, -0.14682444, -0.34340531 ], [ -0.42646201, -0.36052601, -0.72463403 ], [ -0.21077215, -0.48643366, 0.60213324 ], [ -0.49373902, -0.47968128, 0.58107517 ], [ -0.50651953, -0.0158853, 0.88271604 ], [ -0.46913318, -0.54438958, 0.05401741 ], [ 0.76499091, -0.97775326, 0.99132798 ], [ -0.61116319, -0.14409392, 0.58707695 ], [ 0.52798561, -0.26204909, 0.42653759 ], [ 0.10293143, 0.63610894, 0.72618966 ], [ -0.55563866, 0.77724777, -0.2981483 ], [ -0.28352605, -0.14659036, 1.00616091 ], [ -0.50548759, -0.1012, -0.51053813 ], [ 0.08189949, -0.09036839, -0.67972634 ], [ -0.0523325, 0.09185058, 0.54297249 ], [ 0.78194392, -0.00942987, 0.38397747 ], [ -0.37836167, 0.27445459, 0.21970539 ], [ 0.67409741, -1.11860378, -0.46814801 ], [ 0.78447823, 0.70583721, 0.86391723 ], [ 0.2600786, 0.31549495, 0.25723367 ], [ -0.08241369, 0.51062752, -0.22872265 ], [ 0.62199936, -0.50093514, 0.54038663 ], [ 0.06337314, 0.09978254, -0.05724058 ], [ 0.95159166, -0.78877858, 0.1507774 ], [ 0.93410068, 0.07232606, 0.44586595 ], [ -0.17645021, -0.49904242, -0.55753795 ], [ -0.01124514, 1.00528823, 0.03820873 ], [ -0.65979085, 1.39628274, -0.20894241 ], [ -0.81650367, -0.16090571, -0.5116399 ], [ 0.64360126, -0.47700495, 0.64137417 ], [ 0.03902461, 0.21040398, -0.36918913 ] ]
[ [ 0.051618548833090055, -0.004372531217252425, -0.004322016206017528 ], [ -0.004372531217252425, 0.042141372295325906, 0.003640336829461243 ], [ -0.004322016206017528, 0.003640336829461243, 0.03763417355939988 ] ]
true
null
null
null
null
null
2.620013
0.969934
null
CO_1078977933836274565512236
10789779338362745655122365219129462634305089651222175169101287483809666511108883618751308467443435940365189307572880016366853891483981338382368150077554301
10458614315800248979553396846233668600001458376727793202365967590337912551879772888231254976521157862494044521143691527886218679316531013783484023110898840
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.25638369, 1.46406023, 8.39760257 ], [ 1.0458584, 10.37366482, 6.30603736 ], [ 1.99541607, 5.56087635, 4.00806404 ], [ 2.19687905, 7.15704958, 0.82961896 ], [ 11.22320884, 4.95663525, 10.12654658 ], [ 9.13178717, 8.59677563, 4.76638489 ], [ 7.58788227, 0.43160503, 8.37914492 ], [ 5.89336651, 2.66825591, 6.41032486 ], [ 9.69708997, 2.33199947, 0.09326045 ], [ 9.56808411, 0.75335114, 5.33742305 ], [ 1.43713374, 9.94688947, 9.7155704 ], [ 5.7804417, 6.39442406, 4.49592811 ], [ 4.60881089, 10.50449565, 5.94711492 ], [ 5.94414589, 2.52986238, 10.27880838 ], [ 5.18682057, 6.39312128, 9.75963929 ], [ 10.85149556, 5.95221401, 6.95295655 ], [ 7.31779687, 4.85620626, 1.28205246 ], [ 4.08813939, 1.0326648, 3.06062602 ], [ 8.4527793, 7.89918865, 8.43522801 ], [ 10.33176135, 5.99557605, 2.05987691 ], [ 2.62260405, 2.10162687, 5.90552504 ], [ 4.49459768, 9.95116898, 0.14316259 ], [ 0.76182236, 2.56986646, 3.13128356 ], [ 9.50295007, 10.32473397, 0.02778788 ], [ 2.94465628, 7.52122474, 6.74122933 ], [ 2.44008328, 1.28093514, 0.10525074 ], [ 2.80511553, 4.20629879, 8.58213241 ], [ 3.5996071, 4.15131761, 0.54423708 ], [ 7.26076006, 8.09872052, 0.53775363 ], [ 7.53265354, 11.12860278, 2.3944568 ], [ 3.21530601, 8.92365856, 3.3298046 ], [ 8.45055814, 3.89384472, 4.74967324 ], [ 0.86177687, 5.09645063, 8.25895334 ], [ 7.40043111, 7.53276253, 4.79290873 ], [ 6.05290313, 0.37116493, 6.78305724 ], [ 10.59117306, 10.13445835, 5.43258856 ], [ 3.39097002, 8.87133926, 1.30273592 ], [ 0.21673329, 4.62810614, 3.07508831 ], [ 10.37960026, 2.24341756, 4.20778636 ], [ 3.5331228, 6.14437826, 8.20731053 ], [ 9.56055087, 7.67324851, 6.68452402 ], [ 7.81557158, 9.79237807, 7.95215329 ], [ 1.0230008, 6.64748137, 5.77360681 ], [ 8.52964917, 8.79264114, 10.42603635 ], [ 9.38861745, 1.21135471, 7.29752072 ], [ 1.85950994, 8.87556122, 7.74329867 ], [ 3.65568339, 6.26670683, 11.25766892 ], [ 2.99570305, 0.07637908, 6.58053777 ], [ 10.00038455, 4.35150761, 0.39656896 ], [ 1.94737832, 3.66798831, 4.73926455 ], [ 1.9247787, 4.18239729, 10.47531854 ], [ 3.95014942, 2.17878791, 10.71314995 ], [ 8.95388762, 0.62826655, 1.23653225 ], [ 5.55498771, 3.80897494, 0.74556275 ], [ 8.58863761, 9.40259087, 1.6630689 ], [ 0.09320017, 10.08033028, 11.25061333 ], [ 2.79626749, 5.27569988, 2.13511929 ], [ 1.96067932, 8.15037783, 10.47089639 ], [ 6.52169412, 4.43678967, 5.48841005 ], [ 10.03323923, 7.50885933, 3.47079044 ], [ 8.39060035, 10.69379262, 4.21920292 ], [ 1.10515648, 0.96634818, 9.9431949 ], [ 3.0848682, 10.8574796, 10.28582636 ], [ 9.9830884, 6.3355641, 8.98862357 ], [ 9.69231491, 4.73181923, 6.04578013 ], [ 8.53430777, 6.6261834, 1.27807409 ], [ 6.19825968, 9.90719503, 1.37205034 ], [ 6.22555563, 5.73717391, 2.70158654 ], [ 4.85792835, 7.948358, 3.52894118 ], [ 2.38139688, 9.20853854, 5.12033922 ], [ 9.40507181, 0.66720203, 9.97218496 ], [ 6.55968494, 6.23545301, 11.1505445 ], [ 4.65569416, 8.60007978, 6.47481493 ], [ 0.16074639, 10.71449568, 8.17322263 ], [ 4.71634974, 4.31193484, 9.58475385 ], [ 2.15567291, 1.11111956, 3.93998183 ], [ 1.64048706, 2.6841464, 7.64583451 ], [ 0.34321153, 6.32412647, 0.58751166 ], [ 3.38624763, 0.07294441, 1.45603053 ], [ 6.00980053, 1.09249548, 2.37226062 ], [ 4.48314963, 1.93441335, 4.91094487 ], [ 6.83355282, 6.84523846, 8.50145762 ], [ 6.31578939, 0.62288921, 10.02440818 ], [ 3.64261725, 6.05593174, 5.05302163 ], [ 0.44336782, 0.99289445, 6.16699024 ], [ 1.82738534, 7.44650964, 2.93866952 ], [ 8.60368281, 4.50675033, 2.85369381 ], [ 10.60363285, 3.05040665, 9.63637366 ], [ 2.54974291, 2.70325516, 1.65240937 ], [ 7.70241236, 3.01879947, 11.20219649 ], [ 11.32157155, 2.08579009, 1.36940738 ], [ 4.45250591, 10.55338119, 3.94015302 ], [ 7.8927256, 2.01130078, 5.27195286 ], [ 5.55486727, 8.46146725, 10.63330585 ], [ 6.62050798, 2.57251542, 8.25104565 ], [ 4.05670589, 3.14141479, 7.16333827 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_1223" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
PO_1011669212677627824208322
1011669212677627824208322249231589129896762514730412777555536032038693153568796695853686395713849416745411153310379961765553685340322656512929402801515411
2025-04-16T20:36:03
DS_u40eq96ge40x_0
1
VASP 5.4.4
DFT-PBE
-952.422528
[ [ 0.9677088, 0.0091061, 0.46172736 ], [ -0.04358812, -0.70347043, 0.67162725 ], [ -0.17807068, -1.51636234, -0.25468623 ], [ -0.54002232, -0.8621716, -1.50737902 ], [ 0.29290897, -1.02520565, 1.76034236 ], [ 1.92292149, -2.20202026, 0.68836213 ], [ -0.13066308, 0.34917762, -0.1423108 ], [ 0.54915382, -0.54169516, 0.77101399 ], [ -0.55830326, -0.23529116, -0.25322166 ], [ -0.06351842, 0.6969889, -0.01494908 ], [ -0.76659126, -0.85927406, 1.44415565 ], [ -0.20898434, -1.49242483, 0.20041388 ], [ -0.1843577, 0.30047003, -1.2655012 ], [ -0.54705126, 0.44490898, -0.12909971 ], [ -1.93629913, -0.13773463, 0.9157255 ], [ -0.12061997, 0.56432737, -0.7866743 ], [ -0.18107318, 0.3476688, 0.64371611 ], [ 0.03230744, -0.45849623, 0.47136729 ], [ 0.41292091, 0.91969765, -0.50318348 ], [ -0.32894128, -0.01973756, 0.40667809 ], [ 0.53731036, 0.44818286, 1.42088818 ], [ 0.3157249, -1.22984809, 0.68535637 ], [ -0.64407517, 0.9005797, 1.13689199 ], [ -1.0824224, 1.49759301, -0.59563698 ], [ 0.79123055, -0.89652005, 0.17300585 ], [ -1.61769296, 1.10119416, 0.42479892 ], [ 0.29698545, -1.30395011, 1.14255954 ], [ 1.88994595, 1.6453634, -0.46995688 ], [ 1.71292635, -1.14799594, 0.05247998 ], [ -0.8921536, 0.65933208, -0.19185919 ], [ 0.32012682, 0.19214743, -1.16728943 ], [ 0.76427958, -0.04336374, 0.63636162 ], [ -0.98528999, 0.7008825, -1.10290416 ], [ 0.80501966, -0.27637115, 0.13294071 ], [ -0.19061917, 0.27600705, -0.21928508 ], [ 0.71762294, 0.50970507, 0.5702095 ], [ -0.10454455, 0.74740536, 0.34598876 ], [ 0.71797445, -0.92235687, -0.13702427 ], [ 0.99085316, 0.09328004, -0.35634558 ], [ 0.63579533, 1.26683624, -0.27298902 ], [ 0.04853627, -1.32351129, -0.32951835 ], [ 0.03826888, 0.24997195, -0.40376128 ], [ -0.41552858, 0.12541964, 1.01153959 ], [ 0.36060408, -0.39652884, -0.29687281 ], [ -0.20211717, 0.13182438, 0.42249418 ], [ 0.2009665, -0.37189373, -1.05582844 ], [ -0.14629093, 0.63781928, 0.14380614 ], [ -0.12665746, -0.57469251, 0.57200886 ], [ -0.67357362, 0.20613743, -0.02463232 ], [ -0.38536404, 0.13004883, 0.03312125 ], [ -0.06862952, -0.55524613, -0.10861939 ], [ 0.6364796, -0.15304286, -0.00179075 ], [ 0.60977942, -0.00742128, -0.45717307 ], [ -0.44977362, -0.42695896, 0.22318465 ], [ -0.47381867, -0.26763454, 0.95413745 ], [ 0.71810332, -0.65206921, 0.63847819 ], [ -0.54593741, 0.02711086, 0.8690242 ], [ 1.2472292, 0.8877251, -0.16507536 ], [ 0.97978129, 0.13310626, -0.19675258 ], [ -0.55137819, 0.53368385, 0.08279866 ], [ -0.3110116, 0.93159256, -0.06217712 ], [ 0.21150132, 0.207611, -0.2725018 ], [ 0.83380787, 0.02933511, 0.05910026 ], [ -0.28647752, -0.15410213, -0.6779278 ], [ -0.45674351, 0.50597886, -0.16985564 ], [ 0.16081557, -0.61069, -0.56117488 ], [ -0.89257438, 1.42459123, 0.77237311 ], [ 0.09960418, 0.07285541, -0.44834398 ], [ -0.80282489, 1.01136869, -0.70025783 ], [ -0.07243173, 0.24963573, 0.02873546 ], [ -0.64767501, -0.41600274, 0.61535836 ], [ 0.53923679, 0.83882523, -0.48538734 ], [ 0.01936227, 0.16822072, 0.08590317 ], [ 0.16675312, 1.35435465, -2.52331142 ], [ 0.31044188, 0.0042171, -0.32244797 ], [ -0.28596733, 0.02758658, -0.07444881 ], [ -1.09198654, -0.45349965, -1.0486451 ], [ -0.37993439, 0.57902979, -0.8892257 ], [ 0.60856243, -0.20083833, -0.35702034 ], [ -0.58906763, -0.01715128, 0.16151341 ], [ -0.93681919, 0.01436861, -0.68985216 ], [ 0.22021705, -0.60123645, -0.58002023 ], [ 0.01743944, 0.545372, 0.37985426 ], [ -0.00557848, 0.33439044, -0.01238156 ], [ -0.43232223, -0.72531032, -0.65964351 ], [ 0.10370371, 1.02454942, 0.72180239 ], [ -0.02549554, -0.23104105, -0.03310678 ], [ 0.43107388, 1.04313213, 0.04740353 ], [ 0.12050894, -1.42770721, 1.17598268 ], [ 1.08364024, 0.52319843, 0.94972271 ], [ -0.51004852, -0.31670264, -0.6116418 ], [ 0.0389679, -0.96836877, 0.14883485 ], [ -0.55116104, 0.29153168, -0.6300357 ], [ -1.13102311, -0.35456203, -0.14314359 ], [ 0.3456063, -0.74716692, -0.25387705 ], [ -0.14957234, -0.15927961, -0.51165046 ] ]
[ [ 0.022199013640731315, -0.004925692347239124, -0.0009537300570751158 ], [ -0.004925692347239124, 0.022710435290106565, 0.007856692662082816 ], [ -0.0009537300570751158, 0.007856692662082816, 0.02057876208650267 ] ]
true
null
null
null
null
null
3.003392
1.081619
null
CO_9921587657187671132465102
992158765718767113246510226382159224049479390995131233124749587088076298865548067897367684138089849941855820365050413934580084722558886989404869950870808
2777457313942943280688812981250168811579159092956655049634086451940342465275907502072922496102595211475921411545084154094809086298930757324559426613525298
[ [ 11.32955118, 0, 0 ], [ 0, 11.32955118, 0 ], [ 0, 0, 11.32955118 ] ]
[ [ 11.2470333, 1.50442459, 8.59235518 ], [ 0.90332041, 10.39528535, 6.45704045 ], [ 1.86767085, 5.7706797, 4.12546448 ], [ 2.36238997, 6.97818338, 1.09493734 ], [ 10.95947377, 5.23635122, 10.26802832 ], [ 8.97268232, 8.70846846, 4.83934278 ], [ 7.60531868, 0.33130587, 7.91060669 ], [ 5.7580843, 2.75433886, 6.22840921 ], [ 9.74513033, 2.40298625, 0.1731987 ], [ 9.82607601, 0.89226741, 5.4673883 ], [ 1.42875916, 9.96839114, 9.68803981 ], [ 5.92856017, 6.62482397, 4.57967049 ], [ 4.44898876, 10.64585163, 6.08643395 ], [ 6.29644916, 2.53562867, 9.95960134 ], [ 5.31660942, 6.28880942, 9.5486673 ], [ 10.91024959, 6.01032633, 7.21634437 ], [ 7.21697871, 4.85775387, 1.29951776 ], [ 4.04536535, 0.99809075, 2.8918148 ], [ 8.39196533, 7.90134308, 8.28383349 ], [ 10.11492847, 6.05007323, 2.15733983 ], [ 2.47891871, 2.17281418, 5.82418736 ], [ 4.12949293, 9.47620836, 0.17664594 ], [ 0.70807372, 2.82025011, 3.17048528 ], [ 9.42370235, 10.36282505, 10.95814935 ], [ 2.76174136, 7.63352733, 6.87173364 ], [ 2.97044189, 1.11680224, 11.04009248 ], [ 2.9090662, 4.23901966, 8.59519516 ], [ 3.59553186, 4.07976084, 0.65122521 ], [ 7.12037525, 8.10540416, 0.2982416 ], [ 7.50934616, 10.82303946, 2.15799411 ], [ 3.45879925, 8.56251008, 3.82361419 ], [ 8.57634686, 3.87453837, 4.85366538 ], [ 1.02589505, 5.25588053, 8.81152501 ], [ 7.48360225, 7.52329023, 5.39803105 ], [ 5.93497723, 0.37682846, 6.80449853 ], [ 10.44997252, 10.26528294, 5.33761577 ], [ 3.85407494, 8.18504071, 1.79523944 ], [ 0.09448778, 4.99099823, 3.36526927 ], [ 10.25473649, 2.4277616, 4.23422341 ], [ 3.52980415, 6.1421647, 8.10716296 ], [ 9.94636253, 7.82857247, 6.86185631 ], [ 8.00766367, 9.73834665, 7.5889562 ], [ 1.20713558, 6.35517385, 5.99686173 ], [ 8.26668519, 8.83777807, 10.08113207 ], [ 9.48508733, 1.065143, 7.42820856 ], [ 1.69592358, 8.83304175, 8.03728739 ], [ 3.54957863, 5.94681956, 11.05499537 ], [ 2.72490015, 0.16892089, 6.54103922 ], [ 9.82790448, 4.52400376, 0.54129582 ], [ 2.09714422, 3.79065517, 4.67653283 ], [ 2.49063744, 3.40615569, 10.44179961 ], [ 4.59154613, 1.66829658, 10.29082858 ], [ 8.7801741, 0.68666608, 1.16831952 ], [ 5.56530156, 3.82195135, 0.90184576 ], [ 8.64272716, 9.40629132, 1.14279574 ], [ 11.11585885, 9.64473317, 10.76864493 ], [ 2.79334911, 5.14854754, 2.14719138 ], [ 2.17137386, 8.49080671, 11.08194259 ], [ 6.55825028, 4.37578174, 5.36380436 ], [ 9.95516876, 7.46923275, 3.63635994 ], [ 8.18005265, 10.22833478, 3.91983222 ], [ 1.25220374, 0.74201355, 10.03377455 ], [ 3.31812315, 10.61390116, 10.05211449 ], [ 9.8896417, 6.4065511, 9.10148278 ], [ 9.87772403, 4.64225006, 6.25699423 ], [ 8.31850021, 6.78812415, 1.4222262 ], [ 6.1296307, 9.56819877, 1.13150278 ], [ 6.2033965, 5.76638897, 2.88826299 ], [ 5.40959762, 8.39433593, 4.1091463 ], [ 2.03508615, 9.00638819, 5.37541557 ], [ 9.97948991, 0.87560153, 10.11009585 ], [ 6.50527806, 6.03527661, 11.15927335 ], [ 4.36347376, 8.82420085, 6.7775342 ], [ 0.05661218, 10.62620018, 8.34680676 ], [ 4.96299713, 4.26853892, 9.51028618 ], [ 1.96879842, 1.39396328, 3.89458681 ], [ 1.78437338, 2.70272471, 7.88016385 ], [ 0.39378642, 6.19055944, 0.72902252 ], [ 3.39860217, 11.12380925, 1.31603659 ], [ 5.97749477, 0.78804064, 2.49973778 ], [ 4.49488489, 1.71994143, 4.99041193 ], [ 6.74703901, 6.91137098, 8.36821655 ], [ 7.11745585, 0.4985629, 9.73181097 ], [ 3.66819904, 6.66608234, 4.92050452 ], [ 0.42031377, 1.18982221, 6.33776464 ], [ 1.75671421, 7.40662883, 3.00757982 ], [ 8.66185971, 4.59102304, 2.99686591 ], [ 10.61489725, 3.19197438, 9.7233768 ], [ 3.09569483, 2.33801988, 1.48710601 ], [ 7.78518425, 3.04948567, 11.13288626 ], [ 0.047342, 2.39229682, 1.44183652 ], [ 3.91090419, 10.62268689, 4.08492417 ], [ 8.04235815, 2.01142223, 5.50959847 ], [ 5.42582221, 8.28591337, 10.41195723 ], [ 6.71253078, 2.65954869, 8.01709552 ], [ 4.02098755, 3.38553013, 6.9692873 ] ]
[ 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 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
3
[ 1, 1, 1 ]
[ "a-Hfo2-300K-NVT_3872" ]
null
data/MD/4383/MD_6529784043051835752574383.json
null
null
null
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}