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_1000663880452788941197876 | 10006638804527889411978765165525528561048446992024576247110583810721666220155172938721369283003554261150751211704649141128170464601417452151704243592838895 | 2025-04-16T19:57:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -12.750879 | [
[
0,
0,
-0.00198615
],
[
0,
0,
-0.00144455
],
[
0,
0,
0.0034307
]
] | [
[
0.00014476126226594855,
0,
0
],
[
0,
0.00014476126226594855,
0
],
[
0,
0,
-0.000071280274919363
]
] | false | null | null | null | null | null | 0.003431 | 0.002287 | null | CO_7945937016932817833506547 | 7945937016932817833506547092771245184268544701804613540770039979352685465535199122388218536214952987298262335823017120671351894869512092129145186781954159 | 9511469333006208230661909498125876106747080021589134819868469583651926999203898084882802162174412347748239690487183817847060749644261450417979252318627477 | [
[
3.71016565,
0,
0
],
[
0,
3.71016565,
0
],
[
-1.85508282,
-1.85508282,
4.48300992
]
] | [
[
1.855082807663254,
1.855082807663254,
1.0885488230697793
],
[
1.8550828294431563,
1.8550828294431563,
3.9837427538020993
],
[
-1.5708077139208153e-8,
-1.5708077139208153e-8,
2.5488163211082817
]
] | [
true,
true,
true
] | AuBiPd | AuBiPd | ABC | [
"Au",
"Bi",
"Pd"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
79,
83,
46
] | 3 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001837819_0_0__id_315983",
"alexandria_3d__file_alex_go_aae_002__id_agm001837819__trajectory_1__frame_8"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000667370169923427334400 | 10006673701699234273344008097994487792558098133441584787589626282829724281687843267188665455725399054691144040781501689263097613414647211371414947961034497 | 2025-04-16T19:00:21 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -110.503381 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0075954,
-0.00339901,
0.0021274
],
[
0.00085407,
0.00827732,
0.0021274
],
[
0.00674133,
0.0048783... | [
[
-0.0310196961713149,
0,
0
],
[
0,
-0.0310196961713149,
0
],
[
0,
0,
-0.031013762836702107
]
] | false | null | null | null | null | null | 0.008589 | 0.005726 | null | CO_1171056810536157918589525 | 11710568105361579185895257020475725970768777717031442719208109706922487598802543959507655253437218082640408587280652595569581559323793498514514920571643313 | 850377769073461680422865104580285610128380707458542040604098059794651377590288356182972418475500819106318271611959162240382574231841286791361778378266536 | [
[
5.43110626,
0,
0
],
[
-2.71555313,
4.70347599,
0
],
[
0,
0,
9.21648123
]
] | [
[
0,
0,
0
],
[
0,
0,
4.608240615
],
[
-2.7155531546251946e-8,
3.1356506756782534,
2.3041203075
],
[
2.7155531571555316,
1.5678253143217467,
6.9123609225
],
[
2.7155531571555316,
1.5678253143217467,
2.3041203075
],
[
-2.7155531546251... | [
true,
true,
true
] | Ca2In2Ir2O12 | CaInIrO6 | A6BCD | [
"Ca",
"In",
"Ir",
"O"
] | [
0.1111111111111111,
0.1111111111111111,
0.1111111111111111,
0.6666666666666666
] | [
20,
20,
49,
49,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005080163_2_22__id_100092",
"alexandria_3d__file_alex_go_aab_064__id_agm005080163__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000611568620882482396027 | 10006115686208824823960279959812724710941431300108131007381254808751929185557066360819108500887073937233003177252716028684011871679794933593439166573858763 | 2025-04-16T15:42:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.144786 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.00005258839687595072,
0,
0
],
[
0,
-0.00005258839687595072,
0
],
[
0,
0,
-0.00005258839687595072
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1934747828794269679171937 | 1934747828794269679171937084524651427106545704265803056659960026925077648028762430998702402425999654895208452662753243295420341085223424325984815038228073 | 2930496081145181127304969930758517114371937024156400360284612262299646613783964281451707173148199190473042667508780617027467524805845001664617330767005450 | [
[
5.57810469,
0,
0
],
[
2.78905235,
4.83078037,
0
],
[
2.78905235,
1.61026012,
4.55450341
]
] | [
[
2.7890523475,
1.6102601225000002,
1.1386258525
],
[
5.578104695,
3.2205202450000003,
2.277251705
],
[
8.3671570425,
4.830780367500001,
3.4158775575
],
[
0,
0,
0
]
] | [
true,
true,
true
] | EuLaPrZn | EuLaPrZn | ABCD | [
"Eu",
"La",
"Pr",
"Zn"
] | [
0.25,
0.25,
0.25,
0.25
] | [
63,
59,
30,
57
] | 4 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm001372356_0_0__id_331251"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000637953318464533548733 | 10006379533184645335487333175201783810772760037019024690208254483052191459498400758862267459114644652656603040102874005467943648677003739908301356686364020 | 2025-04-16T16:08:27 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.349286 | [
[
0,
-0.29702701,
-0.04930361
],
[
0,
-0.29702701,
0.04930361
],
[
0,
0.29702701,
0.04930361
],
[
0,
0.29702701,
-0.04930361
],
[
0,
-0.1341268,
0.40110673
],
[
0,
-0.1341268,
-0.40110673
],
[
0,
0.1341268,
-... | [
[
-0.0147859219779223,
0,
0
],
[
0,
-0.0054021380399860595,
0
],
[
0,
0,
0.0015893486566596643
]
] | false | null | null | null | null | null | 0.701585 | 0.422987 | null | CO_6943649257363965513396450 | 6943649257363965513396450174514148914220621973516471027480078706273006572041927112008280519340907470319802494237010872000945115647195560881139125627385905 | 2446355682729619321459436400019563311496661907008802971399534506073418449229193144526534770198314437320540476534794613742331738475027758613659186219915878 | [
[
3.76789889,
0,
0
],
[
0,
6.27159161,
0
],
[
0,
0,
16.04586239
]
] | [
[
0.9419747225,
3.3575027772891937,
2.131485505969421
],
[
2.8259241675,
0.2217069722891939,
5.891445689030578
],
[
2.8259241675,
2.9140888327108057,
13.914376884030577
],
[
0.9419747225,
6.049884637710806,
10.154416700969422
],
[
0.9419747225,
... | [
true,
true,
true
] | Pd4Se8Te4 | PdSe2Te | A2BC | [
"Pd",
"Se",
"Te"
] | [
0.25,
0.5,
0.25
] | [
52,
52,
52,
52,
46,
46,
46,
46,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005723225_2_166__id_206267",
"alexandria_3d__file_alex_go_aad_010__id_agm005723225__trajectory_0__frame_47"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000667645700293496198591 | 10006676457002934961985910710073356953698582804249450396177512184923069045839610768579188874573619799222722967207201884664510916316245486110830033604070777 | 2025-04-16T20:33:21 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.131932 | [
[
-0.00135706,
0.00197867,
0.00325138
],
[
0.0012058,
-0.0022319,
-0.00338049
],
[
0.00253321,
-0.00003819,
-0.00344045
],
[
-0.00040538,
0.00031869,
0.00469672
],
[
3e-7,
-0.00004357,
0.00035917
],
[
-0.00256002,
0.00038445,
... | [
[
-0.0001266316817796871,
0.000027144710162032095,
0.00006136537552951416
],
[
0.000027144710162032095,
-0.00010681227511268401,
-0.00004570632478923263
],
[
0.00006136537552951416,
-0.00004570632478923263,
-0.0002495736142999897
]
] | false | null | null | null | null | null | 0.004725 | 0.003597 | null | CO_9592023160120133987760379 | 9592023160120133987760379209022243166609487080540515195204647250866359509524845548889953097329947865990084557163483940295111676686794883719347737977404014 | 1446591082235886571060418221031934214147364343643142031787639526965735497737023534661149622072411962963074887005435946256494486497393881141811266493220337 | [
[
3.73321376,
-0.00057208,
1.51694356
],
[
-1.55838317,
3.3930937,
-1.51555565
],
[
-1.17442587,
0.7522765,
8.23435172
]
] | [
[
-1.454198980332417,
2.920870384270031,
1.372415824083372
],
[
1.1534692044695118,
3.633262272479336,
5.651384701669189
],
[
0.07046091820393785,
1.9441648848268709,
5.650825960128772
],
[
-0.6718121488011808,
1.217249180396296,
2.132879547724382
],
[... | [
true,
true,
true
] | H7AsPa2 | AsH7Pa2 | A7B2C | [
"As",
"H",
"Pa"
] | [
0.1,
0.7,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
33,
91,
91
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006203188_0_0__id_542734"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000697629102311891406998 | 10006976291023118914069988902881968446607593298344017421018325654800064010040560454767132166548469658843252715665660086129395806263843596518153668700622450 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -69.332388 | [
[
0,
0,
0
],
[
0.00066016,
-0.63301788,
-0.0839475
],
[
-0.00066016,
0.63301788,
0.0839475
],
[
-0.14823894,
0.0104477,
0.62102755
],
[
-0.02576329,
-0.10868401,
0.09375973
],
[
0.02576329,
0.10868401,
-0.09375973
],
[
... | [
[
0.043511820666307405,
-0.00007009157950633854,
0.00782524427534076
],
[
-0.00007009157950633854,
0.014636609444650811,
-0.0001367309085377961
],
[
0.00782524427534076,
-0.0001367309085377961,
0.016729673671443453
]
] | false | null | null | null | null | null | 0.676651 | 0.466579 | null | CO_2473758484913019310118433 | 2473758484913019310118433621315410853195922779773544655212456103831238753345329119406084944186957803577387496527759561776635308328285284070393754918665349 | 518621188487554408633180858825759492802890711608945872741872947571292133106916043613507262136958094130031600601242031748940060647419238711525089691736602 | [
[
3.18475846,
0.00077699,
0.87600902
],
[
1.35263225,
5.55385418,
1.3056006
],
[
0.10231445,
0.27931176,
5.85585316
]
] | [
[
0,
0,
0
],
[
2.2742343706906056,
5.325445721184324,
4.182566042694575
],
[
2.365469436677144,
0.5084916549614968,
3.8548954317048247
],
[
2.959619279938412,
3.0149492548756225,
1.6926196924302308
],
[
2.147493045450076,
2.1898621840835566,
... | [
true,
true,
true
] | AcB6Mo2 | AcB6Mo2 | A6B2C | [
"Ac",
"B",
"Mo"
] | [
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] | [
89,
5,
5,
5,
5,
5,
5,
42,
42
] | 9 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005758704_2_12__id_284398"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000664874407892565043629 | 10006648744078925650436290619764777020172331278828266647261182934326534540417135966199635154152877005420005159736115969761378638403630275006559930801282632 | 2025-04-16T21:40:11 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -62.981344 | [
[
0,
-0.00229528,
0
],
[
0,
0.00187249,
-0.00214151
],
[
0,
-0.00203279,
-0.00312784
],
[
0,
0.00018995,
-0.00001768
],
[
0,
0.00187249,
0.00214151
],
[
0,
-0.00203279,
0.00312784
],
[
0,
0.00018995,
0.000017... | [
[
0.00009993993665944774,
0,
0
],
[
0,
0.0004960432512135681,
0
],
[
0,
0,
0.0001891819578846772
]
] | false | null | null | null | null | null | 0.004951 | 0.002457 | null | CO_3202590074955369671437752 | 3202590074955369671437752204031727036704331511639158768426398181605766504374361123372117902252348387431663865956927769474308056404691989355204189171568915 | 8474419219928548779766396748566992298147587748568546840826003382257153540760045209228263051496820975477631211270155120610971627738465886504208158572955802 | [
[
3.85448458,
0,
0
],
[
0,
4.08034782,
0
],
[
-1.92724229,
-2.04017391,
7.06389334
]
] | [
[
1.92724229,
1.986986331345431,
7.06389334
],
[
0.0000019272422901636657,
1.980940888015319,
5.4110277715494135
],
[
1.92724036275771,
2.20964050699589,
3.2499017971663484
],
[
-1.9272422904371818e-8,
2.115701739798634,
1.5360004463946926
],
[
1.9... | [
true,
true,
true
] | H7NpPd2Rh2 | H7NpPd2Rh2 | A7B2C2D | [
"H",
"Np",
"Pd",
"Rh"
] | [
0.5833333333333334,
0.08333333333333333,
0.16666666666666666,
0.16666666666666666
] | [
93,
1,
1,
1,
1,
1,
1,
1,
46,
46,
45,
45
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004588934_0_0__id_18650",
"alexandria_3d__file_alex_go_aab_011__id_agm004588934__trajectory_1__frame_3",
"alexandria_3d__file_alex_go_aab_011__id_agm004588934__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000654025527370398845415 | 10006540255273703988454154173936437564940342718543540188441867894839495091124016124205963275556305780069220657387045818992730792132888883384200238881082080 | 2025-04-16T16:07:34 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -57.057616 | [
[
0,
0,
0
],
[
0,
0,
-0.00239148
],
[
0,
0,
0.00239148
],
[
0,
0,
0.00170039
],
[
0,
0,
-0.00170039
],
[
0,
0,
0.00084871
],
[
0,
0,
0.00084871
],
[
0,
0,
-0.00084871
],
[
0,
0,
... | [
[
0.00007845540770482326,
0,
0
],
[
0,
0.00007845540770482326,
0
],
[
0,
0,
0.0000011169055750585573
]
] | false | null | null | null | null | null | 0.00367 | 0.00172 | null | CO_1320441461077282176013639 | 13204414610772821760136398175691817778186254366600379442911954361079974757116788384823155489595648657385189977361481939525034230198066041265528777061803982 | 6396342394028625538428542273126099174576734149394290805820863498784714366929184407359068876312428077876259452153151295383795647586902825831489718271825947 | [
[
5.9377832,
0,
0
],
[
0,
5.9377832,
0
],
[
-2.9688916,
-2.9688916,
13.30240609
]
] | [
[
0,
0,
0
],
[
2.9688915703110847,
2.9688915703110847,
8.58515113937648
],
[
2.9688915992309717e-8,
2.9688915992309717e-8,
4.717254950623521
],
[
0.00000296889160011915,
-0.00000296889160011915,
11.316467270733547
],
[
2.9688886311084004,
2.968... | [
true,
true,
true
] | Br6Cs3Pu2 | Br6Cs3Pu2 | A6B3C2 | [
"Br",
"Cs",
"Pu"
] | [
0.5454545454545454,
0.2727272727272727,
0.18181818181818182
] | [
55,
55,
55,
94,
94,
35,
35,
35,
35,
35,
35
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003347497_0_0__id_175480"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000630635409099570119240 | 10006306354090995701192409040265720508356400558055382764231706401039992530995054563438060207751325880875675296097165022619787895908399948647405866082529063 | 2025-04-16T17:25:18 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -90.303235 | [
[
0,
0,
0
],
[
0.25176531,
0.1759839,
-0.03751043
],
[
-0.0485566,
0.1759839,
-0.24987009
],
[
-0.25176531,
-0.1759839,
0.03751043
],
[
0.0485566,
-0.1759839,
0.24987009
],
[
0.17668483,
-0.0459407,
-0.24987009
],
[
... | [
[
-0.0002263033646184135,
0,
0
],
[
0,
-0.00022630335837690437,
0
],
[
0,
0,
-0.00022630337085992265
]
] | false | null | null | null | null | null | 0.309456 | 0.185674 | null | CO_2721415061929231621884883 | 2721415061929231621884883812219524542308216751437231819101207675469717345745407633448261780099718977376361414583899541366191362236352283240693414492109813 | 3006420044557540136748219487232755211819443389548144882384706198112081666027561419994649203572821335800582991386399844342791126538962919228620096764486473 | [
[
9.81378624,
0,
-3.46969746
],
[
-4.90689312,
8.4989881,
-3.46969746
],
[
0,
0,
10.40909237
]
] | [
[
0,
0,
0
],
[
0.7515698295140254,
5.605841356617687,
4.074806860464382
],
[
5.721498272463618,
5.605841356617687,
-2.8200153495134
],
[
4.155323290485975,
2.893146743382313,
-0.605109410464383
],
[
-0.8146051524636192,
2.893146743382313,
6... | [
true,
true,
true
] | CaPr12Y7 | CaPr12Y7 | A12B7C | [
"Ca",
"Pr",
"Y"
] | [
0.05,
0.6,
0.35
] | [
20,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
39,
39,
39,
39,
39,
39,
39
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005787924_2_28__id_302381"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000603849365116849579032 | 10006038493651168495790326180141240608483496838348977929284714950667931552836139134849990190497968352709632431573965179285002371499002946311679839980651311 | 2025-04-16T20:32:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -59.920708 | [
[
0,
0.00177295,
0.00132884
],
[
0,
-0.00177295,
-0.00132884
],
[
0,
0.00387136,
-0.00168471
],
[
0,
-0.00387136,
0.00168471
],
[
0,
0.00063396,
-0.00027932
],
[
0,
-0.00063396,
0.00027932
],
[
0,
-0.00124376,
... | [
[
0.00003149832505657294,
0,
0
],
[
0,
-0.000011094457233513017,
0.000019053454908583823
],
[
0,
0.000019053454908583823,
0.000022785053486657394
]
] | false | null | null | null | null | null | 0.004222 | 0.002386 | null | CO_8079013539921095348179546 | 8079013539921095348179546889689908932999349472370592268024022131252090709806908951016790798871099297767952404804433505784876358775275399486495485372320033 | 2620604539745879381713522052115280106087673589263269164278522579951377451432842274529299538137601410949434596455359898099778872937605309807060792589533341 | [
[
4.21133867,
0,
0
],
[
0,
8.24621116,
0.42636227
],
[
0,
-1.74328646,
8.45465629
]
] | [
[
3.1585040025,
7.08640927272918,
1.4633153060233872
],
[
1.0528346675,
-0.5834845727291804,
7.4177032539766135
],
[
1.0528346675,
6.0181650491225644,
4.3000162716261325
],
[
3.1585040025,
0.4847596508774352,
4.581002288373869
],
[
3.1585040025,
... | [
true,
true,
true
] | H2Pb2Se2Tb6 | HPbSeTb3 | A3BCD | [
"H",
"Pb",
"Se",
"Tb"
] | [
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] | [
65,
65,
65,
65,
65,
65,
1,
1,
82,
82,
34,
34
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005033424_0_0__id_18488",
"alexandria_3d__file_alex_go_aab_011__id_agm005033424__trajectory_0__frame_6",
"alexandria_3d__file_alex_go_aab_011__id_agm005033424__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aab_011__id_agm005033424__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000621484829936210609416 | 10006214848299362106094168308600114384881182056566033193173623135180375070694639361247113979650597632468696278008595473770356144902338510384159609470969046 | 2025-04-17T18:48:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.368029 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0008474529039888485,
0,
0
],
[
0,
0.0008474529039888485,
0
],
[
0,
0,
0.0008474529039888485
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1321153826892634296079878 | 13211538268926342960798788234913480832215121212458534656486123498330781860857868082296442376523781608337872661595278036941520545230118039894991741204103453 | 3640435826315792462632995260931431727223513352225015107397415996738743030162370137939066162950191146385610408330848364293909313986717641175491336129641031 | [
[
4.910926,
0,
0
],
[
2.455463,
4.25298667,
0
],
[
2.455463,
1.41766222,
4.00975429
]
] | [
[
2.455463,
1.4176622225000002,
1.0024385725
],
[
0,
0,
0
],
[
4.910926,
2.8353244450000004,
2.004877145
]
] | [
true,
true,
true
] | InReSr | InReSr | ABC | [
"In",
"Re",
"Sr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
49,
75,
38
] | 3 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004068525_2_2__id_405136",
"alexandria_3d__file_alex_go_aag_013__id_agm004068525__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000617827061822412938559 | 10006178270618224129385596409062088447128248088466702441880316116856149312896235158444559270474232123823949236794330575880606331291457868106114405145206133 | 2025-04-16T20:09:21 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -44.524717 | [
[
0,
0,
0
],
[
0.16309354,
0.04984606,
-0.0605502
],
[
0.03405572,
-0.06642649,
0.12027874
],
[
-0.03405572,
0.06642649,
-0.12027874
],
[
-0.16309354,
-0.04984606,
0.0605502
],
[
0.01335124,
0.02724801,
-0.03044288
],
[
... | [
[
0.0014817198548401139,
-0.00017731375324784668,
-0.0000463962830532897
],
[
-0.00017731375324784668,
-0.001116566473867748,
0.0001787241252197406
],
[
-0.0000463962830532897,
0.0001787241252197406,
0.0015989888235423192
]
] | false | null | null | null | null | null | 0.180971 | 0.091378 | null | CO_2946806900255889837061479 | 2946806900255889837061479286834090060853626925552351681004665430974113376466665242999183115216706933741902869218097413280602713251270287115157165608432968 | 7155704375975657340273056013712055932606743646997961781296830889224380410321235492174451788746920357852768798001028088329100016215814919483253301231626505 | [
[
6.2360656,
-0.31012287,
2.21093449
],
[
-0.28364036,
6.39121033,
0.91134209
],
[
0.85037548,
0.88349309,
6.68664875
]
] | [
[
-0.14182018,
3.195605165,
0.455671045
],
[
0.6747335761935989,
5.308774855819545,
4.013688022008452
],
[
3.785276823211207,
5.05189427996929,
5.1783134987776736
],
[
3.0175238967887927,
1.912686270030709,
4.630611831222327
],
[
6.128067143806401,... | [
true,
true,
true
] | Ho6PuTb | Ho6PuTb | A6BC | [
"Ho",
"Pu",
"Tb"
] | [
0.75,
0.125,
0.125
] | [
65,
67,
67,
67,
67,
67,
67,
94
] | 8 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005809196_2_39__id_274669",
"alexandria_3d__file_alex_go_aad_042__id_agm005809196__trajectory_0__frame_4"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000620459320170466088516 | 10006204593201704660885169811707770887536154651224449736325950033195329686131863757650295234313926041564993288845893011512177236696113705586298855562532650 | 2025-04-16T20:17:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.929735 | [
[
0,
0,
-0.40988215
],
[
0,
0,
1.16205304
],
[
0,
0,
-0.61009866
],
[
0,
0,
-0.14207223
]
] | [
[
0.009453829074373173,
1.7039319913661296e-9,
0
],
[
1.7039319913661296e-9,
0.00945382630314312,
0
],
[
0,
0,
-0.02928373211848081
]
] | false | null | null | null | null | null | 1.162053 | 0.581027 | null | CO_7024177428629094832423135 | 7024177428629094832423135866274951873301700119614822863927366705872221800888422269540959004275295108879609943114862478103927854455201193629918645686308720 | 138980771917434608162859952126068612428926123096006858586502310569633500755077162982520187919013247671284486655710853963037641702570194687846925781283774 | [
[
3.68207327,
3e-8,
0
],
[
-1.84103608,
3.18876851,
0
],
[
0,
0,
11.60894933
]
] | [
[
1.8410386610364502,
1.06292179374384,
6.432522306437798
],
[
1.8410386610364502,
1.06292179374384,
2.4696509640053304
],
[
-0.000001471036450140392,
2.12584674625616,
9.05645307262251
],
[
0,
0,
-0.0226835387223401
]
] | [
true,
true,
true
] | LiPm2Tm | LiPm2Tm | A2BC | [
"Li",
"Pm",
"Tm"
] | [
0.25,
0.5,
0.25
] | [
3,
61,
61,
69
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005708037_2_31__id_225802",
"alexandria_3d__file_alex_go_aad_019__id_agm005708037__trajectory_0__frame_25"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000672583658442758869222 | 10006725836584427588692221234108499727571684727323214434490325167908738229369467075404203076984132777403000885401880226225759363173655565796309812374570648 | 2025-04-16T17:29:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -68.723136 | [
[
0,
-0.26646188,
-0.03147949
],
[
0,
0.26646188,
0.03147949
],
[
0,
-0.14521948,
-0.10611957
],
[
0,
0.14521948,
0.10611957
],
[
0,
0.39295866,
0.20317673
],
[
0,
-0.39295866,
-0.20317673
],
[
0,
-0.06621865,
... | [
[
-0.004183756998434414,
0,
0
],
[
0,
-0.0034659279931492557,
0.0014000726267494414
],
[
0,
0.0014000726267494414,
-0.004410612842716123
]
] | false | null | null | null | null | null | 0.442377 | 0.207921 | null | CO_1080386726812519403008362 | 10803867268125194030083621180754156672479628802457994624729512428801480618435373193503235195030856721036973854999928296891982149399221176016458997013505863 | 9565559266132443810070520665542456177893677472234312092798626111186324868966374468614706800314189373170716770769633981437034001122827661885714673569948638 | [
[
5.21394071,
0,
0
],
[
0,
9.38329858,
-3.29742072
],
[
0,
0.45960427,
12.1349581
]
] | [
[
1.3034851775,
6.010373022493241,
6.926475961372975
],
[
3.9104555325000003,
3.8325298275067596,
1.9110614186270258
],
[
1.3034851775,
1.356188030986817,
6.545529843425263
],
[
3.9104555325000003,
8.486714819013184,
2.2920075365747374
],
[
1.30348... | [
true,
true,
true
] | Dy12Hg6Pr2 | Dy6Hg3Pr | A6B3C | [
"Dy",
"Hg",
"Pr"
] | [
0.6,
0.3,
0.1
] | [
59,
59,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
80,
80,
80,
80,
80,
80
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006037433_2_162__id_261984",
"alexandria_3d__file_alex_go_aad_036__id_agm006037433__trajectory_0__frame_2"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000676402972496229051203 | 10006764029724962290512036930120948308201912232392288807302328510160812862080058130636859020916176289763591833272583472144823838056589830560301570385933066 | 2025-04-16T16:09:58 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -48.211551 | [
[
0.00742499,
0.08081308,
0.05216044
],
[
-0.07606291,
0.02829235,
0.05215907
],
[
0.05084036,
-0.08081313,
-0.01382441
],
[
0.01779756,
-0.02829231,
-0.0904951
],
[
-0.26781659,
-0.09306481,
0.05165696
],
[
0.19983524,
0.201126... | [
[
0.0031604071700108037,
-0.0007766882026893199,
-0.0007425269315226798
],
[
-0.0007766882026893199,
0.003906271367806493,
0.0011804456047146935
],
[
-0.0007425269315226798,
0.0011804456047146935,
0.003800378897652181
]
] | false | null | null | null | null | null | 0.288193 | 0.128221 | null | CO_1029861449759673419985794 | 10298614497596734199857940976199891714195149656179179964067819919748936014383265807978371742342353790411222019080884465092381287294571850888044142223865791 | 1740377324640176862413803477972739570175973388108480281494357373289046403747226638124666242393685026420115879488658805079134465870943522030687654736305104 | [
[
7.70673222,
-0.65755006,
-3.77150196
],
[
-4.54956898,
7.2316937,
-1.0269329
],
[
-0.41352852,
0.65754469,
8.57010886
]
] | [
[
2.6742209663480363,
1.1812611710499203,
-0.3431502444811625
],
[
0.5210730470018184,
5.332478774882276,
3.428416404638723
],
[
-3.8063592482891573,
6.050423438543278,
1.5647431430853254
],
[
6.098350653752442,
1.8991994696764465,
2.8933541193386736
],
... | [
true,
true,
true
] | HoNd3Tb8 | HoNd3Tb8 | A8B3C | [
"Ho",
"Nd",
"Tb"
] | [
0.08333333333333333,
0.25,
0.6666666666666666
] | [
65,
65,
65,
65,
65,
65,
65,
65,
60,
60,
60,
67
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005958918_2_26__id_202929",
"alexandria_3d__file_alex_go_aad_009__id_agm005958918__trajectory_0__frame_8"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000615403439481954146731 | 10006154034394819541467312437885483091523616895169989695307804155864553367677790988043596559142919819238129299574171149743683745514563799636008492830082692 | 2025-04-16T16:10:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -59.516621 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1.8707175,
0,
0.45299602
],
[
-0.02802693,
0.29967926,
0.6045014
],
[
-1.8707175,
0,
-0.45299602
],
[
0.24279081,
0.36468132,
-0.51388255
],
[
-0.24279081,
-0.36468132,
0.51388255
... | [
[
-0.05744299601878201,
0,
-0.010536782025673659
],
[
0,
-0.01392971649333906,
0
],
[
-0.010536782025673659,
0,
-0.016481208280779328
]
] | false | null | null | null | null | null | 1.924783 | 0.69522 | null | CO_1218158112395280214316140 | 12181581123952802143161404647675044988680142622947696143605824971906024919035872464373624749361998918270214093692233365915247448240106295059750132486342099 | 12993056539100673116848675448538491981531461553015348799570036573297538024603053328149693123359835216823621377046591779726437724951414322782031052720445040 | [
[
5.66145693,
-2.37468023,
-0.03971888
],
[
5.66145693,
2.37468023,
-0.03971888
],
[
4.69345016,
0,
3.95781555
]
] | [
[
8.00818201,
0,
1.939188895
],
[
0,
0,
0
],
[
12.87746082283274,
0,
3.1182893935542317
],
[
5.902642412076907,
-0.614858141852175,
2.622628117207976
],
[
3.1389031971672603,
0,
0.760088396445768
],
[
6.186752534592855,
1.311827... | [
true,
true,
true
] | H8MnNpPt2 | H8MnNpPt2 | A8B2CD | [
"H",
"Mn",
"Np",
"Pt"
] | [
0.6666666666666666,
0.08333333333333333,
0.08333333333333333,
0.16666666666666666
] | [
93,
25,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm007621277_2_27__id_546943"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000784186316295378144329 | 10007841863162953781443294139674417347808644831124696030426079634608694683930163418255730616451915736758648925809644935879050627836683561057092936515408071 | 2025-04-16T15:44:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.005523 | [
[
0,
0,
0
],
[
0,
-0.10437482,
1e-8
],
[
0,
0.10437482,
-1e-8
],
[
0,
-0.00705119,
0
],
[
0,
0.00705119,
0
],
[
-0.00562362,
0.08982399,
0.18622269
],
[
-0.15105497,
0,
0.15262187
],
[
-0.00562362,
... | [
[
-0.0002392494217077019,
0,
-0.0021002968469979065
],
[
0,
-0.0010130188201033573,
9.362263688824887e-11
],
[
-0.0021002968469979065,
9.362263688824887e-11,
0.005628504574918336
]
] | false | null | null | null | null | null | 0.214735 | 0.134513 | null | CO_1430149529378228026502769 | 1430149529378228026502769751140696261847076261036638127744695860309732191474663521572302102117055573884173559192425054962702100152845867147252811447878261 | 9186657077888571622188023650194851384082741679695240293001503171066667910346526835883503911944813936244331848181684409031575034920206219475384160658953839 | [
[
5.855436,
0,
1.746091
],
[
2.927718,
5.291807,
0.873045
],
[
-1.395878,
0,
11.820917
]
] | [
[
0,
0,
0
],
[
2.927720927718,
1.7660400419170001,
0.8730462061800001
],
[
5.8554330722820005,
3.5257669580830004,
1.7460897938200002
],
[
2.229779,
3.5279948088300004,
6.783503666655
],
[
5.157497,
1.76381219117,
7.656549333345
],
[
... | [
true,
true,
true
] | Dy6Pr2Tb3 | Dy6Pr2Tb3 | A6B3C2 | [
"Dy",
"Pr",
"Tb"
] | [
0.5454545454545454,
0.18181818181818182,
0.2727272727272727
] | [
65,
65,
65,
59,
59,
66,
66,
66,
66,
66,
66
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005596640_2_12__id_203311",
"alexandria_3d__file_alex_go_aad_009__id_agm005596640__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000745208927991654596596 | 10007452089279916545965963110879413686600744497434669251211750817180354977888207986104830912094280305420925680499893771450775972817765508602519438410517095 | 2025-04-16T16:46:17 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -32.576505 | [
[
-0.00238241,
-0.02718042,
-0.00554073
],
[
0.00238241,
0.02718042,
0.00554073
],
[
0.01034132,
-0.00947536,
0.02405048
],
[
-0.01034132,
0.00947536,
-0.02405048
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.07087105,
-0.02... | [
[
0.003529548787933481,
-0.0005003169373422429,
-0.0003700111225590042
],
[
-0.0005003169373422429,
0.004277113890588611,
-0.0011635630278197106
],
[
-0.0003700111225590042,
-0.0011635630278197106,
0.0028281367179964784
]
] | false | null | null | null | null | null | 0.180697 | 0.083415 | null | CO_3990405480826271219142472 | 3990405480826271219142472995402433819468158430950575248695028681528228151525903648756914220094441846113733434360146469035001006064339171054357502107941530 | 3608481385039986497345442666195057265153278843442430698616431190572228644924879399315919411624359557901211827839757474438407929568259920405229558626023543 | [
[
7.274656,
-0.000003,
-3.127995
],
[
-1.71012,
7.876179,
-3.977165
],
[
-0.312034,
-0.500758,
9.297535
]
] | [
[
4.757148811167999,
5.3368592117619995,
1.0403439440900002
],
[
0.49535318883199997,
2.038558788238,
1.1520310559099998
],
[
4.582654803712001,
-0.03385443495800001,
0.6345211193699998
],
[
0.6698471962880002,
7.409272434957999,
1.55785388063
],
[
... | [
true,
true,
true
] | Ca2Rb4Te4 | CaRb2Te2 | A2B2C | [
"Ca",
"Rb",
"Te"
] | [
0.2,
0.4,
0.4
] | [
37,
37,
37,
37,
20,
20,
52,
52,
52,
52
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005962981_2_19__id_280202",
"alexandria_3d__file_alex_go_aad_045__id_agm005962981__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000730996646150513422126 | 10007309966461505134221265303421717897531192732270219649911939958453803396085090822337883018443955110222836317092227237182692454190382439654636533460067762 | 2025-04-17T18:26:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.537298 | [
[
0,
0,
0
],
[
0,
0,
0.00013362
],
[
0,
0,
-0.00013362
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.00009777868929442813,
0,
0
],
[
0,
0.00009777868929442813,
0
],
[
0,
0,
0.00008559306646949171
]
] | false | null | null | null | null | null | 0.000134 | 0.000053 | null | CO_1941640714941089325312887 | 1941640714941089325312887164856631652885839044269192669601981004201383681645594492278055738817660552383717332272011912416955987767192117225402164086894740 | 10616152610870880907937482430194354710841438290318523767029795497367776769863687048677792875786143490277913907189152748917694307820429814299973617660976453 | [
[
3.66877354,
0,
0
],
[
0,
3.66877354,
0
],
[
1.83438677,
1.83438677,
7.2646392
]
] | [
[
0,
0,
0
],
[
1.83438677,
1.83438677,
1.489535955149424
],
[
3.66877354,
3.66877354,
5.775103244850577
],
[
3.66877354,
1.83438677,
3.6323196
],
[
1.83438677,
3.66877354,
3.6323196
]
] | [
true,
true,
true
] | IrPt2Zr2 | IrPt2Zr2 | A2B2C | [
"Ir",
"Pt",
"Zr"
] | [
0.2,
0.4,
0.4
] | [
77,
40,
40,
78,
78
] | 5 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm002951932_0_0__id_427798",
"sAlex__agm002951932_2_0__id_427799",
"alexandria_3d__file_alex_go_aag_033__id_agm002951932__trajectory_0__frame_0",
"alexandria_3d__file_alex_go_aag_033__id_agm002951932__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aag_033__id_agm002951932__trajectory_2__frame... | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000733791285521473570679 | 10007337912855214735706793619877250164289909062313219886911987991722071387786038751130604342335931387501847738428198261639289006746321665239446294442623849 | 2025-04-16T20:48:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.879235 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-7e-8,
-0.49200325,
-0.1986222
],
[
7e-8,
0.49200325,
0.1986222
],
[
7e-8,
0.49200328,
-0.1986222
],
[
-7e-8,
-0.49200328,
0.1986222
],
[
5e-8,
0.3128262,
0.33033766
],
[
-... | [
[
0.010844899397748096,
6.491169490918589e-10,
0
],
[
6.491169490918589e-10,
-0.008943620992824815,
-6.116678943365593e-10
],
[
0,
-6.116678943365593e-10,
0.008167750303000803
]
] | false | null | null | null | null | null | 0.530583 | 0.259088 | null | CO_4182002666819231584299372 | 4182002666819231584299372584509974217332554746534968485109353745594987872071610291481611086731419320693192669805050258446361354535260878775827000921401137 | 10110092456292442843175917954649954458575148247785817649223702088861858396265703370648051527449575792356651864634439049200195230176969021421100863217292338 | [
[
5.41615125,
9.9e-7,
0
],
[
9.5e-7,
6.35660471,
1e-8
],
[
0,
-9.9e-7,
13.51900637
]
] | [
[
0,
-4.95e-7,
6.759503185
],
[
4.75e-7,
3.178302355,
5e-9
],
[
2.708075996985012,
2.4890124363965525,
4.769723648014443
],
[
2.7080762030149885,
3.8675922736034485,
8.749282731985558
],
[
2.7080757280149887,
0.6892897150274906,
11.52922683... | [
true,
true,
true
] | Ag2Hg4Pb10 | AgHg2Pb5 | A5B2C | [
"Ag",
"Hg",
"Pb"
] | [
0.125,
0.25,
0.625
] | [
47,
47,
80,
80,
80,
80,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005972184_2_72__id_250382"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000738741029839204210318 | 10007387410298392042103185155040683163793006621095921293955580589538618395045634167386530421400092722490716410703460644344500828823850185753973462044638814 | 2025-04-16T15:43:53 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -44.069222 | [
[
0,
0,
0
],
[
-0.80379088,
-0.24494492,
-1.43248385
],
[
0.80379088,
0.24494492,
1.43248385
],
[
0,
0,
0
]
] | [
[
-0.022751277010769875,
0.006808108562059477,
-0.012343526689414042
],
[
0.006808108562059477,
-0.04301751648054007,
-0.0037615308086263147
],
[
-0.012343526689414042,
-0.0037615308086263147,
-0.03392278893875119
]
] | false | null | null | null | null | null | 1.660749 | 0.830375 | null | CO_9717209993290786923003138 | 9717209993290786923003138300328040710801505099081364854910779338134093703185762490622387376736258383439856597066799023924923396582323566154173934079195898 | 11711435104236631470883883873289712003804865049188719242452151102158307310908315053888175649779928948775315836804138907366283715872363272812448158989198691 | [
[
4.67027156,
0.00315174,
-0.81829856
],
[
3.8783291,
2.60192423,
-0.81829856
],
[
0.07367915,
0.02245277,
4.64189097
]
] | [
[
2.1555699525,
0.656882185,
0.7513234625
],
[
0.04246199804390301,
0.0129397481853904,
-2.2809957214638508
],
[
4.194998756956097,
1.2783718518146094,
-0.8582483235361494
],
[
6.466709857500001,
1.970646555,
2.2539703875000003
]
] | [
true,
true,
true
] | CrRe2Tc | CrRe2Tc | A2BC | [
"Cr",
"Re",
"Tc"
] | [
0.25,
0.5,
0.25
] | [
24,
75,
75,
43
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003779447_2_19__id_456148"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000750780658030413655969 | 10007507806580304136559691533776863235328830026068367555406900076738000711500887220484889439809993871171252399105667528132764795190187135235870574642174087 | 2025-04-16T17:44:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -220.007137 | [
[
-0.60389289,
0.16166899,
0.15688592
],
[
0.37094517,
0.41764338,
-0.32157486
],
[
0.25342502,
-0.54928892,
0.22247277
],
[
0.60389289,
-0.16166899,
-0.15688592
],
[
-0.37094517,
-0.41764338,
0.32157486
],
[
-0.25342502,
0.5492... | [
[
-0.0045078097796694555,
-0.0020472131239577256,
-0.003940112530694594
],
[
-0.0020472131239577256,
-0.006113109405571974,
-0.005776923558139591
],
[
-0.003940112530694594,
-0.005776923558139591,
-0.014229919850294698
]
] | false | null | null | null | null | null | 0.767357 | 0.528166 | null | CO_1239575785106606258529228 | 12395757851066062585292289733496636060173916468903650139613316520513577884777419017060227736049260425665660310394000604277933076839873567706970164257568789 | 7316236598933566130721399195824740500165179964898759132487098003704698911274189306011448710594815665080210532029932776959698169403080184668353889182752162 | [
[
8.55755184,
0.00942354,
0.01813669
],
[
-3.11487887,
7.97052771,
0.01813672
],
[
-3.11487898,
-4.56698072,
6.53240672
]
] | [
[
-2.773523672236818,
5.567698627319448,
1.5319683649014821
],
[
6.195915506834269,
1.5696290512558533,
0.43072513550559954
],
[
-0.8002888214553163,
-3.2928464448737285,
5.436481871310355
],
[
5.101317662236818,
-2.154728097319448,
5.036711765098518
],
... | [
true,
true,
true
] | Cu6O24Si6 | CuO4Si | A4BC | [
"Cu",
"O",
"Si"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
29,
29,
29,
29,
29,
29
] | 36 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006220291_2_69__id_474754"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000727941778976590072217 | 10007279417789765900722176700183256070679769950556945281330580255974860258344385042808841049165717791489581252809239347445955832331917026124614605338498126 | 2025-04-16T17:50:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -18.103644 | [
[
-0.00026701,
-0.00017385,
0
],
[
-0.00212232,
-0.00138185,
0
],
[
-0.00158006,
-0.00102878,
0
],
[
0.00396938,
0.00258447,
0
]
] | [
[
-0.00012875435037679962,
-0.0000064608232735485445,
0.00004990471647256732
],
[
-0.0000064608232735485445,
-0.0001230381953155511,
-0.00007664679936390693
],
[
0.00004990471647256732,
-0.00007664679936390693,
-0.0001896111864672642
]
] | false | null | null | null | null | null | 0.004737 | 0.002368 | null | CO_1140904524953886268288776 | 11409045249538862682887769628827328772275808962268086359910091753839576943907132910369204993065964648984201638592227008422422008827164109025686283164769859 | 6926912140362079338076191179864738488745692576235289583823990625934679765832552399245254314079238247865943827904189126504650566602343296825577930356680677 | [
[
5.74210446,
0.01340808,
-0.00356652
],
[
2.33528969,
5.24579504,
0.00356652
],
[
-3.42581366,
-3.57090115,
2.91280308
]
] | [
[
7.5422830231247415,
4.910791484298271,
-1.468571004868302e-19
],
[
3.5031235012709128,
-0.25192787077328727,
1.45461828
],
[
0.8993741269649718,
-0.7547650693071848,
2.91280308
],
[
1.3970774036393734,
2.1021069557822005,
1.4581848000000002
]
] | [
true,
true,
true
] | Co2PbSr | Co2PbSr | A2BC | [
"Co",
"Pb",
"Sr"
] | [
0.5,
0.25,
0.25
] | [
27,
27,
82,
38
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004079354_0_0__id_423462",
"alexandria_3d__file_alex_go_aag_029__id_agm004079354__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aag_029__id_agm004079354__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000787917307673979899273 | 10007879173076739798992736854226722350017683718395779717548817085065264950114895177943716187647074083787651189288133179710273729451016655927422945891742229 | 2025-04-16T16:57:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -108.282471 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.44487571,
-0.5992692,
0.6008063
],
[
-0.29654449,
0.68490826,
0.6008063
],
[
0.7414202,
0.0856390... | [
[
-0.05095600513708358,
0,
0
],
[
0,
-0.05095600513708358,
0
],
[
0,
0,
-0.048130084267173946
]
] | false | null | null | null | null | null | 0.958126 | 0.638751 | null | CO_9858246198502439718125708 | 9858246198502439718125708241819385336356319399503490970701562934223802793870304876887678988473397373445247886311168347423065670335045049456829467892780577 | 7984928359398001384514065515247610992365187098778293257544214702861808338476111563832822987376194801353622096282819543149193272311883236463146975909268273 | [
[
5.08892168,
0,
0
],
[
-2.54446084,
4.40713546,
0
],
[
0,
0,
8.42959722
]
] | [
[
2.544460865444609,
1.4690451386428818,
2.107399305
],
[
-2.5444608456113817e-8,
2.9380903213571186,
6.322197915
],
[
0,
0,
0
],
[
0,
0,
4.21479861
],
[
-2.5444608456113817e-8,
2.9380903213571186,
2.107399305
],
[
2.544460865444609... | [
true,
true,
true
] | Fe2Ga2O12Sb2 | FeGaO6Sb | A6BCD | [
"Fe",
"Ga",
"O",
"Sb"
] | [
0.1111111111111111,
0.1111111111111111,
0.6666666666666666,
0.1111111111111111
] | [
31,
31,
26,
26,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005079226_1_18__id_100180",
"alexandria_3d__file_alex_go_aab_064__id_agm005079226__trajectory_1__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000786762513656511955756 | 10007867625136565119557569725736388149851489727593070109030732509561394149489949734710095169884687908966140255660196125000559107710910349090339813638370253 | 2025-04-16T21:56:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -14.485366 | [
[
-0.07252264,
0.01483499,
-0.03997971
],
[
-0.0235554,
-0.01483499,
0.07939177
],
[
-0.01279571,
-0.03661143,
0.03109826
],
[
-0.0309484,
0.03661143,
-0.01315404
],
[
0.01279571,
0.03661143,
-0.03109826
],
[
0.0309484,
-0.03661... | [
[
0.004219807936420988,
-0.00018986593054148257,
-0.0004145787308195379
],
[
-0.00018986593054148257,
0.004095149638823141,
-0.00046285186687452634
],
[
-0.0004145787308195379,
-0.00046285186687452634,
0.0033792188574669284
]
] | false | null | null | null | null | null | 0.084131 | 0.054977 | null | CO_1326621719796776462552318 | 13266217197967764625523185785501898315547404096943440645405617760530081605292202938700822860256461894799421925141435329744864268422843593187986048981351755 | 5194708096156924207140994837360795997179067498097403343866674815793684404870846646352697781397315419113154796927879385312309282985057101504529415967535898 | [
[
8.17066701,
0,
-3.35167988
],
[
-0.75540224,
9.59177442,
-1.84150641
],
[
-0.19324582,
0.20547289,
11.16390341
]
] | [
[
-0.08476845681118936,
5.487559811613843,
8.192386254760098
],
[
1.0308708415268009,
9.105574708386156,
-0.7229221922605222
],
[
5.17249270827754,
3.509530807050475,
1.9920164151239512
],
[
1.712627524974808,
1.491829292949525,
5.192589083803346
],
[
... | [
true,
true,
true
] | Cd4K10 | Cd2K5 | A5B2 | [
"Cd",
"K"
] | [
0.2857142857142857,
0.7142857142857143
] | [
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
48,
48,
48,
48
] | 14 | 2 | 3 | [
1,
1,
1
] | [
"sAlex__agm005531264_2_39__id_278754"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000769792241326926100362 | 10007697922413269261003625362690172218507428040782440542100472217780205915554197076429233389719230564908204748165965907771329315990890473399901005281846069 | 2025-04-16T21:51:00 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -32.655912 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00000169,
0,
0.04208071
],
[
-0.00000169,
0,
-0.04208071
],
[
0,
0,
0
]
] | [
[
-0.026070990075453236,
0,
-8.726191493806125e-7
],
[
0,
-0.024041070609785296,
0
],
[
-8.726191493806125e-7,
0,
-0.022947443192400382
]
] | false | null | null | null | null | null | 0.042081 | 0.016832 | null | CO_1168873709667388882369128 | 11688737096673888823691289103451571697481988915694129355497215637700395866691133752078338550607833868914889118165999872452507262114003185247105835647360544 | 10130556174941679090568633901758482615126059031125054173322532052590258547825155191164091964737284692427432757229848815761177815271137242190856391840383523 | [
[
3.46590125,
0,
-0.00000631
],
[
0,
4.30930895,
0
],
[
0.00025324,
0,
6.31607648
]
] | [
[
0.00012662,
2.154654475,
3.15803824
],
[
0,
0,
0
],
[
1.7329492840646206,
0,
1.4369527517746996
],
[
1.7332052059353793,
0,
4.879117418225301
],
[
0,
2.154654475,
0
]
] | [
true,
true,
true
] | CeCsO3 | CeCsO3 | A3BC | [
"Ce",
"Cs",
"O"
] | [
0.2,
0.2,
0.6
] | [
55,
58,
8,
8,
8
] | 5 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003723529_2_11__id_175479"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000730218296348719493966 | 10007302182963487194939661826923608542392497666949013159999326529773768953753603711580647259510250432308833845985183970712311596944554898220286020855229190 | 2025-04-16T18:29:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -39.366438 | [
[
0,
0,
0.00156599
],
[
0,
0,
-0.00732458
],
[
0,
0,
0.00732458
],
[
0,
0,
-0.00156599
],
[
0,
0,
0
],
[
0,
0,
-0.0039183
],
[
0,
0,
0.0039183
],
[
0,
0,
0
]
] | [
[
-0.0027085273019607408,
0,
0
],
[
0,
-0.0027085273019607408,
0
],
[
0,
0,
-0.0028003991768146513
]
] | false | null | null | null | null | null | 0.007325 | 0.003202 | null | CO_6596332071963153453720030 | 6596332071963153453720030463621109215427658357670150204334658117146746709212548279567153212191325722718773935860730192044050070590859019321882371526945654 | 12615957818855192898560452318492801508576184536196018970451604421489603128848536290455114328559952949908664860123971611576586470250272540866395625221363503 | [
[
5.09365919,
0,
0
],
[
2.54682959,
4.41123825,
0
],
[
2.54682959,
1.47041275,
8.27915484
]
] | [
[
5.09365918385617,
2.9408255000000003,
6.980562614439032
],
[
7.640488753204156,
4.411238235295873,
3.297293048817438
],
[
2.5468296167958444,
1.4704127647041276,
4.9818617911825624
],
[
5.093659186143831,
2.9408255000000003,
1.2985922255609688
],
[
... | [
true,
true,
true
] | Ag2Ho4IrTl | Ag2Ho4IrTl | A4B2CD | [
"Ag",
"Ho",
"Ir",
"Tl"
] | [
0.25,
0.5,
0.125,
0.125
] | [
67,
67,
67,
67,
81,
47,
47,
77
] | 8 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004799592_2_11__id_97928",
"alexandria_3d__file_alex_go_aab_062__id_agm004799592__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000752746630319266103944 | 10007527466303192661039448214378873722775316213874398540638315283266666101565775479857427691035112522569595432555782370667299385574573494783366888898540736 | 2025-04-16T20:19:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -313.326845 | [
[
0.00020807,
-0.00069425,
-0.00147636
],
[
0.00020807,
0.00069425,
0.00147636
],
[
-0.00020807,
0.00069425,
0.00147636
],
[
-0.00020807,
-0.00069425,
-0.00147636
],
[
0.00045309,
-0.00147994,
0.00032206
],
[
0.00045309,
0.00147... | [
[
0.00003169874615611418,
0,
0
],
[
0,
0.00004089645245683515,
-0.000005274677517002002
],
[
0,
-0.000005274677517002002,
0.00001607167378783911
]
] | false | null | null | null | null | null | 0.004757 | 0.002372 | null | CO_3696929587429004870940782 | 3696929587429004870940782097440918106434715205402199915520759000311970848357097364890353123387460093629611274302803463021857779256732146286740100212112087 | 816577688087041891190505575391255495070716258720100137959027364144063104781154642298733723951443411378405980758676722605045386713589781590814258509671994 | [
[
9.74991222,
0,
0
],
[
0,
6.93864273,
0.0017547
],
[
0,
2.8016499,
10.47036417
]
] | [
[
5.104907692209578,
2.0644620211628597,
2.3542806449572145
],
[
0.22995158220957782,
6.27500565883714,
2.8826561400427857
],
[
4.645004527790423,
7.67583060883714,
8.117838225042785
],
[
9.519960637790422,
3.4652869711628598,
7.589462729957214
],
[
... | [
true,
true,
true
] | Mo8O30Tb4 | Mo4O15Tb2 | A15B4C2 | [
"Mo",
"O",
"Tb"
] | [
0.19047619047619047,
0.7142857142857143,
0.09523809523809523
] | [
65,
65,
65,
65,
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 42 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003248943_0_0__id_387649",
"alexandria_3d__file_alex_go_aaf_007__id_agm003248943__trajectory_0__frame_42",
"alexandria_3d__file_alex_go_aaf_007__id_agm003248943__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aaf_007__id_agm003248943__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000749456751896632219197 | 10007494567518966322191976263631661562702501505598054323980668331372834572318791349017102403477576890048458333578171038188229088040304687923160265118849887 | 2025-04-16T18:33:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -227.828424 | [
[
-0.15426978,
0,
-0.09688793
],
[
0.15426978,
0,
0.09688793
],
[
-0.15426978,
0,
0.09688793
],
[
0.15426978,
0,
-0.09688793
],
[
0.06285185,
0.00922212,
-0.08181955
],
[
-0.06285185,
-0.00922212,
0.08181955
],
[
0.0... | [
[
0.004389724702441496,
0,
0
],
[
0,
0.00834898973455299,
0
],
[
0,
0,
0.0033896736536376754
]
] | false | null | null | null | null | null | 0.374742 | 0.189046 | null | CO_8043459864662620026986284 | 8043459864662620026986284288993829500736896187077182697069498052407661166422957200163124220711137454273401322598503154913639637092901977436923229038487010 | 7858646969914292290926247292855390418710293557027209045768664638063211188394932077621981287544643596168211763809288848491612767620892949488269189895366593 | [
[
8.27122506,
0,
0
],
[
0,
9.38424946,
0
],
[
0,
0,
12.61648294
]
] | [
[
0.46277611736625784,
2.346062365,
6.375349299746836
],
[
7.808448942633743,
7.038187095,
6.241133640253163
],
[
4.598388647366258,
7.038187095,
12.549375110253163
],
[
3.6728364126337425,
2.346062365,
0.06710782974683639
],
[
2.600383664208851,
... | [
true,
true,
true
] | Pb8Tc4Th20 | Pb2TcTh5 | A5B2C | [
"Pb",
"Tc",
"Th"
] | [
0.25,
0.125,
0.625
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
43,
43,
43,
43,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005898936_2_29__id_253699",
"alexandria_3d__file_alex_go_aad_032__id_agm005898936__trajectory_0__frame_3"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000761938036587209300011 | 10007619380365872093000118562395488754895661876199007398942489412855839049004866296641640658624344573737741060350267741602479376403183752306684120603668659 | 2025-04-16T20:11:54 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -5.06875 | [
[
0,
0,
0
],
[
0,
-0.23407426,
0
],
[
0,
0.23407426,
0
],
[
0,
0,
0
],
[
0,
-0.07484303,
0
],
[
0,
0.07484303,
0
]
] | [
[
0.00032214047021999836,
0,
0
],
[
0,
0.000745807911866392,
0
],
[
0,
0,
0.00027286341862965723
]
] | false | null | null | null | null | null | 0.234074 | 0.102972 | null | CO_3110673546158875512463726 | 3110673546158875512463726317647241700592052879424854905782085509101333104594299183147827813906467195053858017168793513818795726788850729270758028716556489 | 1860750791434698855190190943240557144362618139266233438150739639923139970699621671457722281530871169649880166608949375575958561605541078229663563958054795 | [
[
3.14080053,
-9.47802188,
0
],
[
3.14080053,
9.47802188,
0
],
[
0,
0,
4.21650153
]
] | [
[
0,
0,
0
],
[
3.14080053,
-2.9425697992381874,
0
],
[
3.14080053,
2.9425697992381874,
0
],
[
3.14080053,
0,
2.108250765
],
[
3.14080053,
6.1073487884859725,
2.108250765
],
[
3.14080053,
-6.1073487884859725,
2.108250765
]
... | [
true,
true,
true
] | CsHg3K2 | CsHg3K2 | A3B2C | [
"Cs",
"Hg",
"K"
] | [
0.16666666666666666,
0.5,
0.3333333333333333
] | [
55,
19,
19,
80,
80,
80
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005793011_2_33__id_185553"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000753038228715074159153 | 10007530382287150741591538294386769724655366966981930721944937705167265483894456165473466951730688150263528454761866716695186969245589083425801774872784231 | 2025-04-16T17:45:43 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -77.296798 | [
[
0,
0,
0
],
[
-0.08242714,
-0.05025231,
0.05194564
],
[
0,
0,
0
],
[
0.08242714,
0.05025231,
-0.05194564
],
[
0.08242715,
-0.05025231,
0.05194566
],
[
-0.08242715,
0.05025231,
-0.05194566
],
[
0.17183916,
-1e-8,... | [
[
0.0009635182850372548,
2.434188559094471e-10,
8.738112776236562e-11
],
[
2.434188559094471e-10,
0.003862821557656823,
0.004112335612355978
],
[
8.738112776236562e-11,
0.004112335612355978,
-0.0016930960948896654
]
] | false | null | null | null | null | null | 0.20076 | 0.148404 | null | CO_1083095526972779918548587 | 10830955269727799185485872563998046950711839254814683291429896036188251806833490454555750705497366821245483847306130602686511476677250571053716559982937248 | 656461765306563753436096200758918482451140513624856149412613861534679821618326767676981145346897851088731891215167728206906941128493679585825085329535340 | [
[
6.4155421,
-3.4e-7,
8.1e-7
],
[
-3.20777115,
10.03103599,
-4.39309831
],
[
5.6e-7,
-2.6904579,
10.59591155
]
] | [
[
0,
0,
0
],
[
1.977026680394511,
2.4469300049816622,
1.8171100712286223
],
[
2.8e-7,
-1.34522895,
5.297955775
],
[
1.2307448296054881,
4.893647745018336,
4.385703978771378
],
[
4.438515977910743,
1.101700924531849,
7.115066157006119
],
... | [
true,
true,
true
] | Dy10Sm6Tm2 | Dy5Sm3Tm | A5B3C | [
"Dy",
"Sm",
"Tm"
] | [
0.5555555555555556,
0.3333333333333333,
0.1111111111111111
] | [
62,
62,
62,
62,
62,
62,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
69,
69
] | 18 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005961094_2_94__id_186930"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000768644660585554110072 | 10007686446605855541100726406532213787091742713542547564087326627121722392260010308239828683318194140566292079027468966860527203584700195064343231848540577 | 2025-04-16T16:48:31 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -63.981007 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0016087,
0,
-0.00218824
],
[
-0.0016087,
0,
0.00218824
],
[
0.00093411,
0.0028754,
0.00181418
],
[
-0.00093411,
-0.0028754,
-0.00181418
... | [
[
0.00006522375164095267,
0,
-0.00007771979904301946
],
[
0,
0.00004787583903308946,
0
],
[
-0.00007771979904301946,
0,
0.00007983627294232453
]
] | false | null | null | null | null | null | 0.003529 | 0.002216 | null | CO_2409809865376095147654354 | 2409809865376095147654354948568896526939476786134902485402696619868805447722978133597688572723532846349427771798337655740850004171099494751485505718524480 | 6591312804507558976506666095158654197404004216621885857708470086529113554478659677853506682603274191590338478279037078386235430424141207794687657664625446 | [
[
5.10053624,
0,
0.14927697
],
[
0,
6.27306254,
0
],
[
-0.06435753,
-3.13653127,
5.44337286
]
] | [
[
0,
3.13653127,
0
],
[
2.5180893550000003,
1.568265635,
2.796324915
],
[
2.5180893550000003,
-1.568265635,
2.796324915
],
[
2.55026812,
0,
0.074638485
],
[
0.7646930371325579,
3.13652813346873,
3.614396632860732
],
[
4.271485672867... | [
true,
true,
true
] | Br2CrF6Mn3 | Br2CrF6Mn3 | A6B3C2D | [
"Br",
"Cr",
"F",
"Mn"
] | [
0.16666666666666666,
0.08333333333333333,
0.5,
0.25
] | [
25,
25,
25,
24,
35,
35,
9,
9,
9,
9,
9,
9
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004662298_1_29__id_53643",
"sAlex__agm004662298_2_0__id_53644",
"alexandria_3d__file_alex_go_aab_033__id_agm004662298__trajectory_0__frame_24",
"alexandria_3d__file_alex_go_aab_033__id_agm004662298__trajectory_1__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000723350702342414102318 | 10007233507023424141023180878782870413527012947974272880455154354426861794706190957636922420307038876790596951744381661609352840932329755848313824710530116 | 2025-04-16T18:30:08 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.783221 | [
[
0,
0,
0
],
[
0,
0.02600623,
-0.01619466
],
[
0,
-0.02600623,
0.01619466
],
[
0,
-0.01229218,
0.00696398
],
[
0,
0.01229218,
-0.00696398
],
[
0,
0.01167238,
-0.00795929
],
[
0,
-0.01167238,
0.00795929
],
... | [
[
-0.0011812184158916422,
0,
0
],
[
0,
-0.001175225418693115,
-0.00022296099279093913
],
[
0,
-0.00022296099279093913,
-0.0013944267323564234
]
] | false | null | null | null | null | null | 0.030636 | 0.013684 | null | CO_6291661374822637508123297 | 6291661374822637508123297815554693913073705979669959454619439216376612773151063961776030322199490144445134023668934971360421523246468453228216007066344437 | 8721780820771965310420808016045203614727695263530424208270335644955045789604854969075158944570906997780785470272757374369385550820408174080317977886754279 | [
[
5.0006839,
0,
0
],
[
0,
8.16434265,
-0.25296317
],
[
0,
-3.82869992,
7.21537221
]
] | [
[
0,
0,
0
],
[
0,
5.241490059346836,
1.5671611896717208
],
[
0,
-0.905847329346835,
5.395247850328279
],
[
2.50034195,
-0.6713812018634602,
2.175829428560961
],
[
2.50034195,
5.00702393186346,
4.786579611439039
],
[
2.50034195,
... | [
true,
true,
true
] | Ag2DySc7 | Ag2DySc7 | A7B2C | [
"Ag",
"Dy",
"Sc"
] | [
0.2,
0.1,
0.7
] | [
66,
21,
21,
21,
21,
21,
21,
21,
47,
47
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003512692_2_17__id_165668",
"alexandria_3d__file_alex_go_aac_040__id_agm003512692__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000730761817087911518510 | 10007307618170879115185100560270916516951329209510369848294523496661016959212488372630368524902001564245331140753126872751182574304802041486137901823183116 | 2025-04-16T17:29:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -15.670712 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.00012043152265176281,
-0.000022229952389528715,
0
],
[
-0.000022229952389528715,
0.00010531787058267379,
0
],
[
0,
0,
0.0000035305408446014945
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_3943834221500780374934333 | 3943834221500780374934333555142153380659239112499940176491010856946886903286327118349398429317247648539062776844392034641590230424155687210320555028674824 | 13224040596752246921886155414238707842942540068960708189134839996904833619493613708546125398956545615112110335336973141481757777698853960429549144493683914 | [
[
5.72954679,
0.0273707,
0
],
[
-1.81814581,
5.43348888,
0
],
[
0,
0,
3.68065266
]
] | [
[
-0.909072905,
2.71674444,
1.84032633
],
[
2.864773395,
0.01368535,
1.84032633
],
[
0,
0,
0
],
[
1.95570049,
2.7304297899999996,
0
]
] | [
true,
true,
true
] | PbTl2Y | PbTl2Y | A2BC | [
"Pb",
"Tl",
"Y"
] | [
0.25,
0.5,
0.25
] | [
82,
39,
81,
81
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003184087_0_0__id_387017",
"alexandria_3d__file_alex_go_aaf_006__id_agm003184087__trajectory_0__frame_3",
"alexandria_3d__file_alex_go_aaf_006__id_agm003184087__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aaf_006__id_agm003184087__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000782379665424111823935 | 10007823796654241118239351317009423977501456189050895017487641617128065092460444129437090459778346639780836259688817938652525462967864512929126023800145409 | 2025-04-16T18:31:03 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -11.715259 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.000003296790086328041,
0,
0
],
[
0,
0.000003296790086328041,
0
],
[
0,
0,
0.000003296790086328041
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_8833750921018135095195565 | 8833750921018135095195565980366603213841823731953683271334674529197713812842408328701373341946421980930954829129071557601598775725754101018599190097420633 | 12978205394880205796080392310896036159751473590714401580719841633041481355874933735864806579082044251139780007382636938066636824605189311211737047633633182 | [
[
5.17581645,
0,
0
],
[
2.58790823,
4.48238853,
0
],
[
2.58790823,
1.49412951,
4.22603644
]
] | [
[
7.7637246825,
4.48238853,
3.1695273299999998
],
[
0,
0,
0
],
[
5.175816455,
2.98825902,
2.11301822
]
] | [
true,
true,
true
] | AlCrSr | AlCrSr | ABC | [
"Al",
"Cr",
"Sr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
38,
13,
24
] | 3 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004440384_0_0__id_409246",
"alexandria_3d__file_alex_go_aag_017__id_agm004440384__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aag_017__id_agm004440384__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000754261339658056327322 | 10007542613396580563273226556809127729138193220350408186823625734384052216354556866914550203319663398323361831048387848136958005304033888746272090628099653 | 2025-04-16T17:08:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -23.02899 | [
[
0,
0,
-0.01457288
],
[
1e-8,
-2e-8,
-0.10169472
],
[
5e-8,
-9e-8,
-0.54125555
],
[
0,
1e-8,
0.05656994
],
[
0,
0,
0.02858202
],
[
-5e-8,
1e-7,
0.57237119
]
] | [
[
-0.005604669125377866,
0,
1.2483018251766517e-10
],
[
0,
-0.005604669037996738,
-1.547894263219048e-9
],
[
1.2483018251766517e-10,
-1.547894263219048e-9,
-0.0014618695214953922
]
] | false | null | null | null | null | null | 0.572371 | 0.219174 | null | CO_1276413869397729976050380 | 12764138693977299760503807231879481042829268337878108506788885654292026782800591645351532219972146150496764363163202962517617566380182852137194919530197264 | 5611926461337662650447414213724843304330630108586160838798418353332626306109889090651091671188115721497648422528168026908048448605232037679987200966624696 | [
[
4.996962,
0,
0
],
[
-2.498481,
4.327496,
0.000001
],
[
-0.000001,
0.000002,
11.451361
]
] | [
[
-9.97452e-7,
0.000001994904,
11.422182932172001
],
[
2.498483176956,
1.4424978672179998,
3.681899178858
],
[
-0.0000031660290000843056,
2.885000110928,
7.6443337994950005
],
[
-2.54072e-7,
5.08144e-7,
2.9094701919920003
],
[
2.498482918097,
1... | [
true,
true,
true
] | BiSb3Sn2 | BiSb3Sn2 | A3B2C | [
"Bi",
"Sb",
"Sn"
] | [
0.16666666666666666,
0.5,
0.3333333333333333
] | [
50,
50,
83,
51,
51,
51
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005602451_2_51__id_245360",
"alexandria_3d__file_alex_go_aad_028__id_agm005602451__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000784712416992198261291 | 10007847124169921982612917783336772781269166110688801837383701224789174287789433838349503901727879054399916834109193559084564428658091405337995773412857067 | 2025-04-16T16:07:11 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -53.948642 | [
[
0,
0.12451324,
-0.21004163
],
[
0,
-0.12451324,
0.21004163
],
[
0,
0.28877058,
2e-8
],
[
0,
-0.28877058,
-2e-8
],
[
0,
0.12451327,
0.21004165
],
[
0,
-0.12451327,
-0.21004165
],
[
0,
-0.11378373,
-1e-8
],... | [
[
0.006640253110601376,
0,
0
],
[
0,
0.0022607866904157986,
-3.62007529301229e-10
],
[
0,
-3.62007529301229e-10,
-0.007507316106007182
]
] | false | null | null | null | null | null | 0.46482 | 0.321628 | null | CO_1118003764406292107292618 | 11180037644062921072926188809113352009369491707128343740476245901133534318063968739474852684501076317035344279240875228138637074343731029457557109467688870 | 2512348713654272473245427993647108671818572559943443351569198224248833033759261945989173932327282503583395177538787494076384790703675541130138555945510103 | [
[
3.541476,
0,
0
],
[
-1.770738,
12.737536,
0.000001
],
[
0,
0.000001,
13.848012
]
] | [
[
-0.0000017707379999811055,
2.413368666083,
6.338221433857001
],
[
1.7707397707380002,
10.324168333917001,
7.509791566143001
],
[
8.074968363303016e-18,
5.280906750384,
10.386009414594
],
[
1.770738,
7.456630249616,
3.4620035854060003
],
[
-0.0000... | [
true,
true,
true
] | Cd14Dy6Sc2 | Cd7Dy3Sc | A7B3C | [
"Cd",
"Dy",
"Sc"
] | [
0.6363636363636364,
0.2727272727272727,
0.09090909090909091
] | [
66,
66,
66,
66,
66,
66,
21,
21,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 22 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005994580_2_85__id_295364",
"alexandria_3d__file_alex_go_aad_051__id_agm005994580__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000712516972315813283804 | 10007125169723158132838042770060142066807893568271707442891225086721179723722205611320448301202653588761296858029174940411780010638865652999227599571818925 | 2025-04-16T19:57:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.645432 | [
[
-0.0007039,
0.0007039,
0.00437781
],
[
0.0007039,
0.0007039,
-0.00437781
],
[
0.0007039,
-0.0007039,
0.00437781
],
[
-0.0007039,
-0.0007039,
-0.00437781
],
[
0,
0,
0
],
[
-0.00120026,
0.00120026,
-0.01652124
],
[
0... | [
[
-0.0014840937004889792,
0,
0
],
[
0,
-0.0014840937004889792,
0
],
[
0,
0,
-0.001680186687941964
]
] | false | null | null | null | null | null | 0.016608 | 0.007672 | null | CO_1201893276483054119733246 | 12018932764830541197332463222539066384647904336882617787206778074026159460774900276612236501713143024658951712712498653483723514389847220547190861942193154 | 9975054178121338537435846306722271235297887078749439506969651084983674977686752533720472651225081333730594044434239712213951688962715817168846132633286348 | [
[
7.69573102,
0,
0
],
[
0,
7.69573102,
0
],
[
-3.84786551,
-3.84786551,
6.38055645
]
] | [
[
-2.558948962971743,
2.558948962971743,
5.43067988481584
],
[
6.4068144729717424,
6.4068144729717424,
0.9498765651841605
],
[
2.558948962971743,
-2.558948962971743,
5.43067988481584
],
[
1.2889165470282573,
1.2889165470282573,
0.9498765651841605
],
[
... | [
true,
true,
true
] | Er6PrTb4 | Er6PrTb4 | A6B4C | [
"Er",
"Pr",
"Tb"
] | [
0.5454545454545454,
0.09090909090909091,
0.36363636363636365
] | [
65,
65,
65,
65,
59,
68,
68,
68,
68,
68,
68
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003663851_2_16__id_130137"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000702884285241751366076 | 10007028842852417513660763935171426202372536032618050652811244421762881859353212054962826698604033564853285886103803193891133737992018743486009245896559371 | 2025-04-16T20:08:38 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -53.7683 | [
[
4e-8,
2e-8,
0.36477286
],
[
0,
0,
0
],
[
-4e-8,
-2e-8,
-0.36477286
],
[
0,
0,
0
],
[
0,
0,
0
],
[
2e-8,
1e-8,
0.18455603
],
[
0,
0,
0
],
[
-2e-8,
-1e-8,
-0.18455603
],
[
-2e-8,
-... | [
[
0.0015633866563034048,
0,
3.495245110494625e-10
],
[
0,
0.0015633846964695393,
1.7476225552473124e-10
],
[
3.495245110494625e-10,
1.7476225552473124e-10,
0.0036403103280134947
]
] | false | null | null | null | null | null | 0.364773 | 0.171164 | null | CO_3363054765692031929394682 | 3363054765692031929394682805477237618219336472944213566281645318255962388023898427149142641119227850516959759363875462549769447334819181822619382657395510 | 9937592192092007728042329340955091544267681911357170865316938250803448171982975747880932866147502455679125825151534127888560837162708310699652351312026473 | [
[
4.783309,
0,
0
],
[
0,
4.783306,
0
],
[
0.000002,
0.000001,
20.664353
]
] | [
[
4.7310600000000003e-7,
2.3655300000000001e-7,
4.888214695209
],
[
0.000001,
5e-7,
10.3321765
],
[
0.000001526894,
7.63447e-7,
15.776138304790999
],
[
0,
0,
0
],
[
2.3916545,
2.391653,
0
],
[
2.391655013092,
2.391653256546,
... | [
true,
true,
true
] | Li3Pb12Tl | Li3Pb12Tl | A12B3C | [
"Li",
"Pb",
"Tl"
] | [
0.1875,
0.75,
0.0625
] | [
3,
3,
3,
81,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005902182_2_32__id_207088",
"alexandria_3d__file_alex_go_aad_011__id_agm005902182__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000769934908979385766344 | 10007699349089793857663447962957440050809421548942973464647867784060213950747564620303327310163584519997646408077930340071038366934327718656384218466307359 | 2025-04-16T18:43:26 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -106.444499 | [
[
0,
0,
0
],
[
0.00056762,
0.00101933,
-0.00055374
],
[
0.00056762,
-0.00090361,
0.00072743
],
[
-0.00026344,
-0.00252774,
-0.00379396
],
[
0,
-0.00153827,
0.00102488
],
[
0,
0.00153827,
-0.00102488
],
[
0.00026344,
... | [
[
0.000021633301566149034,
-0.00001507790382557054,
-0.000022630881969738953
],
[
-0.00001507790382557054,
0.00002790243561142345,
-0.00001602186654501456
],
[
-0.000022630881969738953,
-0.00001602186654501456,
0.000014529359433778601
]
] | false | null | null | null | null | null | 0.004567 | 0.001875 | null | CO_7661399768115525229526808 | 7661399768115525229526808641942865355946764727556352039221722626383816021563060519663666457847734478972303464737453454582936193993809284926184533575275291 | 2311903548872259311404789325526616266625284275437063853689091153751363496103688019735745980001260405910913217304388961204093151493130453542699721414103840 | [
[
4.40357738,
-0.07377817,
-0.11073588
],
[
-0.83286166,
6.03394761,
-0.10458579
],
[
-0.83286166,
-2.42045323,
5.5281885
]
] | [
[
2.20178869,
-0.036889085,
-0.05536794
],
[
2.604701470858647,
3.888470930204931,
3.500178314140716
],
[
2.604701470858647,
1.7325438469434797,
4.936572314795858
],
[
0.3373319721119517,
2.189765647767542,
3.2866853116099533
],
[
1.36892703,
3... | [
true,
true,
true
] | B2Tc8V | B2Tc8V | A8B2C | [
"B",
"Tc",
"V"
] | [
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
] | [
23,
43,
43,
43,
43,
43,
43,
43,
43,
5,
5
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003535414_0_0__id_171657",
"alexandria_3d__file_alex_go_aac_044__id_agm003535414__trajectory_0__frame_1",
"alexandria_3d__file_alex_go_aac_044__id_agm003535414__trajectory_1__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000770245234096597634515 | 10007702452340965976345153071111201202475864015161484555878151264039711919658298332996293870418895330400138018949528628912802451595660013963245021265344445 | 2025-04-16T21:37:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.400368 | [
[
-0.00022632,
-0.00024594,
-0.00030702
],
[
-0.000566,
0.00102824,
-0.0004622
],
[
0.00107164,
-0.00047875,
-0.0004622
],
[
-0.00070648,
-0.00076773,
0.00124435
],
[
0.00058884,
0.00063989,
-0.00226495
],
[
0.00018155,
-0.00154... | [
[
-0.00006026756273087168,
-0.000006712243744157374,
0.0000025277706261734013
],
[
-0.000006712243744157374,
-0.00006138496762666031,
0.0000027469100115831626
],
[
0.0000025277706261734013,
0.0000027469100115831626,
-0.00009860877880062497
]
] | false | null | null | null | null | null | 0.002426 | 0.001744 | null | CO_6818234233895802080041043 | 6818234233895802080041043634168936741882685091400341486948064136039670108338995223719548308409447452293827248711842312874146569379466077976462237830412237 | 1457100077274758123135999154825013101197701715483846353923592382884786469308960923984990568771314795207255225670110201113400367630339616755704466248171473 | [
[
6.87622826,
0.28542204,
0.00002974
],
[
-0.28594026,
6.87620673,
0.00002974
],
[
-3.29512418,
-3.58079285,
4.53902544
]
] | [
[
-0.00005522418311159998,
-0.00006001180847089993,
0.0005565784477291999
],
[
3.4379650616150714,
0.14281961474132765,
2.270193541857025
],
[
-0.14284954274015016,
3.4379638166977493,
2.270193541857025
],
[
3.2951587629590366,
3.580830427824136,
0.0001932... | [
true,
true,
true
] | CsLi2NbS4 | CsLi2NbS4 | A4B2CD | [
"Cs",
"Li",
"Nb",
"S"
] | [
0.125,
0.25,
0.125,
0.5
] | [
55,
3,
3,
41,
16,
16,
16,
16
] | 8 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004852026_0_0__id_42163"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000704795665038073327625 | 10007047956650380733276255408070543602142672962677243976610681427214317424006954178997927521902096264348491451387772426849289526362173721973170497012581434 | 2025-04-16T16:51:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -45.589928 | [
[
0.01047069,
0,
0.00194832
],
[
-0.01047069,
0,
-0.00194832
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01749542,
-0.02011245,
0.02061013
],
[
-0.00891111,
0.02011245,
-0.0255237
],
[
0.10579408,
-0.0117299,
0.2474551... | [
[
-0.005960171354411515,
0.0003504426869739529,
0.000511129827616069
],
[
0.0003504426869739529,
-0.000921623372124043,
-0.001883350790310072
],
[
0.000511129827616069,
-0.001883350790310072,
-0.008611983436077362
]
] | false | null | null | null | null | null | 0.269377 | 0.102799 | null | CO_1140227595618195077953739 | 11402275956181950779537394869367203206896192796457093333895675105118381799345298553917530955287797246296664313655466336740876554179954030536600640632865286 | 11953735075854548225890891722111340101792860601186592622131700554332500452035103515120713160716115153656591594111009349566291887283418446725371098185196374 | [
[
3.86316242,
-1e-8,
0.71883461
],
[
1.87424437,
8.65247578,
0.66755668
],
[
-0.09898804,
-0.78160375,
11.27211338
]
] | [
[
4.271135773782652,
6.293955890018566,
3.8564872313514202
],
[
1.3672829762173477,
1.576916129981434,
8.80201743864858
],
[
2.868703395,
4.326237884999999,
0.6931956450000001
],
[
-0.04949402,
-0.390801875,
5.63605669
],
[
2.9062965517695276,
... | [
true,
true,
true
] | Br8Mn2Na2 | Br4MnNa | A4BC | [
"Br",
"Mn",
"Na"
] | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
11,
11,
25,
25,
35,
35,
35,
35,
35,
35,
35,
35
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005739629_2_39__id_280464",
"alexandria_3d__file_alex_go_aad_045__id_agm005739629__trajectory_0__frame_16"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000742643717331026209880 | 10007426437173310262098805237055654666922252149090824958993429674260170219491175748067612861757623851019912022173796813195697998985446580999025706629856134 | 2025-04-16T16:07:32 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -91.934821 | [
[
0.00128195,
0.00330198,
0.0045553
],
[
-0.00350057,
-0.00054079,
0.0045553
],
[
0.00221863,
-0.00276119,
0.0045553
],
[
-0.00106843,
0.00316299,
-0.00392349
],
[
-0.00220502,
-0.00250679,
-0.00392349
],
[
0.00327345,
-0.000656... | [
[
-0.007106656339994947,
0,
0
],
[
0,
-0.007106656339994947,
0
],
[
0,
0,
-0.006979601134372014
]
] | false | null | null | null | null | null | 0.00577 | 0.004123 | null | CO_4597281686879114502742192 | 4597281686879114502742192684306744629157571068932249265112529873500294393256524815449637320783311509494056114774954260951945595917889282417191935728859867 | 6646102029251481122913764102462624664555592076803530893698367296777302672147496281040059280774917700987245110986183288724624331438077109557984158065331922 | [
[
5.27000932,
1e-7,
0
],
[
2.63500457,
4.563962,
0
],
[
2.63500463,
1.5213207,
4.8988254
]
] | [
[
7.0725673592155385,
3.002302673950525,
1.22352009942939
],
[
4.403664570739956,
4.623871868955949,
1.22352009942939
],
[
4.333795850044506,
1.501749657093526,
1.22352009942939
],
[
3.4771768833614067,
3.112036087952884,
3.6711212137964697
],
[
6.... | [
true,
true,
true
] | C3NTi6 | C3NTi6 | A6B3C | [
"C",
"N",
"Ti"
] | [
0.3,
0.1,
0.6
] | [
22,
22,
22,
22,
22,
22,
6,
6,
6,
7
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003568415_1_12__id_139101"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000726742397773008363705 | 10007267423977730083637055040457516263401743623901287490673408731816831007991067384027008166761731741903872970479609116333954399063816260349645154901344287 | 2025-04-16T16:56:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.366475 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.11034596
],
[
0,
0,
-0.11034596
],
[
0,
0,
0.11034596
],
[
0,
0,
-0.1103... | [
[
0.0008724471084230666,
2.3093583765768055e-10,
0
],
[
2.3093583765768055e-10,
0.0008724466715174277,
0
],
[
0,
0,
-0.0013756816454477125
]
] | false | null | null | null | null | null | 0.110346 | 0.044138 | null | CO_8331061228417209105549746 | 8331061228417209105549746608213270926809526215796126450255389411052954469839010633114580624535328875716562391832135268467441855678997328925540211023804873 | 545976440318465716630823103817059282012457343077610421904562865032689438741127798637402194663032878540578887315573443787971426157176881854087288434934499 | [
[
4.369896,
0,
0
],
[
-2.184947,
3.78444,
0
],
[
0,
0,
9.662502
]
] | [
[
2.1849505182809996,
1.26147873852,
2.4156255
],
[
-0.0000015182810002567493,
2.52296126148,
7.2468765
],
[
0,
0,
0
],
[
0,
0,
4.831251
],
[
0,
0,
7.2468765
],
[
0,
0,
2.4156255
],
[
2.1849505182809996,
1.261478... | [
true,
true,
true
] | H6Ca2Rb2 | CaH3Rb | A3BC | [
"Ca",
"H",
"Rb"
] | [
0.2,
0.6,
0.2
] | [
37,
37,
20,
20,
1,
1,
1,
1,
1,
1
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005759266_2_7__id_310525"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000712570863937570984296 | 100071257086393757098429674351287910665330686627410847261288915008000063127521771186977468363107840702019922960865540638348679381689447145697119748058883 | 2025-04-16T20:04:36 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -13.158846 | [
[
0,
0,
0
],
[
0,
0,
0.0057224
],
[
0,
0,
-0.0057224
]
] | [
[
-0.00232411261758439,
0,
0
],
[
0,
0.00436095044659386,
0
],
[
0,
0,
0.004373956422170757
]
] | false | null | null | null | null | null | 0.005722 | 0.003815 | null | CO_2582522038906341885522615 | 2582522038906341885522615729801774887926341556409432210598278167435627878330411012861574147108678550566503043131093802395609156945966137321959497847292822 | 630977867644552804609798161002390110267102900406522721935571129940026790504902897287611534123900797556599048456470194984199121974139731127385852147114462 | [
[
-1.55158625,
1.96727196,
5.77548143
],
[
1.55158625,
-1.96727196,
5.77548143
],
[
1.55158625,
1.96727196,
-5.77548143
]
] | [
[
0,
0,
5.77548143
],
[
0,
0,
9.292726403434651
],
[
0,
0,
2.2582364565653488
]
] | [
true,
true,
true
] | Al2La | Al2La | A2B | [
"Al",
"La"
] | [
0.6666666666666666,
0.3333333333333333
] | [
57,
13,
13
] | 3 | 2 | 3 | [
1,
1,
1
] | [
"sAlex__agm005421549_2_13__id_390668"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000755580657758139358882 | 10007555806577581393588822839435680263362213941765776249378144088663712142952611537378018166765818060131009885774531797788519844195680795307376386227531782 | 2025-04-16T17:45:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.833895 | [
[
0,
0,
0.00055469
],
[
0,
0,
-0.00055469
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.00005817169517394571,
0,
0
],
[
0,
0.00005817169517394571,
0
],
[
0,
0,
-0.0002798068478718373
]
] | false | null | null | null | null | null | 0.000555 | 0.000277 | null | CO_7071355219950178332379967 | 7071355219950178332379967171551113128764853421101353170345240042674597000320788684470437475126273878435643338942742761749861437101264533890682678693874401 | 3344508223566539935480143168512154024416122486157439235582009012497065912956378982166434071610582070832440505413884573125318104458778382514169277801108462 | [
[
4.50554452,
0,
0
],
[
2.25277226,
3.90191601,
0
],
[
2.25277226,
1.30063867,
3.87331031
]
] | [
[
4.505546750244537,
2.6012786276322832,
3.805323759652003
],
[
4.5055422897554624,
2.6012760523677168,
0.0679865503479967
],
[
0,
0,
0
],
[
4.50554452,
2.60127734,
1.936655155
]
] | [
true,
true,
true
] | H2AcAs | AcAsH2 | A2BC | [
"Ac",
"As",
"H"
] | [
0.25,
0.25,
0.5
] | [
1,
1,
89,
33
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001945659_0_0__id_379237",
"alexandria_3d__file_alex_go_aae_048__id_agm001945659__trajectory_0__frame_8",
"alexandria_3d__file_alex_go_aae_048__id_agm001945659__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aae_048__id_agm001945659__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000727008004790217364553 | 10007270080047902173645538329059478774378990263232425178282954743261825790128568047667826454156606355735024342091574086793763564253038833172069022074676488 | 2025-04-16T17:15:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -24.680456 | [
[
0,
0,
2.27271392
],
[
0,
0,
-1.06301522
],
[
0,
0,
0.07948083
],
[
0,
0,
-1.28917954
]
] | [
[
0.029989615605555592,
0,
6.241509125883259e-12
],
[
0,
0.029989615605555592,
6.241509125883259e-12
],
[
6.241509125883259e-12,
6.241509125883259e-12,
-0.010068530136175109
]
] | false | null | null | null | null | null | 2.272714 | 1.176097 | null | CO_1166080614529459805693790 | 11660806145294598056937900415859561512722336293739918078375576806606571716972426620949246238490115549441033651996500040953186770616887796718368548918305058 | 13222373503681848195727078157801105191749220284209046554660792691314609718217574447429885748358119940072502994024101244925902772281508542754778358875759294 | [
[
3.86617996,
0,
0
],
[
1.93308998,
3.34821006,
0
],
[
1.93308998,
1.11607002,
10.89951352
]
] | [
[
1.9330899606691003,
1.1160700088392999,
7.6587796942713835
],
[
1.9330899993309,
1.1160700311607004,
3.147265483518397
],
[
5.79926800691002,
3.34820894392998,
10.823229568795684
],
[
3.86617996,
2.23214004,
5.619498153901016
]
] | [
true,
true,
true
] | HoPaY2 | HoPaY2 | A2BC | [
"Ho",
"Pa",
"Y"
] | [
0.25,
0.25,
0.5
] | [
39,
39,
67,
91
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005108697_2_39__id_339560"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000757813515187098913316 | 10007578135151870989133169769411625789188839712859358179596106055506477315754038033963299279766910189298482046531946549462243210125338892650041040439656821 | 2025-04-16T17:14:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.109506 | [
[
0.02740031,
0.00526577,
0.01161002
],
[
-0.02740031,
0.00526577,
-0.01161002
],
[
0.02740031,
-0.00526577,
0.01161002
],
[
-0.02740031,
-0.00526577,
-0.01161002
],
[
0.02283804,
0.00590989,
0.00301086
],
[
0.02335496,
-0.01059... | [
[
0.0006496112890976471,
0,
0.0006689791787529747
],
[
0,
0.00014693598504917095,
0
],
[
0.0006689791787529747,
0,
0.0002952964634846331
]
] | false | null | null | null | null | null | 0.030221 | 0.021633 | null | CO_6608264099437601793585788 | 6608264099437601793585788906014702105096896778364737497065478278152246537331080414539406532992380076500230765258206540461474676189701747554826713330702896 | 12827468526621033304180147125996777110991796727187482222945776143945352046638075128316473300899263915983230596979267359062124463305694613660066459276961640 | [
[
8.85171679,
0,
1.56760763
],
[
0,
7.97591604,
0
],
[
1.7270198,
0,
8.63707807
]
] | [
[
8.820573278342813,
7.203867067840619,
4.753003082686708
],
[
5.320511806657185,
3.215909047840619,
1.9169473973132922
],
[
5.258224783342813,
4.760006992159382,
8.287738302686707
],
[
1.7581633116571862,
0.7720489721593813,
5.451682617313292
],
[
... | [
true,
true,
true
] | Hg2In12Pb2Tl4 | HgIn6PbTl2 | A6B2CD | [
"Hg",
"In",
"Pb",
"Tl"
] | [
0.1,
0.6,
0.1,
0.2
] | [
81,
81,
81,
81,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
80,
80,
82,
82
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004972816_2_64__id_2318",
"alexandria_3d__file_alex_go_aab_000__id_agm004972816__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000797114245127013547101 | 10007971142451270135471011557816152839316289488444752755446366364558839318127750216681510383904294212852207386815957165295302193960071136803785705598078600 | 2025-04-16T18:16:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -30.989362 | [
[
0,
0,
0
],
[
0.45531926,
-0.69414082,
0.73784392
],
[
-0.45531926,
0.69414082,
-0.73784392
],
[
0.20883406,
0.14782382,
-0.02178433
],
[
-0.20883406,
-0.14782382,
0.02178433
],
[
0.44697754,
-0.22571125,
0.76009964
],
... | [
[
0.004279028567135612,
-0.0009657548424513874,
-0.0008196221677135087
],
[
-0.0009657548424513874,
0.010072219666981673,
-0.001920909024663756
],
[
-0.0008196221677135087,
-0.001920909024663756,
0.00487214259567855
]
] | false | null | null | null | null | null | 1.110658 | 0.524718 | null | CO_6194286767255402295268581 | 6194286767255402295268581101217802720913566761812800084071242739582873020450685698443557606899426742330713925322663726117518020684957827359503581471768243 | 3550851479301937269078488577459595648198011405690043658188707534427279497230858602396061475207228334113159743813346897403758815812707802165029991982177929 | [
[
4.86127571,
-0.17947616,
-0.29298095
],
[
-0.03315719,
6.38181835,
-4.55725225
],
[
-0.56175263,
0.93584983,
10.66281354
]
] | [
[
-0.56174813597896,
0.93584234320136,
10.66272823749168
],
[
2.344236196511151,
2.392867046287823,
5.89164560152541
],
[
1.9221403667888197,
4.745307192565406,
-0.07926785498267117
],
[
-0.5814442343476184,
4.6945900741841085,
-0.27245644635222105
],
... | [
true,
true,
true
] | Cl8Pd2Rb | Cl8Pd2Rb | A8B2C | [
"Cl",
"Pd",
"Rb"
] | [
0.7272727272727273,
0.18181818181818182,
0.09090909090909091
] | [
37,
46,
46,
17,
17,
17,
17,
17,
17,
17,
17
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005999642_2_138__id_265099",
"alexandria_3d__file_alex_go_aad_038__id_agm005999642__trajectory_0__frame_111"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000745503312956920107123 | 10007455033129569201071238503572517946111917054183814919867686868059640034528884544550791812273674738127939578828386013278356684733519551485037756548726083 | 2025-04-16T20:33:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -31.412699 | [
[
0,
0,
0.03699189
],
[
0,
0,
-0.03699189
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
1e-8,
-0.14976622
],
[
0,
-1e-8,
0.14976622
],
[
0,
0,
0
],
[
0,
1e-8,
-0.08402924
],
[
0,
-1e-8,
0.... | [
[
-0.005102664446518929,
0,
0
],
[
0,
-0.005102662218300172,
-5.367697848259602e-10
],
[
0,
-5.367697848259602e-10,
0.00703508370030511
]
] | false | null | null | null | null | null | 0.149766 | 0.054157 | null | CO_8996575577101966736670097 | 8996575577101966736670097945018160712931772024219879201020827603148028023526224071456859177402700293450244708559320582689462807649986272541542592923407196 | 4098710080484716124824101849588713841228775237647269231566883519947599589922584953097892241478053782093464748191861568458490031863817881109614007771214630 | [
[
4.45478108,
0,
0
],
[
0,
4.45478011,
3e-8
],
[
0,
-9.2e-7,
12.73284179
]
] | [
[
2.22739054,
-2.3068760800000001e-7,
3.1927269734538464
],
[
0,
2.227389365687608,
9.540114831546154
],
[
2.22739054,
2.227390055,
1.5e-8
],
[
0,
0,
0
],
[
2.22739054,
-8.150023136e-7,
11.279669040818222
],
[
0,
2.2273899500023... | [
true,
true,
true
] | Ga5Ge3Rb2 | Ga5Ge3Rb2 | A5B3C2 | [
"Ga",
"Ge",
"Rb"
] | [
0.5,
0.3,
0.2
] | [
37,
37,
31,
31,
31,
31,
31,
32,
32,
32
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005636416_2_29__id_297687"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000781927556402241128879 | 10007819275564022411288791312545933444495572978362584869434286999014337534483259313754929300704004598562917022154833390268460319607868939077322749562807939 | 2025-04-16T20:35:09 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.881308 | [
[
0,
0,
-0.89265744
],
[
0,
0,
0.89265744
],
[
0,
0,
-0.48898396
],
[
0,
0,
0
],
[
0,
0,
0.48898396
],
[
9e-8,
0.73290715,
-0.24212401
],
[
0.63471609,
-0.36645358,
-0.24212401
],
[
0,
0,
0
... | [
[
-0.0001897646963842153,
-1.8724527377649774e-11,
0
],
[
-1.8724527377649774e-11,
-0.00018976473383327004,
0
],
[
0,
0,
0.014918606637803214
]
] | false | null | null | null | null | null | 0.892657 | 0.528177 | null | CO_4324708240844537957838701 | 4324708240844537957838701906622927925729837036904119037263945824401999781273255897410693926770990770893066455537839884574212490617660554553523189626634015 | 7941141539727718073296597641563321184457408517574670463391612572989115745605644606424578197071215577423443400435949371542528675159788940684410409365396758 | [
[
4.99379096,
-3e-8,
0
],
[
-2.49689495,
4.32475033,
0
],
[
0,
0,
7.2117501
]
] | [
[
-0.00000214356197014709,
2.8831683182501195,
4.239823077130487
],
[
2.49689815356197,
1.4415819817498798,
2.9719270228695116
],
[
-0.00000214356197014709,
2.8831683182501195,
1.798484341430751
],
[
0,
0,
0
],
[
2.49689815356197,
1.44158198174... | [
true,
true,
true
] | C2H9Ho3 | C2H9Ho3 | A9B3C2 | [
"C",
"H",
"Ho"
] | [
0.14285714285714285,
0.6428571428571429,
0.21428571428571427
] | [
6,
6,
67,
67,
67,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006194117_2_34__id_529414"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000716034029375882897605 | 10007160340293758828976058080163128568406796882350227044535929201835918145425303956447588170995799500038668214482575367112736185394545650248616232779574786 | 2025-04-16T18:52:09 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.197193 | [
[
-0.07519196,
0.15022786,
0.43908543
],
[
-1.31237078,
0.01609573,
0.00052752
],
[
0.00190313,
-0.06011297,
-0.06533314
],
[
-0.44954078,
-0.23578997,
-0.17364119
],
[
0.04009946,
0.57095803,
0.00908105
],
[
0.39885002,
-0.2415... | [
[
0.017464722850610705,
-0.0018848937943508905,
0.00031472808518964506
],
[
-0.0018848937943508905,
-0.00383852356859956,
-0.0025475509609932763
],
[
0.00031472808518964506,
-0.0025475509609932763,
0.002441186501677356
]
] | false | null | null | null | null | null | 1.319023 | 0.569573 | null | CO_2218629190465528437836957 | 2218629190465528437836957706525335726380051710300722850602482028357205484636267934317386088197771018255281606735958941860320000827634607295932359163777520 | 13284063151307189586062767781788080280778026037821897819623579214951186989852358292331842777550662834657018796638238515133989634133795955282568036656796757 | [
[
2.59504731,
-0.01263069,
-0.21091201
],
[
-0.17463814,
1.45218729,
-2.0038831
],
[
-10.5294567,
1.82731899,
23.66682659
]
] | [
[
-2.0902157375293076,
0.9558610142681199,
4.9508905172392925
],
[
-7.785097432018656,
3.1289710111004054,
20.736482502928506
],
[
-9.433592678916483,
1.1890901273842347,
19.788592519059634
],
[
-0.6939966747530942,
1.2355182287132087,
2.0605342577334254
... | [
true,
true,
true
] | H8P2 | H4P | A4B | [
"H",
"P"
] | [
0.8,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
15,
15
] | 10 | 2 | 3 | [
1,
1,
1
] | [
"sAlex__agm006199025_2_162__id_538491"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000772575880432987189128 | 10007725758804329871891283947339375334586919200241125072066747535421712152222251126769027571064217892226991391779799886003635094803085618942468488950705263 | 2025-04-16T20:47:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -16.837175 | [
[
0,
0,
-0.16853517
],
[
0,
0,
-0.16853517
],
[
0,
0,
0.04230977
],
[
0,
0,
0.29476057
]
] | [
[
-0.025314361234249266,
0,
0
],
[
0,
-0.025314361234249266,
0
],
[
0,
0,
-0.010665222272103697
]
] | false | null | null | null | null | null | 0.294761 | 0.168535 | null | CO_1945689041947077077318438 | 1945689041947077077318438729812716237577486319300724814830548624493735006103142003152029067861227161677345651200784484202901774223273316651776816551997977 | 3602875707648876598270340102323066390575722161942308682066670246013048662414664828361111099601252614117950900799255167343157139848831591290846787629817318 | [
[
-1.8762037,
1.8762037,
5.7776695
],
[
1.8762037,
-1.8762037,
5.7776695
],
[
1.8762037,
1.8762037,
-5.7776695
]
] | [
[
1.8762037,
0,
0.3086768462798801
],
[
0,
1.8762037,
0.3086768462798801
],
[
-2.875738769139957e-17,
2.875738769139957e-17,
3.1352428787970203
],
[
-1.5035713484877533e-17,
1.5035713484877533e-17,
7.80498404885583
]
] | [
true,
true,
true
] | Li2PrRh | Li2PrRh | A2BC | [
"Li",
"Pr",
"Rh"
] | [
0.5,
0.25,
0.25
] | [
3,
3,
59,
45
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005725532_2_25__id_198850",
"alexandria_3d__file_alex_go_aad_007__id_agm005725532__trajectory_0__frame_2"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000784307979232093464161 | 10007843079792320934641615714074729076259298203490393384246884750978527026991760199129177995702850495401091822143972849045208983159232738258532461545418150 | 2025-04-16T21:52:07 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -21.754881 | [
[
0,
0,
0
],
[
-0.0000794,
-0.00284156,
-0.00022919
],
[
0.0000794,
0.00284156,
0.00022919
],
[
-0.00078212,
-0.00237836,
-0.00225967
],
[
0.00078212,
0.00237836,
0.00225967
],
[
-0.00024537,
-0.00106648,
-0.00070888
],
... | [
[
0.000005786590491734131,
0.000011745549620243217,
-0.00001734958533230895
],
[
0.000011745549620243217,
-0.000007035903441389176,
0.00003393720410977551
],
[
-0.00001734958533230895,
0.00003393720410977551,
-0.000038340379707530435
]
] | false | null | null | null | null | null | 0.003373 | 0.002151 | null | CO_1078207786067346782032849 | 10782077860673467820328490106601255256534494832664918152116726300189266459717572770288123547906298539095680606756001119971985947775950306477985261470776404 | 12339985049802333220442705670447605732719108819548244513248092513174209542794008180655932291145575146817792549293794560843142776112341499665085408766612582 | [
[
6.82294525,
0.00013089,
-2.36155569
],
[
-1.29937857,
7.38960745,
-3.75496268
],
[
-1.44905918,
-2.13169287,
6.85109337
]
] | [
[
0,
0,
0
],
[
0.6866794493259215,
1.234458256976138,
1.9838352834959514
],
[
3.3878280506740786,
4.023587213023861,
-1.2492602834959514
],
[
-0.9165521381578866,
5.453753070581189,
-2.6486840883075757
],
[
4.991059638157887,
-0.195707600581189... | [
true,
true,
true
] | Br2Cl4Os | Br2Cl4Os | A4B2C | [
"Br",
"Cl",
"Os"
] | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
76,
35,
35,
17,
17,
17,
17
] | 7 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005975878_0_0__id_264553",
"alexandria_3d__file_alex_go_aad_037__id_agm005975878__trajectory_2__frame_17"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000708197684329681329225 | 10007081976843296813292252000205027065484902125437175707939862868024908570269940412049038224136560016891786431499145089422059824249441552895030143177429045 | 2025-04-16T17:27:48 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -65.356623 | [
[
0.00875362,
-0.00505555,
0
],
[
-0.00875362,
0.00505555,
0
],
[
0,
0,
0
],
[
-0.00823521,
-0.21024589,
0.79310119
],
[
0.01478356,
0.02559757,
-0.79718469
],
[
0.00823521,
0.21024589,
-0.79310119
],
[
-0.17799221,
... | [
[
0.03053609338374388,
-0.00008854880177265411,
0.0005999379640929036
],
[
-0.00008854880177265411,
0.030433912383300708,
0.001038785923095652
],
[
0.0005999379640929036,
0.001038785923095652,
0.0231279630778145
]
] | false | null | null | null | null | null | 0.820537 | 0.414029 | null | CO_2300879830414120860554738 | 2300879830414120860554738626057723672113293658954222541003087879296898834042536399963434896100175657005094721423939770733317860281527618670997755249214730 | 6553200660649282986753812489187030876314977402396766122887330595368621730696165985591914272387501777443911362126665263956907908772753466181522765536525764 | [
[
6.56268197,
-0.03951606,
0.54651009
],
[
-3.31397114,
5.66462281,
0.54651009
],
[
0.04398658,
0.07616228,
12.62918602
]
] | [
[
-0.023157337061899153,
3.764053991979445,
0.54651009
],
[
3.2718681670618994,
1.8610527580205556,
0.54651009
],
[
0,
0,
0
],
[
4.084371455979026,
3.3981142687343846,
3.652662331057376
],
[
2.4753759330193414,
4.286085961639847,
10.6297192... | [
true,
true,
true
] | CeEr3La2Y6 | CeEr3La2Y6 | A6B3C2D | [
"Ce",
"Er",
"La",
"Y"
] | [
0.08333333333333333,
0.25,
0.16666666666666666,
0.5
] | [
57,
57,
58,
39,
39,
39,
39,
39,
39,
68,
68,
68
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004631579_1_248__id_93191"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000799778525235089446106 | 10007997785252350894461068182950043194157472857278768305910088045294500591391398763309046989117588318910763686798903710111931596590066022760584759887608641 | 2025-04-16T16:51:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.431945 | [
[
0,
0,
0.00953478
],
[
0,
0,
-0.00953478
],
[
0,
0,
0.00235037
],
[
0,
0,
-0.00235037
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0007594515075325708,
0,
0
],
[
0,
0.0007594515075325708,
0
],
[
0,
0,
0.0007633242890470719
]
] | false | null | null | null | null | null | 0.009535 | 0.003962 | null | CO_1045952503831233046394958 | 10459525038312330463949588227832991161624459552379080283091061205003584918457070620803315414080789218220363362101807811455870789012844577648079674365292719 | 4108480719912477026197997124716122166158135333596728918063246635855399671479877968891820981118878394999038211753637222205518158884228390395099600151071437 | [
[
4.08643465,
0,
0
],
[
0,
4.08643465,
0
],
[
0,
0,
7.24400895
]
] | [
[
2.043217325,
0,
4.800643269292614
],
[
0,
2.043217325,
2.443365680707386
],
[
2.043217325,
0,
1.0951734680508929
],
[
0,
2.043217325,
6.1488354819491065
],
[
2.043217325,
2.043217325,
3.622004475
],
[
0,
0,
3.622004475
]... | [
true,
true,
true
] | P2Pb2Ru2 | PPbRu | ABC | [
"P",
"Pb",
"Ru"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
15,
15,
82,
82,
44,
44
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001018819_2_4__id_144311",
"alexandria_3d__file_alex_go_aac_025__id_agm001018819__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000771700685984201874344 | 10007717006859842018743443118795270411029341050621494425890037954519352776553697873799123549621468564116205893190926562402406719042467315047199118035527901 | 2025-04-16T17:10:51 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.525848 | [
[
0,
0,
0.00236234
],
[
0,
0,
-0.00236234
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.005509678636798643,
0,
0
],
[
0,
-0.004359631185051431,
0
],
[
0,
0,
-0.00534470733053403
]
] | false | null | null | null | null | null | 0.002362 | 0.001181 | null | CO_1264325018495143107134686 | 1264325018495143107134686933241256558424876768557047389539609696952539171382410836095883239798039680384555690067340165108507027651870428147192708049460630 | 1264325018495143107134686933241256558424876768557047389539609696952539171382410836095883239798039680384555690067340165108507027651870428147192708049460630 | [
[
3.03516,
0,
0
],
[
0,
3.064299,
0
],
[
0,
0,
5.240512
]
] | [
[
0,
0,
0.05577141528832
],
[
0,
0,
2.5644845847116797
],
[
1.51758,
1.5321495,
1.310128
],
[
1.51758,
1.5321495,
3.930384
]
] | [
true,
true,
true
] | Co2NiSe | Co2NiSe | A2BC | [
"Co",
"Ni",
"Se"
] | [
0.5,
0.25,
0.25
] | [
27,
27,
28,
34
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004015121_2_8__id_437939",
"alexandria_3d__file_alex_go_aag_042__id_agm004015121__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000751034648672297778904 | 10007510346486722977789043730714862347560581700707071472270614077151688384926662241411469743950820354335324599484703712192597017129357257064791227962577422 | 2025-04-16T21:17:28 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -12.344141 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.001936075042994411,
-0.0006818140870477493,
0
],
[
-0.0006818140870477493,
-0.0019877677271372155,
0
],
[
0,
0,
-0.0010029733046520311
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_9310103798998675689593312 | 9310103798998675689593312502035236903076931610666780261411797525614999322707204457488619260549050593804251248000343938306972529271713144196832291279588403 | 8428031222147655633136532865681381780117781872961711448225067673231945533093276636004095021098848781575094927493196340623330664566213705091854671003917704 | [
[
4.88837037,
0,
0
],
[
-0.18517629,
4.88486178,
0
],
[
0,
0,
3.40011826
]
] | [
[
0,
0,
0
],
[
2.3515970399999997,
2.44243089,
0
],
[
2.444185185,
0,
1.70005913
],
[
-0.092588145,
2.44243089,
1.70005913
]
] | [
true,
true,
true
] | CdCl2Fe | CdCl2Fe | A2BC | [
"Cd",
"Cl",
"Fe"
] | [
0.25,
0.5,
0.25
] | [
17,
17,
26,
48
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004220791_2_12__id_430562",
"alexandria_3d__file_alex_go_aag_035__id_agm004220791__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000719735808210588992251 | 10007197358082105889922516291793633363923300672159372041883284432857273554890048273662588856562996307111682204560814595380574129882103008503399932066879622 | 2025-04-16T19:57:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -41.89232 | [
[
0,
0,
0
],
[
0.24061916,
0.00378445,
-0.60018698
],
[
-0.24061916,
-0.00378445,
0.60018698
],
[
-0.00473544,
0.05763879,
0.01180942
],
[
0.00473544,
-0.05763879,
-0.01180942
],
[
-0.2368716,
0.27553952,
0.5908277
],
[
... | [
[
-0.00863247649506583,
0.006435607935566751,
-0.00815872626045
],
[
0.006435607935566751,
0.01816018975827512,
-0.01605276597230447
],
[
-0.00815872626045,
-0.01605276597230447,
0.008447719342728786
]
] | false | null | null | null | null | null | 0.693619 | 0.330078 | null | CO_4574734647113262626677382 | 4574734647113262626677382439774992992900871456795336683970052885676342875841122488621219271301771036550759999676072553050766974648550722108364835471706798 | 8670904568212494200002939757172071116100265503521898380290532239146394086053689107464582725631271229743715099536085376006371386229253664744769685393584836 | [
[
3.34373365,
-0.00006798,
1.3405661
],
[
1.63678136,
5.45067418,
0.75757215
],
[
-0.21904784,
-0.11777648,
5.3868785
]
] | [
[
0,
0,
0
],
[
3.272103852775518,
2.1208381127637725,
6.35939858406748
],
[
1.489363317224482,
3.2119916072362273,
1.12561816593252
],
[
2.432226984402363,
4.4611097578280114,
3.6140692038109425
],
[
2.3292401855976372,
0.8717199621719884,
... | [
true,
true,
true
] | H4Pd4Tm | H4Pd4Tm | A4B4C | [
"H",
"Pd",
"Tm"
] | [
0.4444444444444444,
0.4444444444444444,
0.1111111111111111
] | [
69,
1,
1,
1,
1,
46,
46,
46,
46
] | 9 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006044421_2_47__id_310860"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000751589795994593883822 | 10007515897959945938838228284872798305470044132261897034009809930440597012575508912156367476084368358112329129195096968810224532360261273659753671226778398 | 2025-04-16T20:25:58 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -87.238834 | [
[
0.00064807,
-0.00061319,
0
],
[
-0.00064807,
-0.00061319,
0
],
[
-0.00064807,
0.00061319,
0
],
[
0.00064807,
0.00061319,
0
],
[
0.00223869,
0.00092238,
0.00105669
],
[
-0.00223869,
0.00092238,
-0.00105669
],
[
-0.0... | [
[
0.000019529788160543854,
0,
0
],
[
0,
-0.00008857841773345643,
0
],
[
0,
0,
-0.000057405069332540845
]
] | false | null | null | null | null | null | 0.003641 | 0.002454 | null | CO_1212190763469061512234165 | 12121907634690615122341656862694996052523962439542601161026225389270960229171517540822342270488060658535094969629989182233350760077874624450416835153359614 | 12489387858820904097314540631220318055408210231628708081177642756747032631647279894449995876450604802824526707139496266235988694686118361421571879569255901 | [
[
6.42783957,
0,
0
],
[
0,
6.95762449,
0
],
[
0,
0,
9.51007297
]
] | [
[
4.079966907499674,
3.8829472550265476,
2.3775182425
],
[
5.561792447500325,
0.40413501002654795,
2.3775182425
],
[
2.347872662500325,
3.0746772349734517,
7.1325547275
],
[
0.8660471224996745,
6.553489479973452,
7.1325547275
],
[
1.112734428125156... | [
true,
true,
true
] | Co4Ho8La4 | CoHo2La | A2BC | [
"Co",
"Ho",
"La"
] | [
0.25,
0.5,
0.25
] | [
57,
57,
57,
57,
67,
67,
67,
67,
67,
67,
67,
67,
27,
27,
27,
27
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005724929_0_0__id_288565",
"alexandria_3d__file_alex_go_aad_048__id_agm005724929__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aad_048__id_agm005724929__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000801877208127601051732 | 10008018772081276010517322365048198029636582318285942405905410277167862739652952203331454373900360849543967625529397815000788357849353459637644590497393467 | 2025-04-16T21:13:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -153.314907 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00190345
],
[
0,
0,
0.00190345
],
[
0,
0,
-0.00190345
],
[
0,
0,
0.00190345
],
[
0,
0,
-0.00110226
],
[
0... | [
[
-0.000009703305988972275,
0,
0
],
[
0,
-0.000009703305988972275,
0
],
[
0,
0,
-0.000006622004005215353
]
] | false | null | null | null | null | null | 0.002144 | 0.001287 | null | CO_1054745249025627738930664 | 10547452490256277389306640403292555599320272356417275589665150797293018301849924361974805080615465795210632484819560285773609190462986984876224534149472321 | 6398610405184066559015983330365677095831731899914377101484720828527180423333816113780027660609042728990924021543967623199794043223840012014056492598454330 | [
[
3.23121036,
0,
0
],
[
-1.61560468,
2.79831017,
0
],
[
0,
0.000001,
22.14781663
]
] | [
[
1.6156069622716802,
0.93276987389661,
16.610862472500003
],
[
-0.0000012822716799476552,
1.8655412961033901,
5.5369541575
],
[
0,
0,
0
],
[
0,
5e-7,
11.073908315
],
[
-0.0000012822716799476552,
1.8655419224493202,
19.409148962086817
],
... | [
true,
true,
true
] | Hf6N8Na2 | Hf3N4Na | A4B3C | [
"Hf",
"N",
"Na"
] | [
0.375,
0.5,
0.125
] | [
11,
11,
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
7,
7,
7,
7
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006042600_0_0__id_251761"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000876047820100417743248 | 10008760478201004177432485217918014663823771875259258539573778662320559329266360841081413720809427842918486582568765692406033342597544153082900055178796794 | 2025-04-16T16:49:41 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -56.273023 | [
[
-0.00091231,
-0.00056103,
0.00292012
],
[
0.00091231,
0.00056103,
-0.00292012
],
[
-0.00079075,
-0.00048628,
0.00253103
],
[
0.00079075,
0.00048628,
-0.00253103
],
[
0,
0,
0
],
[
-0.0003398,
-0.00020896,
0.00108763
],
... | [
[
0.00022412296206188656,
0.0000024760066702378887,
-0.000012887393145014242
],
[
0.0000024760066702378887,
0.00022161924309112977,
-0.000007925224869190652
],
[
-0.000012887393145014242,
-0.000007925224869190652,
0.0002613462551905938
]
] | false | null | null | null | null | null | 0.00311 | 0.00199 | null | CO_9868141519575075622287467 | 9868141519575075622287467934357669467602656398048299402162350765063052236237612097289811134057269284688663318153053820341181174148056926809585467901354419 | 7705978014960903259435435679267938961885411845632460469541445086669405817657933976427483482099084093003117705929930046772874365049338835799813657763395266 | [
[
4.19407654,
1e-8,
1.31032544
],
[
1.89234994,
3.74289792,
1.31032544
],
[
-0.01826511,
-0.01123278,
7.42579869
]
] | [
[
5.278267710319366,
3.245913862403405,
5.207402628203084
],
[
0.7898936596806357,
0.48575128759659525,
4.839046941796916
],
[
3.734326175931488,
2.2964544595290644,
2.7818950835197422
],
[
2.3338351940685116,
1.4352106904709356,
7.264554486480257
],
[... | [
true,
true,
true
] | GaIr2Ti4 | GaIr2Ti4 | A4B2C | [
"Ga",
"Ir",
"Ti"
] | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
22,
22,
22,
22,
31,
77,
77
] | 7 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006002564_0_0__id_200150",
"alexandria_3d__file_alex_go_aad_008__id_agm006002564__trajectory_2__frame_1"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000841051102862935148771 | 10008410511028629351487713961003628786707804745101346919783419021907333450081789389541475357673893606076444381080773926061748052579303332014215295564313152 | 2025-04-16T17:11:55 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -68.983681 | [
[
0,
0,
-0.00391277
],
[
0,
0,
-0.00319889
],
[
0,
0.00096886,
-0.00145996
],
[
0.00083905,
-0.00048443,
-0.00145996
],
[
-0.00083905,
-0.00048443,
-0.00145996
],
[
0,
0,
0.00507257
],
[
0,
-0.00132065,
0.002... | [
[
-0.00004329153796125597,
0,
0
],
[
0,
-0.00004329153796125597,
0
],
[
0,
0,
-0.000016657214724974722
]
] | false | null | null | null | null | null | 0.005073 | 0.002505 | null | CO_6100927535073124486601548 | 6100927535073124486601548665725158013986554484910114295157473601673176835886588851114493793423500661726375426678480348993506951056218794115265188467810102 | 9283657127337674756399265872519102271839868033657266985335841532209725847184515339414320588753844322347520892899217418154094911626133981628595324989024623 | [
[
9.13049742,
0,
0
],
[
4.56524871,
7.90724271,
0
],
[
4.56524871,
2.63574757,
7.49333627
]
] | [
[
9.13049742,
5.27149514,
6.581218529870961
],
[
9.13049742,
5.27149514,
0.9250414971939086
],
[
4.5652486643475125,
5.227660891960028,
3.764216104810449
],
[
6.809911469791788,
1.3397908694837724,
3.764216104810449
],
[
2.320585858903237,
1.33... | [
true,
true,
true
] | CaSmTb4Te8 | CaSmTb4Te8 | A8B4CD | [
"Ca",
"Sm",
"Tb",
"Te"
] | [
0.07142857142857142,
0.07142857142857142,
0.2857142857142857,
0.5714285714285714
] | [
20,
65,
65,
65,
65,
62,
52,
52,
52,
52,
52,
52,
52,
52
] | 14 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004920862_2_1__id_53928",
"alexandria_3d__file_alex_go_aab_033__id_agm004920862__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000844747501403596678159 | 10008447475014035966781593193176739402477472930740541125233591423756325311488428978209258460984205390504071648866414222111584104096935007672335396591112316 | 2025-04-16T17:44:43 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -107.939061 | [
[
0,
0,
0
],
[
0.0146036,
-0.3025958,
0.16494799
],
[
-0.0146036,
0.3025958,
-0.16494799
],
[
-0.00103144,
-0.35506754,
-0.18820213
],
[
0.03231914,
-0.49931456,
0.10370269
],
[
-0.02350161,
-0.12320944,
-0.47466738
],
[... | [
[
0.009003115089020278,
0.00034802373081788016,
0.00010167066344949129
],
[
0.00034802373081788016,
0.011917324140247498,
-0.0006575619574787895
],
[
0.00010167066344949129,
-0.0006575619574787895,
0.011914519399533108
]
] | false | null | null | null | null | null | 0.510993 | 0.354256 | null | CO_6945513459017037599027175 | 6945513459017037599027175533798486462339772591534988343542933119226367543240312745811184660645107235301240306723365112655982182028356703606576325466647136 | 8698990356549095062814822755137170566878024932036364514330910484764916323054519556623071034128538995103901920526849114899022012150397068438159273963127094 | [
[
4.672565,
0.083298,
-0.304608
],
[
-2.662329,
5.885503,
-3.222129
],
[
0.472072,
-0.028133,
7.198454
]
] | [
[
2.3362825,
0.041649,
-0.152304
],
[
2.3238709922519996,
3.310948165092,
0.6134858606739999
],
[
0.15843700774799974,
2.629719834908,
3.058231139326
],
[
-0.0027882536420000183,
1.642214046435,
0.416149091856
],
[
0.3125348052859999,
0.5293884... | [
true,
true,
true
] | Nb8TaTi2 | Nb8TaTi2 | A8B2C | [
"Nb",
"Ta",
"Ti"
] | [
0.7272727272727273,
0.09090909090909091,
0.18181818181818182
] | [
73,
22,
22,
41,
41,
41,
41,
41,
41,
41,
41
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005976409_2_24__id_271915",
"alexandria_3d__file_alex_go_aad_041__id_agm005976409__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000860806518455190799735 | 10008608065184551907997351634868379570946138750957401781167689621497708738332194357275625774937648071503649790483328979680770213498682582363109436037052312 | 2025-04-16T17:06:25 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -68.868905 | [
[
0,
-0.01163604,
-0.01042832
],
[
0,
0.01163604,
0.01042832
],
[
0,
0,
0
],
[
0,
0.00219145,
0.00790229
],
[
0,
-0.00219145,
-0.00790229
],
[
0,
0,
0
],
[
0,
0.06737951,
0.00084016
],
[
0,
0.0655... | [
[
-0.002559675897624982,
0,
0
],
[
0,
-0.002986189348844105,
0.0001289076605654587
],
[
0,
0.0001289076605654587,
-0.0026730007568463955
]
] | false | null | null | null | null | null | 0.073569 | 0.036966 | null | CO_6476633933718529148131496 | 647663393371852914813149688414208001386826138101217062257551847488454678714794379105832221945247187420795227823430524734469540618263855946990752938932794 | 666767166247858719474947107823182281830352417485043826393666600005138579301113093660722492347175857904522090275646094824834526577158618986994474295220360 | [
[
4.45664163,
0,
0
],
[
0,
8.90018921,
0.31674041
],
[
-2.22832081,
-2.56330226,
9.35463215
]
] | [
[
2.2283208183429117,
4.2348979648541425,
6.466044051344054
],
[
1.6570881333777265e-9,
2.101988985145858,
3.2053285086559473
],
[
2.228320815,
4.450094605,
0.158370205
],
[
2.2283207960479725,
-0.23242094818713865,
6.284897773578821
],
[
2.3952027... | [
true,
true,
true
] | Ce2DySb6Sm3 | Ce2DySb6Sm3 | A6B3C2D | [
"Ce",
"Dy",
"Sb",
"Sm"
] | [
0.16666666666666666,
0.08333333333333333,
0.5,
0.25
] | [
58,
58,
62,
62,
62,
66,
51,
51,
51,
51,
51,
51
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004620600_2_9__id_80073"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000893342358621883194072 | 10008933423586218831940723699543059033922380895537460711835442168163924106675408327129134109716125527770389502402424641675134919758302583925030799220317510 | 2025-04-16T16:50:24 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -116.081451 | [
[
-0.22837009,
0,
0
],
[
0.22837009,
0,
0
],
[
-0.3192522,
0,
0
],
[
0.16466126,
0.0864429,
0.10023838
],
[
0.3192522,
0,
0
],
[
-0.16466126,
-0.0864429,
-0.10023838
],
[
-0.16466126,
0.0864429,
0.10023838
... | [
[
0.0051848384330137895,
0,
0
],
[
0,
0.026796557478514917,
0
],
[
0,
0,
0.006645677724771354
]
] | false | null | null | null | null | null | 0.512338 | 0.29292 | null | CO_1305109960523444669979801 | 13051099605234446699798011654087586732182863583061235784434757731587036398096012425494130181316297955166961381793838003071762900089984074202732131803015473 | 1880687189952636185947000463185092368877529476502808453024324574337653066966977480723179683596071470719140024131710490518058156673359062636876779902442557 | [
[
2.50617598,
-6.71717873,
0
],
[
2.50617598,
6.71717873,
0
],
[
0,
0,
5.89967926
]
] | [
[
2.390690488618247,
0,
1.474919815
],
[
2.6216614713817528,
0,
4.424759445
],
[
0.38826931370150003,
0,
4.424759445
],
[
1.4425588287842885,
-5.317948418173937,
2.883832130541757
],
[
4.6240826462985005,
0,
1.474919815
],
[
1.06361... | [
true,
true,
true
] | H14Hg2Ru8 | H7HgRu4 | A7B4C | [
"H",
"Hg",
"Ru"
] | [
0.5833333333333334,
0.08333333333333333,
0.3333333333333333
] | [
80,
80,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
44,
44,
44,
44,
44,
44,
44,
44
] | 24 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006538597_2_53__id_518473"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000896363408896593285709 | 10008963634088965932857098238708743855013034026979549198445690706781357387088619139365263802024897949961120250878045812614787220891221799783514841531351873 | 2025-04-16T16:51:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.323207 | [
[
0,
0.00503616,
0.00221033
],
[
0,
-0.00443229,
0.00325628
],
[
0,
-0.00060388,
-0.00546661
],
[
0,
-0.00503616,
-0.00221033
],
[
0,
0.00443229,
-0.00325628
],
[
0,
0.00060388,
0.00546661
],
[
0,
0,
0
],
... | [
[
0.001978402317727791,
0,
0
],
[
0,
0.001813759152563962,
0
],
[
0,
0,
0.001813759152563962
]
] | false | null | null | null | null | null | 0.0055 | 0.002696 | null | CO_1008984198906424193668270 | 10089841989064241936682702796588884869885281313387516187781669805982852729388559162446567929921470733973372222408436686475770381791390557546102063645187519 | 7051792527353612782800287693946259747972288984862715793000190512230533614718167034217106922016161817771048038889494887957199635106595791470789855385524833 | [
[
5.24690229,
0,
0
],
[
0,
9.31401971,
0.00000622
],
[
0,
-4.65701524,
8.06617457
]
] | [
[
3.9351767175,
3.4848110513863917,
4.520453413724475
],
[
3.9351767175,
3.6567866919237235,
0.7577144101345467
],
[
3.9351767175,
6.829426436689885,
2.7880191861409775
],
[
1.3117255725,
1.1721934186136092,
3.545727376275524
],
[
1.3117255725,
... | [
true,
true,
true
] | Ca6Hg6Sn2 | Ca3Hg3Sn | A3B3C | [
"Ca",
"Hg",
"Sn"
] | [
0.42857142857142855,
0.42857142857142855,
0.14285714285714285
] | [
20,
20,
20,
20,
20,
20,
50,
50,
80,
80,
80,
80,
80,
80
] | 14 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003546614_2_12__id_158235"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000816551563612762797301 | 10008165515636127627973016226727820845721194318272839311370611695099792689565446036649382659965087890597062341658850477652113850698019425504481297269331277 | 2025-04-16T17:02:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.992067 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00064158,
0.05437007,
0.00299825
],
[
-0.03534996,
0.03760344,
-0.16519715
],
[
-0.00064158,
-0.05437007,
-0.00299825
],
[
0.03534996,
-0.03760344,
0.16519715
]
] | [
[
0.000650091336047537,
-0.0005542309777037037,
-0.0012356355686999674
],
[
-0.0005542309777037037,
0.001994767866731313,
-0.0025900266057608426
],
[
-0.0012356355686999674,
-0.0025900266057608426,
-0.0048598641616129125
]
] | false | null | null | null | null | null | 0.173071 | 0.075843 | null | CO_1141554931739436829351093 | 11415549317394368293510935481575807770643363443697266738870530390002742584593644882773075056474211364686601025701225841356217570228836043824926554245210026 | 54938665879694909299926829043721716369525177077813418712348838073309366554999512162705493701698207203829596005153243026587573911607301705627771068992298 | [
[
3.644106,
0,
-0.779789
],
[
-0.552732,
5.986057,
-2.583019
],
[
-0.33091,
-0.557477,
7.358292
]
] | [
[
0,
0,
0
],
[
1.545687,
2.9930285,
-1.6814040000000001
],
[
2.0183970847259998,
1.54640919901,
0.5276512462109999
],
[
2.850426116674,
0.766370836957,
4.415891241322
],
[
0.7420669152739999,
3.88217080099,
3.467832753789
],
[
-0.08... | [
true,
true,
true
] | S4SbSn | S4SbSn | A4BC | [
"S",
"Sb",
"Sn"
] | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
50,
51,
16,
16,
16,
16
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005813564_2_26__id_202552",
"alexandria_3d__file_alex_go_aad_009__id_agm005813564__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000826516814328313875225 | 10008265168143283138752251492059578116416285537422958777061099361205494074463938310813543777432543598609971192954108601448468002222695942478298541578326253 | 2025-04-16T18:14:38 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.092506 | [
[
0,
0,
0
],
[
0,
0,
-0.00162407
],
[
0,
0,
-0.00162407
],
[
0,
0,
0.00162407
],
[
0,
0,
0.00162407
],
[
0,
0,
0.00166763
],
[
0,
0,
-0.00166763
],
[
0,
0,
0.00166763
],
[
0,
0,
... | [
[
0.00000426344381219921,
0,
0
],
[
0,
0.00000426344381219921,
0
],
[
0,
0,
-0.00012412308819030298
]
] | false | null | null | null | null | null | 0.001668 | 0.001375 | null | CO_6596632267050479830907506 | 6596632267050479830907506165951625818018257851105157036888455895691046686931658878917324390216659353953224625460125471982626907521772762588652646498803188 | 339447756216014795384920013101724061850294090991327440507662503265430327317654515498476262187337243361538550361465284649895044025456016311302576019693733 | [
[
4.35348751,
0,
0
],
[
-2.17674375,
3.77023078,
0
],
[
0,
0,
6.48503806
]
] | [
[
0,
0,
3.24251903
],
[
2.1767437784341044,
1.2567435807658973,
1.2276092742085218
],
[
-1.8434104236142216e-8,
2.5134871992341026,
1.2276092742085218
],
[
-1.8434104236142216e-8,
2.5134871992341026,
5.257428785791478
],
[
2.1767437784341044,
1... | [
true,
true,
true
] | H6AuNi4Np | AuH6Ni4Np | A6B4CD | [
"Au",
"H",
"Ni",
"Np"
] | [
0.08333333333333333,
0.5,
0.3333333333333333,
0.08333333333333333
] | [
93,
28,
28,
28,
28,
1,
1,
1,
1,
1,
1,
79
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004917524_0_0__id_19619",
"alexandria_3d__file_alex_go_aab_011__id_agm004917524__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000824341980744392408372 | 10008243419807443924083726961088425720799023649786596763911668834833344742460383130416364783499854081095518977802620601725096891166247971324440559195152318 | 2025-04-16T21:27:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -34.129918 | [
[
-0.02418536,
0.02330311,
-0.04904126
],
[
-0.16523474,
0.16139237,
0.19260544
],
[
-0.09331866,
0.06659115,
0.07637284
],
[
0.13452956,
-0.02252049,
0.01174769
],
[
-0.14088435,
-0.0361356,
0.02177903
],
[
0.0766994,
-0.243654... | [
[
-0.006911006780557811,
-0.006055677204399262,
-0.007046652193915225
],
[
-0.006055677204399262,
-0.0002494834307346298,
0.003547896090982581
],
[
-0.007046652193915225,
0.003547896090982581,
-0.002912169232422244
]
] | false | null | null | null | null | null | 0.300744 | 0.197477 | null | CO_1194863312596872849332050 | 11948633125968728493320501544392875865167350526093445318533292494906826946750347875663129315157346867923496146285834922306528565737032222161757449636568080 | 2580303595387549135728297687453770239233366544092882380584729522469162853180087114615747398428827357378578236128165213778726651100773819439004936481531326 | [
[
3.74980374,
0.11070292,
1.54867627
],
[
-1.4748887,
3.67401414,
-1.53313542
],
[
-0.24239294,
0.18847632,
6.08838424
]
] | [
[
-0.934373789881962,
2.666079151725999,
0.7026944375125219
],
[
3.0193717224291503,
0.3534199472930836,
5.83158807915486
],
[
1.0584570228415895,
2.039137311579081,
4.08691319269544
],
[
0.07451480255497106,
0.45045018692758804,
0.5260464202326716
],
... | [
true,
true,
true
] | H7CuP2 | CuH7P2 | A7B2C | [
"Cu",
"H",
"P"
] | [
0.1,
0.7,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
29,
15,
15
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006198613_2_176__id_543623"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000855251511906735136978 | 10008552515119067351369781373232996573192574571249661503009683802018817199300015404324495536317895621261778722148908912336113607894957549706281736549560035 | 2025-04-16T21:26:02 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -90.717923 | [
[
-0.01342581,
-0.20328689,
-0.21974371
],
[
-0.11681641,
0.10293167,
0.04837584
],
[
0.37523809,
-0.09831942,
0.02897851
],
[
-0.37523809,
0.09831942,
0.02897851
],
[
0.11681641,
-0.10293167,
0.04837584
],
[
0.01342581,
0.20328... | [
[
-0.0032318608340536834,
0.0031578711356265473,
0
],
[
0.0031578711356265473,
0.004413175955887722,
0
],
[
0,
0,
-0.0023287285131754184
]
] | false | null | null | null | null | null | 0.388986 | 0.230703 | null | CO_1069935985122881252640522 | 10699359851228812526405225196802685422245553405950197357993711951749442756111534742415527831019588948276409039638105165298459122932754827412681571056291044 | 4917393774794131879118869028093700947219401959025159431991120552059774321670769727189337788813271307113971361868350521049986231683130821117823237950464807 | [
[
6.547882,
0.997616,
0
],
[
-1.633219,
8.832417,
0
],
[
0,
0,
10.471484
]
] | [
[
-0.43707161620299995,
7.140206875335,
0.673693394624
],
[
0.2540214616750001,
4.028212893057,
2.598352153824
],
[
0.9141054545190002,
0.408356914431,
3.811138487736
],
[
1.543226045481,
4.5066595855689995,
9.046880487736
],
[
2.203310038325,
... | [
true,
true,
true
] | Co2La12Pr4 | CoLa6Pr2 | A6B2C | [
"Co",
"La",
"Pr"
] | [
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
59,
59,
59,
59,
27,
27
] | 18 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005596315_2_129__id_213302",
"alexandria_3d__file_alex_go_aad_013__id_agm005596315__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000807614945085882536001 | 10008076149450858825360016787874249916087885955718212569916438163466509881177164425414762533390172279127979644741895094627339891717559706560631715805611285 | 2025-04-16T20:24:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -75.5387 | [
[
0,
-0.00068237,
0.00125238
],
[
0,
0.00068237,
-0.00125238
],
[
0,
0.00068237,
0.00125238
],
[
0,
-0.00068237,
-0.00125238
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00307318,
-0.00130514
],
[
0,
-0.00... | [
[
-0.0013932828634619409,
0,
0
],
[
0,
-0.0013979519367107222,
0
],
[
0,
0,
-0.0015128552174164891
]
] | false | null | null | null | null | null | 0.004163 | 0.002232 | null | CO_9587474551372014243358782 | 9587474551372014243358782943291028631709464138676334019723356882218744022873976060485126073742711775038904579882420346720522477839254363811554034295657408 | 6211750281423373262201977442458395955213053008279110029643077416746101118806454596095080742428872003644157063613864796579627736926309656602773820718763191 | [
[
5.16126341,
0,
0
],
[
0,
7.30594783,
0
],
[
0,
0,
14.65295796
]
] | [
[
2.580631705,
1.8162694433407884,
9.139822383595652
],
[
2.580631705,
5.489678386659211,
5.513135576404349
],
[
2.580631705,
1.8367044716592118,
1.8133434035956513
],
[
2.580631705,
5.469243358340789,
12.839614556404348
],
[
0,
0,
0
],
... | [
true,
true,
true
] | Nd10Pr4Tm2 | Nd5Pr2Tm | A5B2C | [
"Nd",
"Pr",
"Tm"
] | [
0.625,
0.25,
0.125
] | [
59,
59,
59,
59,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
69,
69
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003467461_2_2__id_151153",
"alexandria_3d__file_alex_go_aac_030__id_agm003467461__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000853416863546628709782 | 10008534168635466287097827082568306623394984463034729819811707159290138392664070446096073213190670372311957821797746785973210211592471023640558171806114226 | 2025-04-16T20:29:58 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -74.077747 | [
[
0.2239743,
0,
-0.05431482
],
[
-0.2239743,
0,
0.05431482
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.03278336,
0,
-0.55511925
],
[
0.0514225,
-0.1126421,
-0.06672564
],
[
-0.0514225,
-0.1126421,
0.06672564
],
[
... | [
[
-0.03273396850829893,
0,
-0.004737416225815396
],
[
0,
-0.022164232774953746,
-1.2483018251766518e-11
],
[
-0.004737416225815396,
-1.2483018251766518e-11,
-0.04547617054455523
]
] | false | null | null | null | null | null | 0.556086 | 0.213574 | null | CO_6266562713391956020395669 | 6266562713391956020395669440476460767965141300733714560909272240649297873161138708899356353058702852681460083556532726850991552355208742053866989592594324 | 2094838470096897420430474742955582480804247673606412606699249891894156786294872243259935020005751017466690197532219000342658093035067219548859011207356433 | [
[
5.80267513,
0,
-0.36156481
],
[
0,
5.76780059,
0
],
[
-2.76952755,
-2.88390029,
4.19376516
]
] | [
[
-0.00380422221346155,
0.000002886430703563647,
2.0352906678159095
],
[
3.036951802213462,
2.8838974135692963,
1.7969096821840898
],
[
2.901337565,
0,
-0.180782405
],
[
0,
2.883900295,
0
],
[
0.561287863218698,
2.8839031815368257,
2.085427... | [
true,
true,
true
] | Ac2CrInO6 | Ac2CrInO6 | A6B2CD | [
"Ac",
"Cr",
"In",
"O"
] | [
0.2,
0.1,
0.1,
0.6
] | [
89,
89,
24,
49,
8,
8,
8,
8,
8,
8
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004936010_2_14__id_16109"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000879237926612892526351 | 10008792379266128925263519734132304221943597731882530476337538406398253209995508483904677614978846132251724351756924027132110621235859695588850194803316218 | 2025-04-16T17:39:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -103.534496 | [
[
-0.0198521,
0.07040841,
-0.11654
],
[
0.01117771,
-0.07807101,
0.06561776
],
[
-0.01117771,
-0.07807101,
-0.06561776
],
[
0.0198521,
0.07040841,
0.11654
],
[
0.01900259,
-0.02056796,
0.11155301
],
[
0.00606645,
0.04079668,
... | [
[
-0.0010305289557749114,
0,
-0.00043378827338834186
],
[
0,
-0.004257803485232332,
0
],
[
-0.00043378827338834186,
0,
-0.0035031500629421745
]
] | false | null | null | null | null | null | 0.277855 | 0.170727 | null | CO_1019292797907906504861951 | 10192927979079065048619511787970049864044053252849503140351715340437638988657957885379675209277844769154336188414846510413529019565131999303225233437344565 | 6797514265194548824554481395757118594063349834483040863972573640613320708534883652581498007735910146395012322717562008478427319004220344614599016612595884 | [
[
3.77839597,
0,
-0.64363405
],
[
0,
6.26092519,
0
],
[
-0.06153256,
0,
11.05096288
]
] | [
[
1.7571845058714974,
4.711573351840893,
10.3153938303915
],
[
0.6354451280976866,
4.51141376484041,
3.7303234828293
],
[
3.0814182819023137,
1.3809511698404098,
6.6770053471707005
],
[
1.9596789041285023,
1.5811107568408933,
0.09193499960850166
],
[
... | [
true,
true,
true
] | Li4Ni6Si10 | Li2Ni3Si5 | A5B3C2 | [
"Li",
"Ni",
"Si"
] | [
0.2,
0.3,
0.5
] | [
3,
3,
3,
3,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28
] | 20 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005608328_2_32__id_233868"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000862181701657058065162 | 10008621817016570580651622672748869366914287022994010047288657572632798226966145177996539450126850531129394551750618882410162213837130460027714529442357412 | 2025-04-16T20:11:54 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -8.003149 | [
[
-0.0144372,
-0.00278557,
-0.00164817
],
[
-0.01857381,
-0.00358371,
-0.00212041
],
[
-0.01880461,
-0.00362824,
-0.00214676
],
[
0.05181562,
0.00999752,
0.00591534
]
] | [
[
-0.0002051008208045873,
0.000015239649413813242,
0.000009017014611526656
],
[
0.000015239649413813242,
-0.00028114522091520963,
0.000001739776978276077
],
[
0.000009017014611526656,
0.000001739776978276077,
-0.00028305622745484517
]
] | false | null | null | null | null | null | 0.053102 | 0.026551 | null | CO_2227759471769855872420377 | 2227759471769855872420377173943414174338032005249593532421729105718983218148630660798210530451644494481587088438172336638694076898304856291451650364402104 | 6875032534979835399092508448337055165379441831431108982269072372482349728182402556538936592077098524273504247441024772109563823286261476290062401173093830 | [
[
11.20304942,
-0.00635882,
-0.00376239
],
[
10.39650015,
4.17386409,
-0.00376239
],
[
10.39650015,
2.00594318,
3.66023873
]
] | [
[
7.906536167257267,
1.5255193648518723,
0.9026212675331521
],
[
31.080128880952294,
5.9967269442633935,
3.548151141304463
],
[
24.386444893156764,
4.705220230126241,
2.7839907811013354
],
[
16.617014678594167,
3.206154647492979,
1.8970217215881888
]
] | [
true,
true,
true
] | ClK2Mg | ClK2Mg | A2BC | [
"Cl",
"K",
"Mg"
] | [
0.25,
0.5,
0.25
] | [
17,
19,
19,
12
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004362749_2_13__id_404631"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000851790520595843335327 | 1000851790520595843335327723199526483928622700245395868276915514414251167258490629117698467220973776516959688177160533981539001138754753242794689486347596 | 2025-04-16T21:22:14 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -52.320296 | [
[
-0.00014596,
0.00096781,
0.00190358
],
[
-0.00142257,
0.00152549,
0.00048036
],
[
0.00169039,
-0.00096781,
-0.00088741
],
[
-0.00012186,
-0.00152549,
-0.00149653
],
[
-0.00399128,
-0.00060806,
-0.00223796
],
[
0.00412034,
0.00... | [
[
-0.0001224722215095251,
0.000024423543254838636,
-0.00007692775465569944
],
[
0.000024423543254838636,
0.000006480415370694692,
-0.00003712058285453169
],
[
-0.00007692775465569944,
-0.00003712058285453169,
-0.00005616864509923075
]
] | false | null | null | null | null | null | 0.004616 | 0.002785 | null | CO_2222015978542780324083577 | 2222015978542780324083577064286408913001143244783169006858061535691971527968784873940838080334898367830673031475602427929795895487352938924915622727465376 | 1894925304940820153204497558897035195802839531247227311872041771887819507682037581895243457949867391059666665017374560245860634682533403394286188937960322 | [
[
8.31973462,
-1.31327498,
-2.34958265
],
[
-5.92468444,
6.30045877,
-1.29054853
],
[
1.13491204,
1.31328337,
8.57034378
]
] | [
[
3.066997061067371,
1.1860525601538865,
0.7598080803918068
],
[
0.4721758572071877,
5.099773158431295,
4.156405216236801
],
[
-4.0131094452598655,
5.114410627802812,
1.2253350829529261
],
[
7.533860966985307,
1.2006979736120056,
3.7188768204184663
],
... | [
true,
true,
true
] | Er3NdPm8 | Er3NdPm8 | A8B3C | [
"Er",
"Nd",
"Pm"
] | [
0.25,
0.08333333333333333,
0.6666666666666666
] | [
61,
61,
61,
61,
61,
61,
61,
61,
60,
68,
68,
68
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005958326_0_0__id_212397",
"alexandria_3d__file_alex_go_aad_013__id_agm005958326__trajectory_1__frame_48",
"alexandria_3d__file_alex_go_aad_013__id_agm005958326__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000881678208926881033414 | 10008816782089268810334141696271418998940529038382698964618715862580133702436686068519341543126067565052206436236186915670794604207406918398361974254688086 | 2025-04-16T20:22:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -42.672335 | [
[
-0.08883253,
-0.03206769,
-0.13551075
],
[
-0.0012749,
-0.01047895,
-0.00890598
],
[
0.25613166,
0.16700987,
-0.08797384
],
[
0.07235992,
0.00577734,
0.06654631
],
[
0.06674848,
-0.05868567,
0.06028834
],
[
-0.04136535,
-0.025... | [
[
-0.004016331287362647,
0.0028940208930803043,
-0.0070654611845151205
],
[
0.0028940208930803043,
0.0011271448082286236,
0.005239352123243765
],
[
-0.0070654611845151205,
0.005239352123243765,
0.007135854032304702
]
] | false | null | null | null | null | null | 0.318175 | 0.169312 | null | CO_5091233794566943734017863 | 5091233794566943734017863633557960335658929653658201699158166406626883459237490563864976171125052892888302070885781012278057986818686766471599062621247151 | 12034130106497744989276895042923826056740274269402193391406536362133859178474533855972031038980666782782615244378413760810623483805520114585794147890352647 | [
[
2.92951363,
-0.09194662,
1.00237058
],
[
-1.37266287,
2.71907352,
-0.87419173
],
[
-2.18329229,
1.4927227,
8.05650351
]
] | [
[
-2.0079078681248457,
2.4043404701874422,
2.2625095325199975
],
[
-1.4633775109575287,
1.2299757947575805,
5.371113693670569
],
[
-0.5745131291048877,
2.0427859927116003,
6.760980758493675
],
[
-1.0844255647238712,
1.2279188102997274,
2.7698826540232826
... | [
true,
true,
true
] | H7ClV2 | ClH7V2 | A7B2C | [
"Cl",
"H",
"V"
] | [
0.1,
0.7,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
17,
23,
23
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006207663_2_116__id_540557"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000867745663500465413096 | 10008677456635004654130968968103679548693961138403138611530987529243505097927259049245291413941389808651555584043467673801134294538247696771897516386945980 | 2025-04-17T18:48:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -89.055247 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.12524023,
0.10674461,
-0.16270576
],
[
-0.02221526,
0.09674558,
0.06990498
],
[
0.09656246,
0.02299818,
-0.06990498
],
[
0.15121817,
-0.064... | [
[
0.0024436272063719784,
-0.002309813763324139,
0
],
[
-0.002309813763324139,
0.00015756678553575858,
0
],
[
0,
0,
0.00387775778234599
]
] | false | null | null | null | null | null | 0.231415 | 0.117608 | null | CO_2870660317476645943053234 | 2870660317476645943053234034157004346657144165374056243599803558719007918915613828460114496929718122191988213182307734207646653151222240091505890477499164 | 9720865256808316054266607390743262199233353193826144416940087667879136424879672751599224854518047832016682696163403726971651823932446591809595470641200298 | [
[
6.24387591,
1.380542,
0
],
[
-1.53197423,
6.20845695,
0
],
[
-2.35595084,
-3.79449948,
4.57636888
]
] | [
[
0,
0,
0
],
[
3.121937955,
0.6902709975000003,
2.28818444
],
[
2.3559508399999998,
3.7944994750000003,
0
],
[
-0.7659871150000002,
3.1042284725000004,
2.28818444
],
[
1.6384826163835924,
-0.09681484065473127,
1.4430664446940888
],
[
... | [
true,
true,
true
] | NaNiNp2O8 | NaNiNp2O8 | A8B2CD | [
"Na",
"Ni",
"Np",
"O"
] | [
0.08333333333333333,
0.08333333333333333,
0.16666666666666666,
0.6666666666666666
] | [
11,
93,
93,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004888158_1_27__id_38376",
"alexandria_3d__file_alex_go_aab_023__id_agm004888158__trajectory_1__frame_6"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000804002980912196096464 | 10008040029809121960964640387193317947817757288983561455211835420186118645149973442972018438092166199558208300730718129896127549261028715039620718684823647 | 2025-04-16T20:32:45 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.565963 | [
[
-0.00058272,
-0.00239734,
-0.00067438
],
[
-0.00216489,
0.00003023,
0.00019904
],
[
0.00058272,
0.00239734,
0.00067438
],
[
0.00216489,
-0.00003023,
-0.00019904
],
[
-0.00139877,
-0.00047872,
0.00361044
],
[
0.00139877,
0.0004... | [
[
-0.00001806179145564524,
0.000008176923086955583,
0.0000012930066342907905
],
[
0.000008176923086955583,
0.000012831956060958147,
0.000014816796532798341
],
[
0.0000012930066342907905,
0.000014816796532798341,
0.000010054091284865166
]
] | false | null | null | null | null | null | 0.003901 | 0.002522 | null | CO_4482077943220628112863605 | 4482077943220628112863605577040963179108694692833653759076671342271874965675027967572268960329345742791998407156157597380100168142468833464143970757179388 | 7841128080651801040704932207659448027985255651236426684614247874919679544539048558899815872275888598569952715469530881129468002625543637864016537734596463 | [
[
8.96019084,
-0.01831487,
-0.00295886
],
[
-4.49096881,
5.22959968,
0.84342103
],
[
-0.00001333,
-1.03697953,
6.4422163
]
] | [
[
3.422143842684343,
1.402181504190805,
0.2261479712431159
],
[
-1.0194933545557194,
3.2564126006445036,
3.829940581536335
],
[
1.0470781873156565,
3.8091033058091943,
0.6143141987568841
],
[
5.488702054555719,
0.9178926793554961,
3.452737888463665
],
... | [
true,
true,
true
] | Cs4Pt4Sb2 | Cs2Pt2Sb | A2B2C | [
"Cs",
"Pt",
"Sb"
] | [
0.4,
0.4,
0.2
] | [
55,
55,
55,
55,
51,
51,
78,
78,
78,
78
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003406928_0_0__id_117958",
"alexandria_3d__file_alex_go_aac_008__id_agm003406928__trajectory_2__frame_29"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000878163376006252204570 | 10008781633760062522045704346015864777209637074876912910201051895530372820583672209127968654224034386597244815995008781874381088829310439756475966765082291 | 2025-04-16T16:29:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -38.341094 | [
[
0,
0,
0
],
[
0,
0,
0.00196753
],
[
0,
0,
-0.00196753
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.00007921918117655759,
0,
0
],
[
0,
0.00007921918117655759,
0
],
[
0,
0,
-0.00001922165733801725
]
] | false | null | null | null | null | null | 0.001968 | 0.000787 | null | CO_4137838974902207843485079 | 4137838974902207843485079242787701614256190747797642038377282862993699311743196745559709019382275478944065701761293017833215757545062729457414105736917868 | 12395635891720702109357159528540748308919368400912191794420370167964995749085543147093688526049739643385803352793711251453334754085721910397568039366238986 | [
[
4.08916159,
0,
0
],
[
0,
4.08916159,
0
],
[
-2.0445808,
-2.0445808,
5.12877888
]
] | [
[
0,
0,
0
],
[
2.044580814273085,
2.044580814273085,
1.2029277499125695
],
[
-2.427308444480411e-8,
-2.427308444480411e-8,
3.92585113008743
],
[
2.0445807924999997,
-2.4999999848063226e-9,
2.56438944
],
[
-2.4999999848063226e-9,
2.0445807924999... | [
true,
true,
true
] | MoRuSi2Tm | MoRuSi2Tm | A2BCD | [
"Mo",
"Ru",
"Si",
"Tm"
] | [
0.2,
0.2,
0.4,
0.2
] | [
69,
14,
14,
42,
44
] | 5 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm005018286_0_0__id_63631",
"alexandria_3d__file_alex_go_aab_039__id_agm005018286__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aab_039__id_agm005018286__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000864337376307261383221 | 10008643373763072613832215018424522273382782688554294750522026794085018693139870431255475380171882009118514211447376858773152886564195732321549785665487080 | 2025-04-16T21:12:44 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -35.551029 | [
[
0,
0,
0
],
[
0,
0,
0.00127041
],
[
0,
0,
-0.00127041
],
[
0,
0,
0
]
] | [
[
-0.012585012375184949,
0,
0
],
[
0,
-0.012585012375184949,
0
],
[
0,
0,
-0.012681624819774678
]
] | false | null | null | null | null | null | 0.00127 | 0.000635 | null | CO_1239992931020215891961303 | 1239992931020215891961303965072654731829048945187217772397567231074174511520936507261570238756200093429115127273932274473953490081227350815589841484311665 | 3732078059242974272550442664032451834062499701750267266551231837204464924835327973585567519819136702956113924847664980478866018627681466808227643280903582 | [
[
3.05059701,
0,
0
],
[
0,
3.05059701,
0
],
[
0,
0,
6.33131442
]
] | [
[
1.525298505,
1.525298505,
0
],
[
0,
0,
4.787158496487668
],
[
0,
0,
1.5441559235123328
],
[
1.525298505,
1.525298505,
3.16565721
]
] | [
true,
true,
true
] | RuTi2V | RuTi2V | A2BC | [
"Ru",
"Ti",
"V"
] | [
0.25,
0.5,
0.25
] | [
44,
22,
22,
23
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm001115164_2_20__id_319032",
"alexandria_3d__file_alex_go_aae_004__id_agm001115164__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000875308386230418588282 | 10008753083862304185882828171147184910214437569252323949676204421148951045017429933569442237317144571052444852816863271396015708375610966740395825225430218 | 2025-04-16T15:42:59 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -71.286281 | [
[
0.3391638,
0.16406732,
0.14427174
],
[
-0.17804391,
0.17749211,
-0.38728982
],
[
-0.05189588,
0.10244296,
-0.0060427
],
[
-0.058356,
-0.0982643,
-0.03767195
],
[
0.02299617,
0.18236979,
-0.26680102
],
[
0.00028444,
0.01315915,... | [
[
0.002982698753657909,
0.0016391283463421766,
-0.004091570707558286
],
[
0.0016391283463421766,
-0.005730174813945207,
0.005083332610941066
],
[
-0.004091570707558286,
0.005083332610941066,
0.003169475502310363
]
] | false | null | null | null | null | null | 0.99229 | 0.483105 | null | CO_3475176227776374162529373 | 3475176227776374162529373490549060455771225727353483187466885811216121741186490678086632540485556239930829654360079262123129208121186680435267677226541431 | 4801298850053083826835732106980278926835872598439059034763404156345006106219457961495748514440250295674438043783152260318946337753628793133821884914249196 | [
[
9.16758208,
0.50255271,
-0.21845033
],
[
-0.34774437,
9.74050138,
-3.91607324
],
[
-4.45434389,
-7.91534739,
9.06961837
]
] | [
[
1.969261004497568,
0.9964771122471503,
2.393658153371673
],
[
0.1566675772527424,
0.11029709279475713,
0.21126663650601574
],
[
4.543160545357669,
0.24511615144964394,
-0.06727054876993169
],
[
2.3922539641217093,
-3.643172008410494,
4.3681261607121
],... | [
true,
true,
true
] | Dy2Ho8La2Sm4 | DyHo4LaSm2 | A4B2CD | [
"Dy",
"Ho",
"La",
"Sm"
] | [
0.125,
0.5,
0.125,
0.25
] | [
57,
57,
62,
62,
62,
62,
66,
66,
67,
67,
67,
67,
67,
67,
67,
67
] | 16 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004865516_2_34__id_32015"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000858392097204722862424 | 10008583920972047228624240914743452975932736838411222352872140162353529448688752678448023942965802009184841765490933642073439180016903692671145774698216734 | 2025-04-16T16:31:56 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -19.381022 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0032144830183755985,
0,
0
],
[
0,
-0.0032144830183755985,
0
],
[
0,
0,
-0.0032144830183755985
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_8181642938635927821008854 | 8181642938635927821008854187295128706666116190504380194787781981713258498204941073556112774854097328096509080330970705872337606731175971157526253540566586 | 4738206567641364896652701185443371379667813364867577723277475937623019028194388843050569734644861721591980304863149253175680312553125168093689111989894523 | [
[
5.12668645,
0,
0
],
[
2.56334322,
4.4398407,
0
],
[
2.56334322,
1.4799469,
4.18592196
]
] | [
[
5.126686445000001,
2.9598938,
2.09296098
],
[
7.6900296675,
4.4398407,
3.13944147
],
[
2.5633432225000004,
1.4799469,
1.04648049
],
[
0,
0,
0
]
] | [
true,
true,
true
] | MgSiSmY | MgSiSmY | ABCD | [
"Mg",
"Si",
"Sm",
"Y"
] | [
0.25,
0.25,
0.25,
0.25
] | [
39,
14,
12,
62
] | 4 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm001305088_2_2__id_362314",
"alexandria_3d__file_alex_go_aae_036__id_agm001305088__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000833887517612086093001 | 10008338875176120860930014605989446412193931586363640383469900329715429166846193020867445351814022854264373005981759955124479310661032888861529451540006181 | 2025-04-16T16:46:57 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -50.195846 | [
[
0.00020938,
0.00012119,
-0.00341302
],
[
-0.00020938,
-0.00012119,
0.00341302
],
[
-0.00211136,
-0.00122205,
0.03441692
],
[
0.00211136,
0.00122205,
-0.03441692
],
[
0.00881524,
0.00510225,
-0.143696
],
[
-0.00881524,
-0.00510... | [
[
-0.00450563136815434,
0.000055428526947083514,
-0.0015610387566079758
],
[
0.000055428526947083514,
-0.004569314191056258,
-0.0009035280200738279
],
[
-0.0015610387566079758,
-0.0009035280200738279,
0.020844865432703738
]
] | false | null | null | null | null | null | 0.144057 | 0.036116 | null | CO_1283181538400140428993648 | 12831815384001404289936485537331462130256766974358581522483549074241863696197053349528523328664112624518257913905562992372376029309044898782646584321010936 | 11242920520112394933830693998886676604308063979085052191421639963257182550907921239923273713186409617666422490293613060887830289839825150070754617374558489 | [
[
3.482647,
0,
0.213649
],
[
1.73477,
3.019835,
0.213649
],
[
-0.295659,
-0.171128,
33.311401
]
] | [
[
4.657204553832001,
2.695584425932,
9.559245685659999
],
[
0.26455344616800003,
0.15312257406800003,
24.179453314339998
],
[
4.108090487274,
2.377757586262,
18.510223195227997
],
[
0.813667512726,
0.470949413738,
15.228475804771998
],
[
3.28763951... | [
true,
true,
true
] | Dy3Er2Tb6 | Dy3Er2Tb6 | A6B3C2 | [
"Dy",
"Er",
"Tb"
] | [
0.2727272727272727,
0.18181818181818182,
0.5454545454545454
] | [
65,
65,
65,
65,
65,
65,
66,
66,
66,
68,
68
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005597718_2_34__id_210630",
"alexandria_3d__file_alex_go_aad_012__id_agm005597718__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000830845016831743495969 | 10008308450168317434959699983716321863964987684452575863972434658665432414240199337635682892340339046421663454784040427791722126120202013370038566835330119 | 2025-04-16T21:51:46 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -139.835503 | [
[
0.02392098,
0.029052,
0.08247468
],
[
-0.02239469,
-0.03338296,
0.01604029
],
[
-0.06411143,
-0.05559016,
-0.04673769
],
[
0.05385547,
0,
0
],
[
-0.02392098,
0.029052,
0.08247468
],
[
0.02239469,
-0.03338296,
0.01604029
... | [
[
0.0026620455039909167,
0,
0
],
[
0,
0.003987417689823776,
-0.00030440064077110265
],
[
0,
-0.00030440064077110265,
0.0023095095958599074
]
] | false | null | null | null | null | null | 0.096876 | 0.064461 | null | CO_1139900690707099102450476 | 11399006907070991024504769096732479289001830868880121051918764435209152005857743786909899068939958293196161378839180715970663282668666940747568791279746235 | 4850592910971591684878871669409904383704550971845289760164661935555448346057320069145872179122009705172781419114047626191312447960647737153901766403176698 | [
[
2.92354139,
7.65804341,
0.00344364
],
[
-2.92354139,
7.65804341,
0.00344364
],
[
0,
4.60427897,
10.83733406
]
] | [
[
-2.116965614383728,
6.501267334598129,
0.731200107100236
],
[
0.728356747316375,
10.084297200995914,
3.792036283440443
],
[
-0.8549387514144862,
3.4700924587787787,
1.2418280788916678
],
[
-2.0969643229056985,
8.8091131525,
2.712777155
],
[
2.116... | [
true,
true,
true
] | Pd4Sc18 | Pd2Sc9 | A9B2 | [
"Pd",
"Sc"
] | [
0.18181818181818182,
0.8181818181818182
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
46,
46,
46,
46
] | 22 | 2 | 3 | [
1,
1,
1
] | [
"sAlex__agm008529265_2_83__id_506492"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000830122373037186079432 | 10008301223730371860794323975528593870855433651708189215840373652984555013533157291888183944992859232495289560324718561440207101809238311468993127963292549 | 2025-04-16T21:13:01 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -86.843843 | [
[
0.00229012,
0.00128983,
0.00166389
],
[
0.00229012,
-0.00128983,
-0.00166389
],
[
-0.00229012,
0.00128983,
0.00166389
],
[
-0.00229012,
-0.00128983,
-0.00166389
],
[
0,
-0.00011229,
0.00000637
],
[
0,
0.00011229,
-0.000006... | [
[
0.00005040738889303859,
0,
0
],
[
0,
-0.0000779070162300049,
0.000017485444261452055
],
[
0,
0.000017485444261452055,
0.0000446169286656464
]
] | false | null | null | null | null | null | 0.003111 | 0.001339 | null | CO_1193841886654520751362317 | 11938418866545207513623174840288532080158623062694749976638897244742860265045588835743142671879825115305695942593363545555794359977669843193422619926367662 | 2020323061544422693275152410454436374226132149748451348613745920499659763438475271216404459048537888220869560578924271333903959540473050159694690290052459 | [
[
16.18469103,
0,
0
],
[
0,
3.09838068,
0.30142511
],
[
0,
0.97809006,
6.21096317
]
] | [
[
6.027206453546751,
3.083405447088691,
0.44383888582630393
],
[
14.11955196854675,
0.9930652929113087,
6.068549394173696
],
[
2.065139061453249,
3.083405447088691,
0.44383888582630393
],
[
10.15748457645325,
0.9930652929113087,
6.068549394173696
],
[
... | [
true,
true,
true
] | Au6Sn4Ti6 | Au3Sn2Ti3 | A3B3C2 | [
"Au",
"Sn",
"Ti"
] | [
0.375,
0.25,
0.375
] | [
22,
22,
22,
22,
22,
22,
50,
50,
50,
50,
79,
79,
79,
79,
79,
79
] | 16 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm009571793_0_0__id_500643"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000849192296322497495772 | 10008491922963224974957723224887026145783407724517790524604064628344545690471495800422512126728198988054688601748586186402288687395803382100267689263530985 | 2025-04-16T22:04:30 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -40.435704 | [
[
0,
0,
0
],
[
-0.00177914,
0.00268112,
-0.003267
],
[
0.00177914,
-0.00268112,
0.003267
],
[
0.00145977,
-0.00394654,
0.00291731
],
[
-0.00145977,
0.00394654,
-0.00291731
],
[
-0.0004668,
-0.00347874,
0.00293978
],
[
... | [
[
-0.0007873829037463383,
-0.000003545448689148667,
-3.910773580550302e-7
],
[
-0.000003545448689148667,
-0.0008772740668866962,
-0.00001936731855724255
],
[
-3.910773580550302e-7,
-0.00001936731855724255,
-0.0008587253440965951
]
] | false | null | null | null | null | null | 0.00512 | 0.004081 | null | CO_1287142306811515187777578 | 12871423068115151877775784893920785507674217454510935394767492051409632671196852550476301305326149890500131413747282705624921136020283357962222664974909145 | 2271844306122060006248650817217847032485048761550813417000571804172918843972543967742743191469122208058619400602476259199540673342061720625791291386256793 | [
[
4.02703285,
-0.00461297,
-0.0000625
],
[
-2.00755665,
6.64466606,
-0.02160806
],
[
-0.00526947,
-1.02788151,
7.29911239
]
] | [
[
0,
0,
0
],
[
2.0160425668422834,
3.1926915382686536,
1.7200946759443159
],
[
-0.0018358368422835654,
2.419480041731346,
5.557347154055685
],
[
2.0141094886913997,
4.45779154636289,
4.501986837028237
],
[
0.00009724130860062994,
1.154380033637... | [
true,
true,
true
] | Dy3S2Te2 | Dy3S2Te2 | A3B2C2 | [
"Dy",
"S",
"Te"
] | [
0.42857142857142855,
0.2857142857142857,
0.2857142857142857
] | [
66,
66,
66,
52,
52,
16,
16
] | 7 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003305260_2_10__id_167571"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000805377420485083618267 | 10008053774204850836182670961713271554074926995529687482962642953716760206138547612384556756824198947957995613247320834345234853596097026590790488631261918 | 2025-04-16T16:51:35 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -22.995018 | [
[
-0.00404799,
0.00062334,
0.00087783
],
[
0.00160732,
0.00207037,
-0.00326733
],
[
0.00160732,
-0.00376714,
0.00087783
],
[
-0.00160732,
-0.00207037,
0.00326733
],
[
0.00404799,
-0.00062334,
-0.00087783
],
[
-0.00160732,
0.0037... | [
[
0.00007762897572297419,
-0.00002794381057541893,
-0.00003935245913681978
],
[
-0.00002794381057541893,
0.0000633289230929714,
-0.000050689417724400746
],
[
-0.00003935245913681978,
-0.000050689417724400746,
0.000027938567707753185
]
] | false | null | null | null | null | null | 0.004414 | 0.003238 | null | CO_2585777712506986643653606 | 2585777712506986643653606978600733304720386622708322988815949585299419898803605343135289534909826502766074827483633766985715284957368767201946953631586973 | 3551249066060068845007081521153256771991505328619316979704044921641449683361001384363415455417106469252489037430182448870702117086737731285845285039104855 | [
[
8.70512658,
-0.30214698,
-0.42550482
],
[
-2.45059276,
8.35853556,
-0.42550482
],
[
-2.45059276,
-3.15657859,
7.75126975
]
] | [
[
4.693157519922571,
1.4313483597306151,
2.0157263250124675
],
[
0.22330854891111226,
0.28764101052967306,
5.291978289048268
],
[
0.22330854891111218,
4.901491499749403,
2.0157263250124675
],
[
3.5806325110888877,
4.612168979470327,
1.608281820951732
],
... | [
true,
true,
true
] | BiHg12In6 | BiHg12In6 | A12B6C | [
"Bi",
"Hg",
"In"
] | [
0.05263157894736842,
0.631578947368421,
0.3157894736842105
] | [
49,
49,
49,
49,
49,
49,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
83
] | 19 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003686634_0_0__id_171544",
"alexandria_3d__file_alex_go_aac_043__id_agm003686634__trajectory_1__frame_1",
"alexandria_3d__file_alex_go_aac_043__id_agm003686634__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000816978593375946116030 | 10008169785933759461160306841432806605434855459269450649054967767090306314893176370788237686978273915079213150755220038538867443010509818622720275862552046 | 2025-04-16T20:35:09 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -17.530302 | [
[
0.04325026,
0.02673147,
0
],
[
0.00572475,
0.00353827,
0
],
[
-0.06624402,
-0.0409431,
0
],
[
0.017269,
0.01067336,
0
]
] | [
[
0.0008922464611212482,
-0.00023020122451658236,
-0.00010797738386272176
],
[
-0.00023020122451658236,
0.0011224222452466334,
0.00017470396607100462
],
[
-0.00010797738386272176,
0.00017470396607100462,
0.0013631309754785308
]
] | false | null | null | null | null | null | 0.077876 | 0.038938 | null | CO_1134178844732685853234084 | 11341788447326858532340840890329659147228842303312758874737029689841277969704005189922841084070888970152795383644408820497543440861799606012382227825264868 | 9015734648746629399131837737615194287890951984506663511319598384860670120536461595428092860744064662149490183315519068320690626834609695032666179140393057 | [
[
6.22553447,
0,
0
],
[
2.78389474,
5.56841175,
0
],
[
-4.103718,
-3.43299581,
3.1829731
]
] | [
[
8.830427888381294,
5.457777320300415,
0
],
[
1.7529753217866122,
2.5590286453250304,
1.59148655
],
[
2.761159066459158,
-0.66563258521528,
1.59148655
],
[
5.075292658278644,
3.136860128905717,
0
]
] | [
true,
true,
true
] | AlOsSr2 | AlOsSr2 | A2BC | [
"Al",
"Os",
"Sr"
] | [
0.25,
0.25,
0.5
] | [
38,
38,
76,
13
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004079589_2_21__id_390990",
"alexandria_3d__file_alex_go_aag_001__id_agm004079589__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000813081964293390234799 | 10008130819642933902347998122888429349567178632613901438310810185715965670286227907639978770242509665673054241802913931233333110713876922431916858689916731 | 2025-04-16T21:43:16 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.967447 | [
[
-0.29484658,
0.24937109,
0.03878824
],
[
0.2641734,
-0.28441,
0.02919271
],
[
-0.5340788,
0.36371299,
-0.43572481
],
[
0.06333163,
-0.11118554,
0.00770767
],
[
0.08401827,
0.07232221,
-0.17043784
],
[
0.04692034,
0.05967494,
... | [
[
-0.00006540761401678294,
0.0032136318918628923,
-0.0009975817923257016
],
[
0.0032136318918628923,
0.00004133164792214649,
0.0023733809591487457
],
[
-0.0009975817923257016,
0.0023733809591487457,
0.0036392068791321116
]
] | false | null | null | null | null | null | 0.779348 | 0.382267 | null | CO_3976727284980181724575019 | 3976727284980181724575019238025353803751131480761620193683537691418190342573753565750020887439372350946096819943388233166722236345332672671318659614303853 | 1537049881766567739104037196039815680363212669174419272650566353685079452090442073728088753160468561472786865424375234516067268676036680545509472406668665 | [
[
6.45468912,
2.4808189,
0.07160896
],
[
2.47620951,
6.46281254,
0.11602567
],
[
-4.43631038,
-4.40243961,
6.35999212
]
] | [
[
1.3311514549585912,
3.2711686555327852,
2.0523949653471862
],
[
3.26619380768671,
1.3324826202275286,
2.0274924462181163
],
[
-0.00018891558080350227,
-0.009925255469189001,
-0.09849445543363469
],
[
5.382734732760071,
3.52099210113164,
0.897648784934285... | [
true,
true,
true
] | F5GeHg2 | F5GeHg2 | A5B2C | [
"F",
"Ge",
"Hg"
] | [
0.625,
0.125,
0.25
] | [
80,
80,
32,
9,
9,
9,
9,
9
] | 8 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003468171_2_130__id_140585",
"alexandria_3d__file_alex_go_aac_023__id_agm003468171__trajectory_0__frame_119"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000869858283506094951387 | 10008698582835060949513876333764130922218805449509771621729202503143834983924790031331521910495455530319904909330660002056636149120172910141730222435404415 | 2025-04-16T17:56:50 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -61.916063 | [
[
-0.00258742,
0.00149433,
0
],
[
0.00258742,
-0.00149433,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00211973,
0.00122423,
0
],
[
0.00211973,
-0.00122423,
0
],
[
0.00019944,
-0.00000843,
0.00460018
],
[
-0.... | [
[
-0.00047801174356020167,
-0.00002547634853117437,
0.00002137494053739222
],
[
-0.00002547634853117437,
-0.0005074102127355173,
0.00003701047327128742
],
[
0.00002137494053739222,
0.00003701047327128742,
-0.00048493797744473996
]
] | false | null | null | null | null | null | 0.007627 | 0.003712 | null | CO_9368798292664860071409379 | 9368798292664860071409379311129170435205430417839606651194824982395234071140739185700186986379368658371075947039292473268378600309253584479654799420028585 | 12180727399124586424393311966166966546955363151507382682765716542564725569415389490934741882247802024761425996097801182511174372820816480228031614630690847 | [
[
7.42294819,
-0.00104798,
0.00051462
],
[
-3.71057513,
6.42898073,
0.00051462
],
[
-1.23742101,
-2.14258074,
8.46868081
]
] | [
[
-2.4634223585343618,
4.280084099001148,
4.234855025
],
[
4.9383744085343615,
0.005267910998851599,
4.234855025
],
[
1.2374760249999999,
2.142676005,
4.234855025
],
[
0,
0,
0
],
[
0.0028192974382634794,
4.284355700375322,
0.000514619999999... | [
true,
true,
true
] | Cs3DySe6Th2 | Cs3DySe6Th2 | A6B3C2D | [
"Cs",
"Dy",
"Se",
"Th"
] | [
0.25,
0.08333333333333333,
0.5,
0.16666666666666666
] | [
55,
55,
55,
66,
90,
90,
34,
34,
34,
34,
34,
34
] | 12 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004639111_2_4__id_16560"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000818999438532881342420 | 10008189994385328813424209471720004136637552944000121601165018561825570209923053551292488696002559688367283014202596902506999671445370289184116776853942299 | 2025-04-16T16:22:12 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -49.56645 | [
[
0.00017184,
-0.00254391,
-0.00048218
],
[
-0.00017184,
0.00254391,
0.00048218
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00045784,
-1.7e-7,
0.00175637
],
[
-0.00070386,
0.00163551,
0.0011276
],
[
0.00004075,
-0.00017991... | [
[
0.00016776236559099843,
-0.000034236038204459116,
0.000011516798310779596
],
[
-0.000034236038204459116,
0.00015043518727645138,
0.00000967139003205707
],
[
0.000011516798310779596,
0.00000967139003205707,
0.00013611404458711225
]
] | false | null | null | null | null | null | 0.002595 | 0.001345 | null | CO_4657323115734561412522530 | 4657323115734561412522530717777237541023425894098470558137617428561378063764248830825793933781361632477373821041035337124937532048102239483330918351438140 | 1119914995104390239428693152267749067773453385634023215542793515338981197346092016527797924139951042320172065247128865759920413083209031408050641317800551 | [
[
6.03242937,
0.03210394,
0.0174893
],
[
-0.05381176,
7.58460779,
1.09119822
],
[
2.96108314,
4.60045819,
5.37039533
]
] | [
[
5.992975257008327,
4.337755740097758,
3.050723840915002
],
[
2.9467278830746695,
7.879407204154267,
3.42833544020525
],
[
2.989308473053187,
3.808357078889502,
0.5543484480069355
],
[
5.9786174719042915,
7.616712340469426,
1.108690334784089
],
[
... | [
true,
true,
true
] | Ac2BeHgPd6 | Ac2BeHgPd6 | A6B2CD | [
"Ac",
"Be",
"Hg",
"Pd"
] | [
0.2,
0.1,
0.1,
0.6
] | [
89,
89,
4,
80,
46,
46,
46,
46,
46,
46
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"sAlex__agm004933092_0_0__id_61575"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000820284637871797228549 | 10008202846378717972285496995242698410313452313376696464388597045531626236823791692226724973078319067325364108139836046235042749576648601050387341733514305 | 2025-04-16T17:15:37 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -71.130312 | [
[
0.0342016,
0.03486998,
0.245863
],
[
0.01569908,
0.01600587,
0.11285502
],
[
0,
0,
0
],
[
-0.01569908,
-0.01600587,
-0.11285502
],
[
-0.0342016,
-0.03486998,
-0.245863
],
[
0.06972612,
0.07108873,
0.50123599
],
[
-... | [
[
-0.01072699166676044,
0.000425251299485196,
0.0029983826424837567
],
[
0.000425251299485196,
-0.010710533387655836,
0.0030569777304292572
],
[
0.0029983826424837567,
0.0030569777304292572,
0.010410197985333129
]
] | false | null | null | null | null | null | 0.511031 | 0.250503 | null | CO_1222774848951208896859934 | 1222774848951208896859934726742045189947612061680944899685969575831446033546487516695169720530235128411468456325875097727412340563667225854695907376164455 | 12428550848467976572489767855637370985818434016360393127551858615905625393582755141930392820765549492441851524179160153922853785150002815260090986030294248 | [
[
3.233399,
0,
-0.449793
],
[
-0.06257,
3.232794,
-0.449793
],
[
-0.0326,
-0.033237,
11.612417
]
] | [
[
0.46354615194,
0.47260488996300004,
3.332278128897
],
[
1.8151875345939998,
1.8506603182830001,
1.2019744109450001
],
[
0,
0,
0
],
[
1.323041465406,
1.348896681717,
9.510856589055
],
[
2.6746828480600002,
2.726952110037,
7.380552871103
... | [
true,
true,
true
] | Pd2Ta5 | Pd2Ta5 | A5B2 | [
"Pd",
"Ta"
] | [
0.2857142857142857,
0.7142857142857143
] | [
73,
73,
73,
73,
73,
46,
46
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"sAlex__agm005531825_2_9__id_282005",
"alexandria_3d__file_alex_go_aad_045__id_agm005531825__trajectory_0__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000806996039234102775224 | 10008069960392341027752242804717941448221833807048216631866494027878746629733856064405106528899513245896655505518422018695341093120144044123626103904344058 | 2025-04-16T17:27:47 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -28.480576 | [
[
0,
0.00028453,
0.00074684
],
[
0,
-0.00151966,
0.00323204
],
[
0,
0.00225573,
-0.00092087
],
[
0,
-0.0010206,
-0.00305801
]
] | [
[
0.00008498600480889005,
0,
0
],
[
0,
0.000052438494551274385,
0.00009233120935576693
],
[
0,
0.00009233120935576693,
0.00009581228936130037
]
] | false | null | null | null | null | null | 0.003571 | 0.002508 | null | CO_4434322747301266761814843 | 4434322747301266761814843188956338572071271484151192940442406822752735991542812880882223017862108010810372446646003781922443210331487721835001289795726263 | 9542287623091128879230398574790473018973535396150261453162809548764238038046775646108177671841409642684482376645561907088122003233621587592727365304492897 | [
[
4.35134112,
0,
0
],
[
0,
2.7311615,
-0.018349
],
[
0,
0.79286902,
5.42335245
]
] | [
[
2.17567056,
2.1877336382845574,
4.011945480079765
],
[
0,
0.0367321366605172,
0.0653376904747895
],
[
2.17567056,
0.8552731318563522,
1.3631095860609346
],
[
0,
2.2063068652698825,
2.667112364150986
]
] | [
true,
true,
true
] | AgW2Zn | AgW2Zn | A2BC | [
"Ag",
"W",
"Zn"
] | [
0.25,
0.5,
0.25
] | [
47,
74,
74,
30
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004305419_0_0__id_478440"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000842974845559741628197 | 10008429748455597416281978132040824265871449818344902586420076716468225763927741452272833115531778720206114560269932898298467920945426866001132370558832439 | 2025-04-16T18:33:20 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -43.796084 | [
[
0,
0.61269697,
-0.39151276
],
[
0,
-0.61269697,
0.39151276
],
[
0,
0.05843775,
-1.44620573
],
[
0,
-0.05843775,
1.44620573
],
[
0,
1.2885803,
0.33471052
],
[
0,
-1.2885803,
-0.33471052
]
] | [
[
0.08405065570908124,
-6.241509125883259e-12,
0
],
[
-6.241509125883259e-12,
0.030454151849773393,
0.016491806381999603
],
[
0,
0.016491806381999603,
0.0645554956596206
]
] | false | null | null | null | null | null | 1.447386 | 1.16861 | null | CO_1081589669539460478018263 | 10815896695394604780182631917152555783113753081150489583101133216865089162755861335716608080515804127005959088579530265250157559739282063693606612837730719 | 848891303047082190130144376702860531836450361749088708913328538179821987830977254063144943567297406897842149891042321784997282125109670827309709707619977 | [
[
4.12424681,
0,
0
],
[
2.06212341,
5.10488854,
-0.00422342
],
[
2.06212341,
1.24850862,
5.655879
]
] | [
[
6.186372282563673,
4.391991670016602,
1.701489291093344
],
[
2.0621213474363262,
1.9614054899833977,
3.9501662889066553
],
[
4.124248896049312,
2.1677426654072196,
1.7676576720186015
],
[
4.124244733950688,
4.1856544945927805,
3.883997907981398
],
[
... | [
true,
true,
true
] | P2Rh2Y2 | PRhY | ABC | [
"P",
"Rh",
"Y"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
39,
39,
15,
15,
45,
45
] | 6 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm003605342_2_39__id_108580",
"alexandria_3d__file_alex_go_aac_003__id_agm003605342__trajectory_0__frame_6"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000898228408747877163806 | 10008982284087478771638063956434835081979207509203499747701509352565748418830227200373767148565491855024670912594111148390997047565723378088653701224642756 | 2025-04-16T15:44:05 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -36.449593 | [
[
0,
0,
0
],
[
0.00032142,
-0.00000207,
0.00018383
],
[
0.00041382,
0.00000219,
-0.00245247
],
[
0,
0,
0
],
[
-0.00041382,
-0.00000219,
0.00245247
],
[
-0.00032142,
0.00000207,
-0.00018383
],
[
-0.00026096,
0.002... | [
[
-0.00004887099773113853,
1.0227961004584894e-7,
-0.00005153549173546897
],
[
1.0227961004584894e-7,
-0.00004767522444676531,
2.6070471543358076e-7
],
[
-0.00005153549173546897,
2.6070471543358076e-7,
-0.00003704957944671564
]
] | false | null | null | null | null | null | 0.002487 | 0.001381 | null | CO_6963364474744509868561781 | 6963364474744509868561781628916548838751522687273618287251079247872974948311682221289230605967140078859792011868338854505043625512434326371869800021744941 | 1220689834490974335053241909004254615068582356200929642961912496665605335545450686636622060425883109212894840357183482168216865770461223799739769465512031 | [
[
4.93070942,
-0.02959144,
1.6253027
],
[
0.03946125,
7.37861863,
0.01312437
],
[
-0.03334306,
-0.01467492,
8.22961723
]
] | [
[
0,
0,
0
],
[
3.2800350952778525,
3.6597911515823736,
6.591382554477825
],
[
1.6670291992917596,
7.363866231876148,
3.3105532270886173
],
[
0.019730625,
3.689309315,
0.006562185
],
[
3.2697984107082405,
-0.0295139618761484,
6.5574910729113... | [
true,
true,
true
] | Hg6Tm5Y | Hg6Tm5Y | A6B5C | [
"Hg",
"Tm",
"Y"
] | [
0.5,
0.4166666666666667,
0.08333333333333333
] | [
39,
69,
69,
69,
69,
69,
80,
80,
80,
80,
80,
80
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006081103_0_0__id_258589",
"alexandria_3d__file_alex_go_aad_034__id_agm006081103__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aad_034__id_agm006081103__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000881696589636564713691 | 10008816965896365647136914745968442882280719249138090281290840684884717888788940709504073062321611356270962757293971661382340387473552105615283763247686669 | 2025-04-16T17:52:40 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -25.671586 | [
[
0.0030396,
0.00047508,
0.00027875
],
[
-0.00021437,
-0.00003351,
-0.00001966
],
[
0.00149532,
0.00023371,
0.00013713
],
[
-0.00432054,
-0.00067529,
-0.00039623
]
] | [
[
-0.0002915238644331116,
0.0000029629317631845454,
0.0000017385099519235227
],
[
0.0000029629317631845454,
-0.0003100178928787425,
2.7172409979532767e-7
],
[
0.0000017385099519235227,
2.7172409979532767e-7,
-0.000310321554780735
]
] | false | null | null | null | null | null | 0.004391 | 0.002304 | null | CO_1234190019766443389796661 | 12341900197664433897966619648709614365525000445442636422685513205588528563556408414218443000626705595363565643134630948728983152288948641039911983158813081 | 3196668530602114327578766629648568226568757651428751384658903068685293095589156778051186812797486121822806957722840412509320361193193549950239281031916076 | [
[
7.8108381,
-0.24415955,
-0.14326146
],
[
7.36381948,
2.6159068,
-0.14326146
],
[
7.36381948,
1.15093988,
2.35347183
]
] | [
[
11.330583080707594,
1.7709315091498201,
1.0391002145347705
],
[
5.890059996298592,
0.92059629799534,
0.5401630756494413
],
[
22.446168473353065,
3.508259612590372,
2.0584835140442044
],
[
16.679381325025517,
2.6069304404913387,
1.5296254914410732
]
] | [
true,
true,
true
] | BeFe2Sc | BeFe2Sc | A2BC | [
"Be",
"Fe",
"Sc"
] | [
0.25,
0.5,
0.25
] | [
21,
4,
26,
26
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004145497_0_0__id_433752"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000809715027367736574678 | 10008097150273677365746782415620606533657639134059218542734930018865980474788611276480124727795462854724748918699083381608838312128737601813253362591646632 | 2025-04-17T18:48:22 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -52.279882 | [
[
-0.0840118,
-0.069739,
-0.03807591
],
[
0.11303968,
0.02359693,
-0.0060423
],
[
-0.06821591,
0.069739,
-0.06208337
],
[
0.03918802,
-0.02359693,
0.10620158
],
[
-0.30115627,
0.2273427,
-0.02752665
],
[
0.08846873,
0.11074063,
... | [
[
0.0013074560961662486,
-0.0020440852447121166,
0.001081013352407545
],
[
-0.0020440852447121166,
-0.0013426675574169007,
0.0031067150121780133
],
[
0.001081013352407545,
0.0031067150121780133,
0.0003757319587520972
]
] | false | null | null | null | null | null | 0.378335 | 0.173271 | null | CO_4662669765366901155089180 | 4662669765366901155089180880320483604524130077427144842437259041137039239015100384683994163611982293069524510022067940064474801571499710905127941132095790 | 1512361303620593398499013708192771446712774923570389395482306922250301439034535730801127603451718669075093137771934062237046018450705677929442178196100892 | [
[
7.68368901,
-0.57584117,
-4.01686318
],
[
-4.39050087,
7.43320231,
-0.98830786
],
[
-0.64797241,
0.57584118,
8.64606209
]
] | [
[
2.677323845357529,
1.5953747481896925,
-0.20772861687495844
],
[
0.1245043987920524,
5.588880301119172,
3.6105836009915526
],
[
-3.5216819968192614,
5.83782757260892,
1.5526302334576485
],
[
-1.673418516735931,
2.4201637639233757,
6.343159450090026
],
... | [
true,
true,
true
] | La8Pm3Tb | La8Pm3Tb | A8B3C | [
"La",
"Pm",
"Tb"
] | [
0.6666666666666666,
0.25,
0.08333333333333333
] | [
57,
57,
57,
57,
57,
57,
57,
57,
65,
61,
61,
61
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm005957024_2_100__id_210374",
"alexandria_3d__file_alex_go_aad_012__id_agm005957024__trajectory_0__frame_18"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000874732887070113208287 | 10008747328870701132082871597972844163985540127749333253223067266594006115809343545402175337626727866887292341198301607500478592877033639413451266775828512 | 2025-04-16T17:45:49 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -55.373356 | [
[
-0.02850498,
-0.01170641,
0.09197167
],
[
0.0260006,
0.03256036,
-0.01935575
],
[
0.00890205,
0,
0
],
[
0.0260006,
-0.03256036,
0.01935575
],
[
-0.02850498,
0.01170641,
-0.09197167
],
[
-0.63921218,
0,
0
],
[
-0.07... | [
[
0.001741621369188812,
0,
0
],
[
0,
-0.0012538428310088097,
0.00031626667024200285
],
[
0,
0.00031626667024200285,
-0.005769364588146661
]
] | false | null | null | null | null | null | 0.639212 | 0.179647 | null | CO_5775275811405725972270894 | 5775275811405725972270894556710425971324520128376526440080429806998591078000221149264572739295968132917470887628397838656639687332296563974873550661984917 | 1513559686194799048943644359312335986314152495531561269881432321647161341744037070080528457990040767656244279961337640847264946201546600347430598038462644 | [
[
5.729182,
0,
0
],
[
-2.864591,
5.438071,
-1.651038
],
[
0,
1.030586,
7.621805
]
] | [
[
2.727706519065,
2.077141171449,
1.4664024397089999
],
[
2.7041710394089997,
2.792600252297,
5.816023328254
],
[
5.6981241043779995,
0.515293,
3.8109025
],
[
-0.16041996059099994,
3.676056747703,
0.154743671746
],
[
-0.13688448093500027,
4.391... | [
true,
true,
true
] | K5O5W | K5O5W | A5B5C | [
"K",
"O",
"W"
] | [
0.45454545454545453,
0.45454545454545453,
0.09090909090909091
] | [
19,
19,
19,
19,
19,
74,
8,
8,
8,
8,
8
] | 11 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm006056212_2_74__id_182185"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
PO_1000843145030302514498008 | 10008431450303025144980088288973386346371778743682612045229146727964772401483150768537773894870331740074472450715784804483718614562937541681770590198886068 | 2025-04-16T18:02:06 | DS_2oy3ipc8qxa7_0 | 1 | VASP | PBE+U | -20.43181 | [
[
0,
0,
0
],
[
0,
0,
-0.00310136
],
[
0,
0,
0.00310136
],
[
0,
0,
0
]
] | [
[
0.00018112957475006493,
-0.000041949282699207394,
0
],
[
-0.000041949282699207394,
0.00013857129552242683,
0
],
[
0,
0,
0.00010763876326811522
]
] | false | null | null | null | null | null | 0.003101 | 0.001551 | null | CO_2835152013341306352251365 | 2835152013341306352251365595640505677910994378672759212399276148511573170264312800281417013439817317741519565525543615271211119530788203644874480870156567 | 7851455902155207839640163157851949278267714371317068363581888651352445790550463341208782477218280338857690476729056873664284013738921578735351296547536365 | [
[
3.29919684,
-0.04621172,
0
],
[
-1.5337195,
2.92139347,
0
],
[
0,
0,
6.64205021
]
] | [
[
0.8827386700000001,
1.437590875,
4.9815376575
],
[
0,
0,
0.384659061196667
],
[
0,
0,
2.936366043803333
],
[
0.8827386700000001,
1.437590875,
1.6605125525
]
] | [
true,
true,
true
] | BrCo2P | BrCo2P | A2BC | [
"Br",
"Co",
"P"
] | [
0.25,
0.5,
0.25
] | [
35,
27,
27,
15
] | 4 | 3 | 3 | [
1,
1,
1
] | [
"sAlex__agm004306737_0_0__id_441731",
"alexandria_3d__file_alex_go_aag_045__id_agm004306737__trajectory_0__frame_19",
"alexandria_3d__file_alex_go_aag_045__id_agm004306737__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aag_045__id_agm004306737__trajectory_2__frame_0"
] | null | data/MD/2103/MD_8335841394835150762012103.json | null | null | null | {"input": "From the publication: 1. Version 54 of pseudopoentials provided by VASP were used, rather than the legacy PBE MPRelaxSet defaults. The Yb_3 and W_sv pseudopotentials were used for Yb and W to account for changes between version 52 and 54 of VASP PBE pseudopotentials. 2. All calculations were done with the AL... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.