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timestamp[us] | dataset_id
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float64 | atomic_forces
list | cauchy_stress
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string | formation_energy
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float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
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list | chemical_formula_hill
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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_1002331452510450953581581
|
1002331452510450953581581675856464045157452493801773488985162067348539065597233308362732661414799387643885095225356883092010657498774773876794570583170933
| 2025-04-16T17:18:29
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -14.170714
|
[
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[
0.217123,
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0.0013781876300862823,
-0.0013300655947257223
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] | true
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CO_3261257694344025787242291
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[
true,
true,
true
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CuPd2
|
CuPd2
|
A2B
|
[
"Cu",
"Pd"
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[
0.3333333333333333,
0.6666666666666666
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[
29,
46,
46
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4933042481300516827053039
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| 2025-04-16T16:03:53
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -27.400358
|
[
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0
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[
0,
0,
0.0004473289590520531
]
] | true
| null | null | null | null | null | 0.122781
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CO_6376690871894811405281544
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[
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[
true,
true,
true
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Cu3Pd3
|
CuPd
|
AB
|
[
"Cu",
"Pd"
] |
[
0.5,
0.5
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[
29,
29,
29,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_399"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1000496932195313395545659
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| 2025-04-16T17:17:08
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -19.382274
|
[
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0.000002,
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0
],
[
0,
0,
-0.004879174928976719
]
] | true
| null | null | null | null | null | 1.015433
| 0.507805
| null |
CO_5348369488985470610299664
|
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[
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[
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[
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6.70366
]
] |
[
true,
true,
true
] |
CuPd3
|
CuPd3
|
A3B
|
[
"Cu",
"Pd"
] |
[
0.25,
0.75
] |
[
29,
46,
46,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_125"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4924997046945567985837641
|
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| 2025-04-16T21:43:16
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -24.739735
|
[
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[
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[
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-0.0006219039693030079,
0.018327754642517374
]
] | true
| null | null | null | null | null | 0.179271
| 0.102653
| null |
CO_3942581040864653787074397
|
3942581040864653787074397097688467714249382981787561759932815551918115136527465904196394735761653046172788490977216566765093415490162893119593515231043170
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|
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[
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[
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]
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[
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[
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4.34036
],
[
3.35878,
5.89758,
5.89758
]
] |
[
true,
true,
true
] |
CuPd4
|
CuPd4
|
A4B
|
[
"Cu",
"Pd"
] |
[
0.2,
0.8
] |
[
29,
46,
46,
46,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_507"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4970353302107067762095378
|
497035330210706776209537885641592538029121486988050437927399459435472622980488558614355663693370186764054238582934037801099197740627439589535088730723593
| 2025-04-16T17:29:14
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -27.006272
|
[
[
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0.316047,
0.000001
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[
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[
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0.000002
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[
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[
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0
],
[
0,
0,
-0.006564007902417647
]
] | true
| null | null | null | null | null | 0.75847
| 0.410417
| null |
CO_2328124246303844269583309
|
2328124246303844269583309477370521321888985398670776738311057165044222533885466742295913380352995412241729556228560940964508695317308059402268425605125187
|
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|
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[
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0
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[
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0
]
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[
[
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0
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[
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[
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[
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0
],
[
-4.53485,
1.52304,
1.50651
]
] |
[
true,
true,
true
] |
Cu3Pd3
|
CuPd
|
AB
|
[
"Cu",
"Pd"
] |
[
0.5,
0.5
] |
[
29,
29,
29,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_327"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4963289179071096539323493
|
4963289179071096539323493804646237223467645551498528372703752682606078198348762646012480464368974366329997900478057737257631197826347758698356735092415752
| 2025-04-16T17:07:30
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -27.246815
|
[
[
0.000008,
0.000009,
0.00007
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[
0.069776,
0.041325,
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[
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],
[
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-0.050403
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[
0.278042,
0.157756,
0.050025
]
] |
[
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0.001835690249013525,
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[
0.008706218664603298,
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0.0012351946560122968
],
[
0.0022418252478347486,
0.0012351946560122968,
-0.011751763042578033
]
] | true
| null | null | null | null | null | 0.323569
| 0.134994
| null |
CO_5426043568373497140042684
|
5426043568373497140042684216665534254186312972799765070975728025873416276941687218817212937325516839209342608927372624356522339445957739309368755931217719
|
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|
[
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[
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[
-1.34343,
0.774466,
6.5765
]
] |
[
[
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[
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[
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[
-4.02851,
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2.19058
],
[
-2.67052,
0.00815,
4.38521
]
] |
[
true,
true,
true
] |
Cu3Pd3
|
CuPd
|
AB
|
[
"Cu",
"Pd"
] |
[
0.5,
0.5
] |
[
29,
29,
29,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_309"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4992967234645964340826320
|
4992967234645964340826320822162298176810062345938243374595644636643809295396759238662334847019121368314900081118803708801927397724848460250759911097220695
| 2025-04-16T16:51:35
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -28.678903
|
[
[
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0.046396,
0.000001
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[
0.001052,
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[
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0
],
[
0.000254,
0.009499,
0.000001
],
[
-0.000249,
-0.009377,
0
],
[
0.000337,
0.065294,
-0.000001
]
] |
[
[
0.001077783795857521,
0.0001212725223159117,
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[
0.0001212725223159117,
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-6.241509125883259e-8
],
[
-6.241509125883259e-8,
-6.241509125883259e-8,
0.00023087342256642172
]
] | true
| null | null | null | null | null | 0.065295
| 0.040402
| null |
CO_3194781754982374776362115
|
319478175498237477636211580324184604855235666096057198173309507324713955807344049328663692483582831967017293287290283217571567775422727943843888135605321
|
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|
[
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0.023432,
0
],
[
1.32608,
6.92199,
0
],
[
0,
0,
4.4668
]
] |
[
[
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0
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[
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[
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[
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0
],
[
1.37901,
0.63113,
2.2334
],
[
2.7426,
3.09883,
2.2334
]
] |
[
true,
true,
true
] |
Cu2Pd4
|
CuPd2
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
29,
29,
46,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_441"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4973240768593404690088939
|
4973240768593404690088939570620186010458917599121334113611786192953090909125038062053044928368192468806649132546286258914339874090473393766033425841445135
| 2025-04-16T15:42:51
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -19.526126
|
[
[
0.000184,
-0.000103,
-0.021761
],
[
-0.001312,
0.000762,
-0.051394
],
[
0.000798,
-0.00047,
0.004883
],
[
0.000329,
-0.000189,
0.068272
]
] |
[
[
-0.0007002349088328427,
0.000009986414601413213,
0.00020621946151918284
],
[
0.000009986414601413213,
-0.000687814305672335,
-0.00011908799412185255
],
[
0.00020621946151918284,
-0.00011908799412185255,
0.00039989348969534034
]
] | true
| null | null | null | null | null | 0.068273
| 0.036605
| null |
CO_7433067309194565105728508
|
7433067309194565105728508874401919312787829612120088703985303576970310587562102992639203842094812698996977052662112317416949119205531707694372247365253111
|
4302365455096308946892415042860955519095039056448184098608800110273360506135876660545587067525265453980718788790432344392805414172666911157726511261526419
|
[
[
2.74188,
-0.000532,
0.005991
],
[
-1.3714,
2.37428,
-0.00599
],
[
1.36731,
-0.789416,
8.93156
]
] |
[
[
-0.00409,
1.58486,
8.922
],
[
1.36992,
0.79157,
2.12533
],
[
2.73997,
0.00057,
4.47475
],
[
1.36788,
0.79275,
6.80481
]
] |
[
true,
true,
true
] |
CuPd3
|
CuPd3
|
A3B
|
[
"Cu",
"Pd"
] |
[
0.25,
0.75
] |
[
29,
46,
46,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_381"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4981965820679326387322330
|
4981965820679326387322330193383906024303773015003281893560264106144853627817114198939994936715092163710434736183706505617162135031441432509439464241061155
| 2025-04-16T18:57:59
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -12.636536
|
[
[
-0.001665,
0.391313,
0.391311
],
[
0.001675,
-0.391206,
-0.391207
],
[
-0.000011,
-0.000107,
-0.000104
]
] |
[
[
-0.004258019940768817,
0.00015865916197995241,
0.00015872157707121125
],
[
0.00015865916197995241,
-0.0037902812468751258,
0.005635271344486217
],
[
0.00015872157707121125,
0.005635271344486217,
-0.0037902812468751258
]
] | true
| null | null | null | null | null | 0.553401
| 0.368934
| null |
CO_6195586137797439294449231
|
6195586137797439294449231796445878126112968508528369590088442093020383391606331861649856639855311913054795495485516481918985447253019533127075275063886582
|
4949282683443803699506841353678873204375504100419627494898778223630835929191828139710370586134203070737219875860537411833581554217341679378261759123881955
|
[
[
1.48297,
-1.48148,
1.48417
],
[
1.48297,
1.48417,
-1.48148
],
[
1.48162,
4.44487,
4.44487
]
] |
[
[
2.96594,
0.00584,
0.00584
],
[
1.48252,
1.47937,
1.47937
],
[
2.96504,
2.96504,
2.96504
]
] |
[
true,
true,
true
] |
Cu2Pd
|
Cu2Pd
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
29,
29,
46
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_189"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1009488012583525332513843
|
10094880125835253325138434503692252153120248674719527936906256581814150485655506536840330450367208331188035824629538994140068070056993446897243357130672712
| 2025-04-16T21:30:02
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -14.342871
|
[
[
0.000029,
-0.000021,
0.000046
],
[
0.270195,
-0.271858,
0.000128
],
[
-0.270224,
0.271878,
-0.000174
]
] |
[
[
-0.0012337591089133437,
-0.0006116678943365593,
0.00001185886733917819
],
[
-0.0006116678943365593,
-0.0012264565432360602,
-0.000010236074966448542
],
[
0.00001185886733917819,
-0.000010236074966448542,
-0.001109428247125749
]
] | true
| null | null | null | null | null | 0.383326
| 0.255558
| null |
CO_1198786467425373305000575
|
1198786467425373305000575445761322263418380393773842658008693452420713765434201015773932676202843152431394760460698442055113748436636108180185005156106897
|
11394281022854655015766808981539901593213647441026911895140615519681897253969242166592895525774655294443014480459348979200266630812566168565227725559314391
|
[
[
1.92288,
1.92388,
0.000336
],
[
-1.92254,
3.84508,
1.92254
],
[
-0.000012,
0.000025,
3.84515
]
] |
[
[
1.92286,
1.92391,
3.84548
],
[
0.00194,
1.92117,
1.92268
],
[
-0.00162,
3.84782,
3.84535
]
] |
[
true,
true,
true
] |
CuPd2
|
CuPd2
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
29,
46,
46
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_215"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1007794443944498373494242
|
10077944439444983734942423187204439025673094850400034481268486389498161913122830892084598801723960167280485648844731728389937987531245020197548219066167772
| 2025-04-16T22:03:29
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -23.946449
|
[
[
-0.025021,
0.025066,
0.000381
],
[
0.024945,
-0.024957,
-0.001456
],
[
0.000119,
-0.000173,
0.001835
],
[
-0.498692,
0.498653,
0.000937
],
[
0.49867,
-0.498659,
-0.0019
],
[
-0.000021,
0.00007,
0.000204
]
] |
[
[
-0.005932804084517072,
0.00046130993949403164,
-0.00004512611098013596
],
[
0.00046130993949403164,
-0.005932928914699589,
0.00004506369588887712
],
[
-0.00004512611098013596,
0.00004506369588887712,
-0.0061223587166701465
]
] | true
| null | null | null | null | null | 0.70523
| 0.247208
| null |
CO_1121289447924369545173708
|
11212894479243695451737087307115867693161052942283557544035820551088014254382347220070784598998849351164566007451649322659225459506680259855469179084094698
|
5015969814272272089728778866938560350582536066729612320920922983095398329592007819944083489155163979303978648082484856730171918420151477925269844932911403
|
[
[
-0.000216,
0.000216,
2.92138
],
[
2.92115,
2.92115,
0
],
[
-4.38154,
4.38154,
1.46051
]
] |
[
[
-0.00139,
0.00139,
2.92138
],
[
-1.45942,
1.45942,
1.46063
],
[
-2.92116,
2.92117,
2.92127
],
[
1.45649,
1.46467,
1.46069
],
[
0.00387,
2.91728,
2.92133
],
[
-1.46049,
4.38164,
1.46057
]
] |
[
true,
true,
true
] |
Cu5Pd
|
Cu5Pd
|
A5B
|
[
"Cu",
"Pd"
] |
[
0.8333333333333334,
0.16666666666666666
] |
[
29,
29,
29,
29,
29,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_223"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4438465495060999620853213
|
4438465495060999620853213106484591206790681401648155174056233334054361689236316926721359835563365413652051149896942039993450152489705243472618038118531102
| 2025-04-16T21:37:22
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -23.858555
|
[
[
-0.055038,
-0.004256,
-0.043519
],
[
-0.050048,
0.099835,
0.050904
],
[
-0.000642,
-0.000606,
-0.000246
],
[
0.051039,
-0.099491,
-0.051084
],
[
0.054456,
0.004303,
0.043869
],
[
0.000233,
0.000214,
0.000076
]
] |
[
[
0.0007891139987854202,
-0.0009624407072111984,
-0.0008633255422921722
],
[
-0.0009624407072111984,
0.0009136321058467913,
0.0008767447869128213
],
[
-0.0008633255422921722,
0.0008767447869128213,
0.0014428496646304327
]
] | true
| null | null | null | null | null | 0.122935
| 0.064544
| null |
CO_4993945905095878649905543
|
4993945905095878649905543752429371724221824220497268550486595132190610237021808806201117390175518907242138200011213277442834226251507221430110629556663240
|
6842031196692865452816802575495755431769358981909287668323131705902772911363693641496204581621211085311920335106254240669678022867796121466046258305995370
|
[
[
1.50206,
-1.50527,
1.46001
],
[
-1.45741,
4.3782,
4.37713
],
[
-4.38911,
-1.46562,
1.46405
]
] |
[
[
1.4669,
-1.46133,
1.47627
],
[
-0.00196,
-0.04757,
2.88521
],
[
-1.43327,
1.42675,
4.37944
],
[
-1.40716,
-1.47714,
1.49655
],
[
-2.87603,
-0.06337,
2.90549
],
[
-4.37886,
1.44657,
4.38146
]
] |
[
true,
true,
true
] |
Cu5Pd
|
Cu5Pd
|
A5B
|
[
"Cu",
"Pd"
] |
[
0.8333333333333334,
0.16666666666666666
] |
[
29,
29,
29,
29,
29,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_357"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4448664582565441512754740
|
4448664582565441512754740493242635897765762529792719869046607345529110474428620318443177011385965605813931826982502380583158048110350194807463605579579980
| 2025-04-16T21:44:51
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -18.20111
|
[
[
-0.056308,
0.03962,
-0.03956
],
[
0.05635,
-0.039592,
0.039533
],
[
0.082006,
-0.016948,
0.016988
],
[
-0.082048,
0.01692,
-0.016962
]
] |
[
[
0.0007099092479779617,
0.00014573923808937407,
-0.0001458016531806329
],
[
0.00014573923808937407,
0.0015798507899435702,
0.0006645334766327904
],
[
-0.0001458016531806329,
0.0006645334766327904,
0.0015797883748523115
]
] | true
| null | null | null | null | null | 0.085474
| 0.082433
| null |
CO_1795493183059872192295267
|
1795493183059872192295267799566579987460698214680169836732431956390581515280959360060819776442818511804524660456879236544255606108274879628492327095685868
|
2898994770557569394111111254983603192276360510520032444806862407286477900400332420616404418655748826048736052613456085276732516797826291403154583826864686
|
[
[
1.66225,
-1.50383,
1.50383
],
[
0,
2.948,
2.948
],
[
-4.56649,
-1.50974,
1.50974
]
] |
[
[
-3.08457,
-2.78828,
2.78828
],
[
0.28539,
-0.2566,
3.20461
],
[
-1.2784,
-1.4782,
1.4782
],
[
-3.18303,
-0.06285,
3.01086
]
] |
[
true,
true,
true
] |
Cu2Pd2
|
CuPd
|
AB
|
[
"Cu",
"Pd"
] |
[
0.5,
0.5
] |
[
29,
29,
46,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_495"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1010477392394471890706928
|
10104773923944718907069287650556337686989640921659705350291905857419146793228532711684754042098639317263825797609811367424642419875953182832977058440976095
| 2025-04-16T18:59:53
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -25.504257
|
[
[
0.000001,
-0.000001,
-0.561964
],
[
0.000001,
-0.000001,
0.560853
],
[
-0.000001,
0.000001,
-0.560136
],
[
-0.000002,
0,
0.56068
],
[
0.000004,
0,
0.001118
],
[
-0.000002,
0.000001,
-0.000552
]
] |
[
[
-0.01429898533194225,
3.744905475529955e-7,
0
],
[
3.744905475529955e-7,
-0.014298798086668472,
0
],
[
0,
0,
-0.0012949883134382584
]
] | true
| null | null | null | null | null | 0.561964
| 0.374217
| null |
CO_8389032343541118815793587
|
8389032343541118815793587099362289351869644327622429170343432593207469486129871415005232110158958658243034538644216887473363050331523665094081182898155774
|
4671448140733007690138316882224805435670835520353583163741932429585282918363261369985694576515268774232613095685272716990128676096821253934369508256161691
|
[
[
2.64094,
0,
0
],
[
-1.32047,
2.28712,
0
],
[
0,
0,
12.9302
]
] |
[
[
0,
0,
12.9257
],
[
0,
0,
4.31466
],
[
1.32047,
0.76237,
6.46054
],
[
1.32047,
0.76237,
10.7798
],
[
0,
0,
8.62017
],
[
1.32047,
0.76237,
2.15504
]
] |
[
true,
true,
true
] |
Cu4Pd2
|
Cu2Pd
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
29,
29,
29,
29,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_239"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4472261779850593493088892
|
4472261779850593493088892289893085045729416805718482833625275266704763683432673852595482437877891954578517442418476045458389695850420086073895497170674891
| 2025-04-17T18:16:17
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -25.537519
|
[
[
-0.743803,
0.058455,
-0.002412
],
[
-0.334095,
-0.341398,
-0.000705
],
[
0.333983,
0.341464,
0.000685
],
[
0.74371,
-0.058558,
0.002488
],
[
0.79762,
-0.606907,
-0.00504
],
[
-0.797415,
0.606944,
0.004983
]
] |
[
[
-0.008488327581018713,
0.005454517240200638,
-0.00004481403552384179
],
[
0.005454517240200638,
-0.01115214126085443,
-0.000024279470499685872
],
[
-0.00004481403552384179,
-0.000024279470499685872,
-0.00913432377554763
]
] | true
| null | null | null | null | null | 1.002277
| 0.741974
| null |
CO_2876230430750281046233471
|
2876230430750281046233471658978738622882852446810598376393703953480026651720588828025247669135120143159313409598988409344137889460748100987386378388722307
|
2764623940322620062496253041179389824729434148863141812130333859919173991347077303652836624226868808694723167538655060728386136731694334372229975300948387
|
[
[
-0.001947,
0.000347,
2.96551
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[
-1.48671,
4.44914,
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[
-5.92943,
0.001131,
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]
] |
[
[
-1.49873,
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1.48246
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[
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1.4826
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[
-2.96332,
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[
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],
[
-4.43757,
1.47284,
1.48242
],
[
-5.94524,
2.97834,
-0.00051
]
] |
[
true,
true,
true
] |
Cu4Pd2
|
Cu2Pd
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
29,
29,
29,
29,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_271"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1050727892231497122938515
|
10507278922314971229385156104079395097318802405672806807698547571864623392343340023065165494428606545612377474398533212795722314940379956754002240635279109
| 2025-04-16T15:43:22
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -12.76205
|
[
[
-0.174138,
0.174146,
-0.174118
],
[
0.174051,
-0.174052,
0.174112
],
[
0.000086,
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0.000006
]
] |
[
[
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0.003367356588505277,
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],
[
0.003367356588505277,
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0.003367231758322759
],
[
-0.003367231758322759,
0.003367231758322759,
-0.005133329180582686
]
] | true
| null | null | null | null | null | 0.301609
| 0.201079
| null |
CO_1938856077372452592180600
|
1938856077372452592180600142682342538036504156360920160373770539069789044584796957887892874561380617292508776842479442679550185079297294049896145217283319
|
529290990430016385127137031237863840379120601599404478605996630165273844387683253589641829564376229512674480181116448045012385101840017224733050902154994
|
[
[
1.4827,
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1.4827
],
[
0,
2.96417,
2.96417
],
[
-2.96417,
0,
2.96417
]
] |
[
[
1.48146,
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1.48146
],
[
0.00165,
-0.00165,
2.96582
],
[
-1.48188,
1.48188,
4.44647
]
] |
[
true,
true,
true
] |
Cu2Pd
|
Cu2Pd
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
29,
29,
46
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_218"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1013391857790098749135743
|
10133918577900987491357436470662453005708247797070860048688673845321758924543718362171148793265074724623833299145659988287029965361194905847758737202208208
| 2025-04-16T17:09:36
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -23.295786
|
[
[
0.021189,
-0.000837,
-0.003793
],
[
-0.022231,
-0.00085,
0.005336
],
[
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0.000445,
-0.004572
],
[
0.000831,
0.000614,
-0.000577
],
[
0.012295,
0.000629,
0.003606
]
] |
[
[
-0.005639827646148112,
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],
[
-0.0008859198053278697,
0.0018166536461795809,
0.0007364356617629656
],
[
-0.0005925064613200977,
0.0007364356617629656,
0.0017662846675337034
]
] | true
| null | null | null | null | null | 0.022878
| 0.014272
| null |
CO_6490802785548039475855199
|
6490802785548039475855199337935052024925357596192772544340987529871828692703396584622467341910438733329420274957685688288858757258032948594947725721471921
|
3449085314979065719329381832229706661423491550851886081228012123833007804912937875352220962852527389775184872558950837162840844888983651826949423190969716
|
[
[
1.54498,
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1.55128
],
[
-0.026879,
3.0124,
3.05469
],
[
-4.51985,
-1.49744,
4.52015
]
] |
[
[
1.34707,
1.61932,
4.45322
],
[
0.1833,
-0.17621,
3.20942
],
[
-1.32693,
1.48281,
4.58266
],
[
-1.4813,
-1.53337,
4.56405
],
[
-3.20753,
0.00958,
6.04885
]
] |
[
true,
true,
true
] |
Cu2Pd3
|
Cu2Pd3
|
A3B2
|
[
"Cu",
"Pd"
] |
[
0.4,
0.6
] |
[
29,
29,
46,
46,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_483"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1050987236399610568009525
|
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| 2025-04-16T19:05:56
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -24.109048
|
[
[
0.05107,
-0.047984,
0.256299
],
[
0.079173,
-0.08114,
0.214937
],
[
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0.000012,
0.000027
],
[
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0.081144,
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],
[
-0.051029,
0.047952,
-0.256319
],
[
-0.000049,
0.000016,
-0.000012
]
] |
[
[
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-0.00289936823424655,
0.00006709622310324502
],
[
-0.00289936823424655,
-0.004780371839513987,
0.0002972830796658196
],
[
0.00006709622310324502,
0.0002972830796658196,
0.0005626096326071168
]
] | true
| null | null | null | null | null | 0.265712
| 0.169583
| null |
CO_5614194466770507739705053
|
5614194466770507739705053345530898547711573100330545664460620827098012315706135961772857136271384536093742582457412790663916410873587629853629956501412068
|
8406325670054705277829163339269477005556281927071978486822894755238046645417931426261354664560235606197305439175121145889996186178338659967126012405221493
|
[
[
1.85439,
1.83941,
0.004739
],
[
-3.67866,
1.83933,
1.83888
],
[
3.67899,
-1.8395,
5.51821
]
] |
[
[
1.85451,
1.83929,
0.02246
],
[
0.02053,
1.82889,
1.86054
],
[
-1.8342,
1.8393,
3.67986
],
[
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0.01038,
3.66031
],
[
0.01013,
1.8394,
5.50313
],
[
1.84463,
-0.00011,
5.51953
]
] |
[
true,
true,
true
] |
Cu5Pd
|
Cu5Pd
|
A5B
|
[
"Cu",
"Pd"
] |
[
0.8333333333333334,
0.16666666666666666
] |
[
29,
29,
29,
29,
29,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_279"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4531370905041057255652960
|
4531370905041057255652960296895334841858802979015738760143625622866406770347332074779528074676191620724012988198931346324309477734645018877130245344787999
| 2025-04-16T15:09:27
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -16.464168
|
[
[
0.000016,
0.000017,
0.000014
],
[
-0.000036,
-0.000035,
-0.000001
],
[
-0.000017,
0.000048,
0.000051
],
[
0.000036,
-0.00003,
-0.000064
]
] |
[
[
0.00015603772814708146,
0.0006327017800907859,
-0.0006332635159121153
],
[
0.0006327017800907859,
-0.00021533206484297243,
0.0005456327277847144
],
[
-0.0006332635159121153,
0.0005456327277847144,
-0.00021695485721570204
]
] | true
| null | null | null | null | null | 0.000079
| 0.000057
| null |
CO_1139486146936588949508937
|
11394861469365889495089372532550664961508673629286614205137889231773085706932837396414597763839812218720102483023709102331981442503994840901443166309429141
|
6004509836898891427173111517688937604527794451403244444466475957204353713315823015785330812503372782233332537198414691503747013369931808584687273299402490
|
[
[
1.48203,
-1.5081,
1.5081
],
[
1.47584,
4.42742,
1.47551
],
[
-1.47584,
1.47551,
4.42742
]
] |
[
[
0,
0,
0
],
[
0.0031,
-0.01629,
2.96776
],
[
0,
2.95146,
2.95146
],
[
1.47894,
1.45966,
1.49181
]
] |
[
true,
true,
true
] |
Cu3Pd
|
Cu3Pd
|
A3B
|
[
"Cu",
"Pd"
] |
[
0.75,
0.25
] |
[
29,
29,
29,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_336"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4552876464859802898201030
|
4552876464859802898201030672579025888624800290397770479265468959830388392777543810352511568802716780150111004799874418574158963590375173084041617378706082
| 2025-04-16T21:09:01
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -27.225608
|
[
[
0.000028,
0.000011,
-0.00003
],
[
0.138681,
0.080951,
0.003333
],
[
-0.13867,
-0.080943,
-0.0033
],
[
-0.000012,
-0.000008,
-0.0001
],
[
-0.372482,
-0.212767,
-0.089485
],
[
0.372455,
0.212757,
0.089582
]
] |
[
[
0.0009809155742238128,
0.009627090921036113,
0.00238450614645244
],
[
0.009627090921036113,
-0.010028669618195443,
0.001334621896387617
],
[
0.00238450614645244,
0.001334621896387617,
-0.014827391494539526
]
] | true
| null | null | null | null | null | 0.438201
| 0.199625
| null |
CO_1261557459006852460512488
|
1261557459006852460512488902808968136619455747423127573119722126934302404663921705619614956135281061607030638918165381680929067247302057549465060839353642
|
1551933417040711895853200651607887626293433749613343873162418805845495354681576298598971598331493939898449300275213627363325370975243048103997689290877088
|
[
[
-1.33959,
2.32023,
0
],
[
-4.01876,
-2.32023,
0
],
[
-1.33959,
0.77341,
6.5626
]
] |
[
[
0,
0,
0
],
[
-1.33959,
0.77341,
2.18753
],
[
-5.35834,
0,
4.37507
],
[
-2.67917,
0,
0
],
[
-4.01876,
0.77341,
2.18753
],
[
-2.67917,
0,
4.37507
]
] |
[
true,
true,
true
] |
Cu3Pd3
|
CuPd
|
AB
|
[
"Cu",
"Pd"
] |
[
0.5,
0.5
] |
[
29,
29,
29,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_33"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1054476856418187124472606
|
10544768564181871244726068213487916643693002901532396873722209006142591026726398023001681358695590949633427766327599020592806681465781848963283998049011976
| 2025-04-16T19:04:44
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -22.080274
|
[
[
-0.094668,
0.096249,
-0.007203
],
[
-0.000506,
-0.00037,
-0.000217
],
[
0.094796,
-0.095505,
0.007881
],
[
0.211204,
-0.209854,
-0.446889
],
[
-0.210825,
0.20948,
0.446428
]
] |
[
[
-0.0058851189547953235,
-0.004649050487505403,
0.0023484926387960935
],
[
-0.004649050487505403,
-0.006317468291945258,
-0.0016201085238055175
],
[
0.0023484926387960935,
-0.0016201085238055175,
-0.0034299589250378856
]
] | true
| null | null | null | null | null | 0.536988
| 0.26879
| null |
CO_6679507984592646375749528
|
6679507984592646375749528149291775318416062427278081469595063143378080675865280639143571780597997874769940857669782145143270406734040300429818392464201846
|
9532198820351313825189273279080984328989427996305350301278247259662563854348919122947583374544492193493040321443887290061006492211701285040010782340263820
|
[
[
1.88774,
1.88106,
0.008829
],
[
-3.75325,
1.87816,
-1.87204
],
[
-0.000866,
1.87994,
5.6381
]
] |
[
[
-0.00348,
1.88256,
5.63623
],
[
0.0041,
1.88003,
1.88437
],
[
0.01081,
3.75745,
3.7706
],
[
-1.86649,
1.87106,
-0.009
],
[
-1.87858,
3.76716,
1.90569
]
] |
[
true,
true,
true
] |
Cu3Pd2
|
Cu3Pd2
|
A3B2
|
[
"Cu",
"Pd"
] |
[
0.6,
0.4
] |
[
29,
29,
29,
46,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_306"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1054016575737009203214906
|
10540165757370092032149064330635723887373235115093884462634015811929295503490606794892677849152476733765117073855223371744821134170842996461900900727152088
| 2025-04-17T17:45:49
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -21.962195
|
[
[
-0.048572,
-0.192804,
0.087856
],
[
0.048631,
0.193309,
-0.088067
],
[
0.000142,
-0.00051,
0.000419
],
[
-0.16753,
-0.255438,
0.066241
],
[
0.16733,
0.255443,
-0.066449
]
] |
[
[
-0.006817787663476059,
-0.004094305156396899,
0.005746807112565751
],
[
-0.004094305156396899,
0.0038491386779322054,
0.003027506416600933
],
[
0.005746807112565751,
0.003027506416600933,
-0.0036644524228973195
]
] | true
| null | null | null | null | null | 0.312574
| 0.212212
| null |
CO_3978547803432418968122620
|
3978547803432418968122620415596303627677418937824358737087643705431632713688391841849531379118691448334813629298600707817070607742913680631767317347486449
|
342209958519893132135042135059887102435611633283918341647539586158682547921198005398999683212407327786867104424929307872106943330683411744723071904089001
|
[
[
-0.314603,
2.81102,
-2.72262
],
[
-3.38425,
-2.91131,
0.176076
],
[
-5.07448,
1.42172,
1.58185
]
] |
[
[
-3.36341,
-2.81083,
0.16005
],
[
-5.34776,
1.25457,
-1.10732
],
[
-6.89281,
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0.3173
],
[
-1.81133,
1.38028,
-1.3479
],
[
-3.5156,
-0.02522,
0.22456
]
] |
[
true,
true,
true
] |
Cu3Pd2
|
Cu3Pd2
|
A3B2
|
[
"Cu",
"Pd"
] |
[
0.6,
0.4
] |
[
29,
29,
29,
46,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_473"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4590801202751927131840892
|
4590801202751927131840892479675537578885067810618976029262155761561444521924575092483476692375449231925922937780723569734114134220500607108078617349014284
| 2025-04-16T16:32:50
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -28.166912
|
[
[
0.000007,
-0.000314,
0.314902
],
[
0,
-0.001058,
-0.337425
],
[
-0.000002,
0.000838,
0.000333
],
[
0.000015,
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-0.081265
],
[
-0.00001,
0.001114,
-1.0527
],
[
-0.000009,
0.000392,
1.156156
]
] |
[
[
-0.010461518276075447,
-3.120754562941629e-7,
0
],
[
-3.120754562941629e-7,
-0.010516069065835666,
0.000047809959904265756
],
[
0,
0.000047809959904265756,
-0.011989002804452855
]
] | true
| null | null | null | null | null | 1.156156
| 0.49056
| null |
CO_5974239005224238637180044
|
5974239005224238637180044962634018856213916315166991235372739322124266560996122019836889856911525013961012910000103729384499627791824844993091613751879654
|
10979587527537846634172954018939285911157592467536127617845627710237103872034810513490583685866949884485822360671135548353633825725622034530042856927339427
|
[
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2.71783,
0,
0
],
[
-1.35892,
2.35371,
0
],
[
0,
1.56914,
13.3146
]
] |
[
[
0,
0,
0
],
[
1.35892,
0.78457,
2.2191
],
[
1.35892,
0.78457,
6.6573
],
[
0,
1.56914,
8.8764
],
[
1.35892,
2.35371,
4.4382
],
[
0,
3.13828,
11.0955
]
] |
[
true,
true,
true
] |
Cu2Pd4
|
CuPd2
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
29,
29,
46,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_32"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4587882531551461466761236
|
4587882531551461466761236818748897765842524505653029701582336900891246721831216296693229535464466035981829307032982015311855249576108491541134255182721635
| 2025-04-16T21:44:51
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -18.217426
|
[
[
0.000002,
0.000003,
0.000225
],
[
0.000001,
0.000001,
-0.000593
],
[
0.000003,
-0.000004,
-0.000363
],
[
-0.000006,
0,
0.000731
]
] |
[
[
-0.0005322758982553242,
4.36905638811828e-7,
0
],
[
4.36905638811828e-7,
-0.0005312148417039241,
0
],
[
0,
0,
0.007171369155457345
]
] | true
| null | null | null | null | null | 0.000731
| 0.000478
| null |
CO_1923278030510231528564185
|
192327803051023152856418591659338928617200062424549829757430735971268483578583985697036455366868216887476017761561063580998981457392007922322749604264172
|
2961658821499605494640815028169244083558617090992481821853325221984461617066835384064621788822820506078598904475670094539211262097905914114459844157950604
|
[
[
2.70584,
0,
0
],
[
-1.35292,
2.34333,
0
],
[
0,
0,
8.72403
]
] |
[
[
1.35292,
0.78111,
2.18101
],
[
1.35292,
0.78111,
6.54302
],
[
0,
0,
8.72402
],
[
0,
1.56222,
4.36202
]
] |
[
true,
true,
true
] |
Cu2Pd2
|
CuPd
|
AB
|
[
"Cu",
"Pd"
] |
[
0.5,
0.5
] |
[
29,
29,
46,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_307"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1017431308692095762905416
|
10174313086920957629054161796565728388480281916041229183738581516218125673707363414276616220927549703767589052047582617313398797028107454962255109314499939
| 2025-04-17T18:06:06
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -18.224218
|
[
[
0.000024,
0.00002,
-0.000011
],
[
-0.000036,
-0.000012,
0.000043
],
[
0.000006,
-0.000003,
-0.002276
],
[
0.000006,
-0.000005,
0.002245
]
] |
[
[
-0.0012913058230539871,
0.00000193486782902381,
0
],
[
0.00000193486782902381,
-0.0012920548041490932,
0
],
[
0,
0,
0.006909600262717802
]
] | true
| null | null | null | null | null | 0.002276
| 0.001153
| null |
CO_7211277306943358782069708
|
7211277306943358782069708523303663403516329817893540800167403671494142810247541360528241211588894426418842592969982644993036838643471777121773811930532712
|
5839664081985547711449535665033342077090805841065549104939895060658884729352609094237825242390327758412327301133993989068224078229697961019500751448814033
|
[
[
2.70098,
0.000001,
0
],
[
-1.35047,
2.33911,
0
],
[
0,
0,
8.72451
]
] |
[
[
1.3505,
2.3391,
8.72449
],
[
0.00002,
1.55941,
4.36227
],
[
1.35049,
0.7797,
2.18113
],
[
1.35049,
0.7797,
6.54338
]
] |
[
true,
true,
true
] |
Cu2Pd2
|
CuPd
|
AB
|
[
"Cu",
"Pd"
] |
[
0.5,
0.5
] |
[
29,
29,
46,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_162"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1056974233645254027277607
|
10569742336452540272776075892171429266728974363062917429207333310498148379430980566222932060486848993490511054690217502065241007847634250160327012065163605
| 2025-04-16T20:52:01
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -20.283334
|
[
[
-0.386209,
0.37847,
0.001049
],
[
-0.379931,
-0.385661,
0.000436
],
[
0.379215,
0.386312,
0.000328
],
[
0.386403,
-0.378852,
-0.001874
],
[
0.000523,
-0.000269,
0.000061
]
] |
[
[
-0.006679413406155227,
-0.000018100376465061445,
0.00009274882561062521
],
[
-0.000018100376465061445,
-0.006562572355318692,
0.00004025773386194701
],
[
0.00009274882561062521,
0.00004025773386194701,
-0.006637907370468103
]
] | true
| null | null | null | null | null | 0.541371
| 0.433036
| null |
CO_1001609971731313205371175
|
10016099717313132053711754448603763930325665665960493739286384900123905282255150877442569864335713435347212509619955646808097226298030525128012137429292001
|
10793197497267674595624879179326967845603970177022132517897008431280547824707135266523788465808862092928795317776718728740432430471393840593712786184389042
|
[
[
-0.000236,
-0.000473,
2.92971
],
[
-1.4645,
4.3935,
-1.4645
],
[
-4.3935,
-1.4645,
1.4645
]
] |
[
[
-0.00957,
0.00795,
0
],
[
-1.47259,
1.45465,
1.46492
],
[
-2.9211,
2.93847,
0.00014
],
[
-2.91962,
-0.00832,
2.92957
],
[
-4.39359,
1.46431,
1.46478
]
] |
[
true,
true,
true
] |
Cu4Pd
|
Cu4Pd
|
A4B
|
[
"Cu",
"Pd"
] |
[
0.8,
0.2
] |
[
29,
29,
29,
29,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_320"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1018261971720865807206234
|
1018261971720865807206234211927250235231589994573407847983937255039893655116026025989657816062242074613955981265495084027767841391139193096577231997164185
| 2025-04-16T17:31:44
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -24.084496
|
[
[
0.039085,
0.202503,
0.20126
],
[
-0.351677,
-0.206119,
-0.203182
],
[
-0.000031,
0.000014,
0.000025
],
[
0.351612,
0.206127,
0.20319
],
[
-0.039028,
-0.202523,
-0.201274
],
[
0.000038,
-0.000002,
-0.000018
]
] |
[
[
-0.0018477987767177384,
0.00006110437434239709,
0.00016777176530374197
],
[
0.00006110437434239709,
-0.008451502677176002,
0.005935550348532461
],
[
0.00016777176530374197,
0.005935550348532461,
-0.008454061695917614
]
] | true
| null | null | null | null | null | 0.455461
| 0.247886
| null |
CO_1142582597358945027078920
|
11425825973589450270789204894075972337290483349082197810258532811323183698949101861216762185441558375902167066143259496194555187320214423498787480158453609
|
5440601666875673031398129035980977773974960738832317642961247537530599879680165853872655299253030937199367747822847051738264841879901665861786435501095346
|
[
[
0.000227,
-1.83841,
1.83946
],
[
1.83838,
3.67683,
5.51523
],
[
-3.67671,
1.83839,
1.83841
]
] |
[
[
0.00097,
-1.83643,
1.84144
],
[
-0.00308,
-0.00212,
3.67558
],
[
0.00016,
1.83841,
5.51593
],
[
-1.83497,
0.0021,
1.84105
],
[
-1.83902,
1.83642,
3.67519
],
[
-1.83831,
3.67681,
5.51541
]
] |
[
true,
true,
true
] |
Cu5Pd
|
Cu5Pd
|
A5B
|
[
"Cu",
"Pd"
] |
[
0.8333333333333334,
0.16666666666666666
] |
[
29,
29,
29,
29,
29,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_183"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1020942330016554631991547
|
10209423300165546319915471220844187516381672619067037423954671413350442818665001531961472370677160768939338939933729864468067982975976873511874527924126086
| 2025-04-16T15:09:27
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -23.428872
|
[
[
0.188109,
0.019573,
-0.016061
],
[
-0.190378,
-0.018927,
0.015866
],
[
-0.021441,
0.192272,
0.010325
],
[
0.001181,
-0.000039,
0.000057
],
[
0.022529,
-0.192879,
-0.010187
]
] |
[
[
-0.0018108490426925097,
0.0029889963052942333,
0.0024073500698531727
],
[
0.0029889963052942333,
0.004686686787534479,
0.0002130227064663956
],
[
0.0024073500698531727,
0.0002130227064663956,
0.001285750879931951
]
] | true
| null | null | null | null | null | 0.194457
| 0.154232
| null |
CO_5156824152263598608777389
|
515682415226359860877738930101366818429341747007936534144662843015223525064136490766102264872030311290986162174250164537442943808196539564972824237760208
|
2361569646763810349915274561329356232235200029353354792143176356194888411673833945717603469529788757751447544820890390695858251883585178752007381939680669
|
[
[
0.08704,
0.0287,
2.90556
],
[
-1.62939,
4.46035,
-1.45504
],
[
-4.81581,
-1.46908,
1.55943
]
] |
[
[
-0.08202,
0.09011,
0.0012
],
[
-1.48068,
1.41743,
1.472
],
[
-3.06052,
2.90917,
0.03637
],
[
-3.14573,
0.03358,
2.96909
],
[
-4.94738,
1.58965,
1.54121
]
] |
[
true,
true,
true
] |
Cu2Pd3
|
Cu2Pd3
|
A3B2
|
[
"Cu",
"Pd"
] |
[
0.4,
0.6
] |
[
29,
29,
46,
46,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_458"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1021674087148620431670721
|
10216740871486204316707211061632008220932524286008000937331356713582287033550476284199286105585019305949884513950884209130255464393862595834869183741499453
| 2025-04-17T17:45:49
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -3.727327
|
[
[
0,
0.000001,
0.000002
]
] |
[
[
0.0019716303177752625,
0,
0.0000440650544287358
],
[
0,
0.0019092152265164297,
0
],
[
0.0000440650544287358,
0,
0.002075863520177513
]
] | true
| null | null | null | null | null | 0.000002
| 0.000002
| null |
CO_6402587842765456286434943
|
6402587842765456286434943607348994620348462615721835651967927556465088244553417101196346211364077585827349177713775449815049131752025078102558211469383009
|
6402587842765456286434943607348994620348462615721835651967927556465088244553417101196346211364077585827349177713775449815049131752025078102558211469383009
|
[
[
1.82918,
0,
1.82918
],
[
1.82918,
1.82918,
0
],
[
-1.82918,
1.82918,
0
]
] |
[
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Cu
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_192"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4713539836751847726384072
|
4713539836751847726384072581166884792833533939273636959378799142057822843467188607949107435527072954882707538726161734048141128242833001832762665141912577
| 2025-04-16T17:13:54
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -16.583734
|
[
[
-0.421884,
0.425289,
0.000788
],
[
-0.000026,
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0.000019
],
[
0.421886,
-0.42529,
-0.000761
],
[
0.000023,
0.000076,
-0.000046
]
] |
[
[
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0.00005598633685917283
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[
-0.0000906267125078249,
-0.0039317762587589,
-0.000021907697031850237
],
[
0.00005598633685917283,
-0.000021907697031850237,
-0.004046432781401375
]
] | true
| null | null | null | null | null | 0.599049
| 0.299568
| null |
CO_7207767441527093593936983
|
7207767441527093593936983448633049289643799872854924402303970481629754240467185580657879001766144771012068921007948560581959104515224220820977167449661312
|
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|
[
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2.93973
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[
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1.46986,
1.46986
],
[
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0
]
] |
[
[
0,
0,
0
],
[
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1.46986
],
[
-1.46986,
-1.46986,
1.46986
],
[
-2.93973,
0,
2.93973
]
] |
[
true,
true,
true
] |
Cu3Pd
|
Cu3Pd
|
A3B
|
[
"Cu",
"Pd"
] |
[
0.75,
0.25
] |
[
29,
29,
29,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_24"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4726934687512443455469244
|
4726934687512443455469244486723423836236407735220844271838428388745655469330880343119142842118169093195242640354963991244783732288546946516668934056670822
| 2025-04-16T16:32:22
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -19.376369
|
[
[
-0.000101,
-0.000101,
0.000004
],
[
0.000125,
0.000124,
-0.000009
],
[
0.000119,
-0.000129,
-0.000239
],
[
-0.000144,
0.000105,
0.000244
]
] |
[
[
-0.0015565075458127669,
0.0008027204886798459,
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],
[
0.0008027204886798459,
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0.0008034694697749518
],
[
-0.0008029077339536223,
0.0008034694697749518,
-0.0013452948769928775
]
] | true
| null | null | null | null | null | 0.000302
| 0.000229
| null |
CO_1005595509980282435957346
|
10055955099802824359573461095002954322143859579134152343858655173054134005803340113242381570434041048918345795557151556581943489577506603096114882637797303
|
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|
[
[
1.54043,
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1.54557
],
[
1.53917,
4.61749,
1.53913
],
[
-1.53917,
1.53913,
4.61749
]
] |
[
[
-1.53916,
1.53914,
4.61749
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[
1.53979,
4.61426,
4.62066
],
[
1.54042,
1.53274,
4.62389
],
[
0.00063,
3.07508,
6.15983
]
] |
[
true,
true,
true
] |
CuPd3
|
CuPd3
|
A3B
|
[
"Cu",
"Pd"
] |
[
0.25,
0.75
] |
[
29,
46,
46,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_361"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1025696610692946569318963
|
10256966106929465693189638486727912868643992020191807360422786528090852237502549934217118098538290520854099538940153367487655796544819771101709847482156239
| 2025-04-16T20:20:36
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -27.336017
|
[
[
0.000081,
0.256421,
0
],
[
-0.000256,
-0.452723,
-0.000001
],
[
-0.000566,
0.180911,
0
],
[
0.000408,
0.677435,
0.000001
],
[
0.000307,
-1.25742,
0
],
[
0.000027,
0.595376,
-0.000001
]
] |
[
[
-0.005121470313243507,
0.00005654807268050232,
0
],
[
0.00005654807268050232,
-0.0018444283617897615,
0
],
[
0,
0,
-0.006114494415171534
]
] | true
| null | null | null | null | null | 1.25742
| 0.570048
| null |
CO_5986593263773309404214098
|
5986593263773309404214098534919202520569759795876455243802479303674831418319825702581034498331484501458999152352977872081522397069496393087190651226770112
|
5527815321565510100400131531123678792259769550646573151920077166240489578231334821954308908941743388664522680640411155778804462128554769302194181514564578
|
[
[
0,
0,
3.7905
],
[
-1.89465,
5.68394,
0
],
[
-3.7908,
0.000907,
0
]
] |
[
[
-3.7908,
0.00194,
0
],
[
-3.79055,
1.89297,
1.89525
],
[
-1.8954,
0.00165,
1.89525
],
[
-3.7903,
3.79424,
0
],
[
-1.89515,
1.88661,
0
],
[
-1.8949,
3.79364,
1.89525
]
] |
[
true,
true,
true
] |
Cu3Pd3
|
CuPd
|
AB
|
[
"Cu",
"Pd"
] |
[
0.5,
0.5
] |
[
29,
29,
29,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_377"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1068672303991805935784210
|
10686723039918059357842108787557013077959172464518756128401827925283720361961917865530178447101054377123501336742621731290397707151841583247331772311694446
| 2025-04-17T18:06:06
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -9.102139
|
[
[
-0.000009,
-0.000012,
0.000003
],
[
0.000009,
0.000012,
-0.000003
]
] |
[
[
-0.000010423320240225041,
-4.36905638811828e-7,
0
],
[
-4.36905638811828e-7,
-0.000009799169327636714,
0
],
[
0,
0,
0.0014296800803748192
]
] | true
| null | null | null | null | null | 0.000015
| 0.000015
| null |
CO_1091638278583490323373289
|
10916382785834903233732898168572453893640056984843657393839955999148869343722118370928575233057022299092129995789121424811278444533514608781613046088930080
|
10916382785834903233732898168572453893640056984843657393839955999148869343722118370928575233057022299092129995789121424811278444533514608781613046088930080
|
[
[
2.71579,
0,
0
],
[
-1.35791,
2.35195,
0
],
[
0,
0,
4.3331
]
] |
[
[
0,
0,
0
],
[
1.35789,
0.78398,
2.16655
]
] |
[
true,
true,
true
] |
CuPd
|
CuPd
|
AB
|
[
"Cu",
"Pd"
] |
[
0.5,
0.5
] |
[
29,
46
] | 2
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_285"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4792894510090642446158129
|
479289451009064244615812923844821902353970229188284350849589270712214285197237066228783118659241366313550794507572362309307636598615299639468211007285896
| 2025-04-16T20:22:06
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -16.65553
|
[
[
-0.346594,
0.346594,
0
],
[
0.000017,
-0.000015,
0.000007
],
[
0.34662,
-0.346618,
0
],
[
-0.000044,
0.00004,
-0.000007
]
] |
[
[
-0.006100950340368367,
-0.004083008024879051,
0
],
[
-0.004083008024879051,
-0.0061007630950945906,
0
],
[
0,
0,
-0.0002304989320188687
]
] | true
| null | null | null | null | null | 0.490193
| 0.245109
| null |
CO_9456900158893566378853442
|
9456900158893566378853442413737405079058386754408359012784791062944038675521688279015170528073310303886410114126771413606423037931467666403749489801455561
|
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|
[
[
1.85191,
1.85191,
0
],
[
-3.70382,
3.70382,
0
],
[
0,
0,
3.70382
]
] |
[
[
0,
0,
0
],
[
0,
1.85191,
1.85191
],
[
-1.85191,
1.85191,
0
],
[
-1.85191,
3.70382,
1.85191
]
] |
[
true,
true,
true
] |
Cu3Pd
|
Cu3Pd
|
A3B
|
[
"Cu",
"Pd"
] |
[
0.75,
0.25
] |
[
29,
29,
29,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_130"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4518676528872484369975629
|
4518676528872484369975629997337872120176363604873868670937037947004076671740938243045650075010329089471146422747694798082882932924782696627356795671467345
| 2025-04-16T17:26:14
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -25.68975
|
[
[
0.001942,
-0.267155,
-0.172293
],
[
-0.000187,
0.390975,
-0.200516
],
[
-0.001967,
0.267311,
0.172111
],
[
-0.000016,
-0.391124,
0.200428
],
[
0.000911,
-0.283155,
0.839853
],
[
-0.000683,
0.283148,
-0.839583
]
] |
[
[
-0.013661352759642016,
0.00004874618627314824,
-0.0001055439193186859
],
[
0.00004874618627314824,
0.0007031684181220078,
0.0027914525414600285
],
[
-0.0001055439193186859,
0.0027914525414600285,
-0.010990361344311535
]
] | true
| null | null | null | null | null | 0.886302
| 0.547843
| null |
CO_5599491836674356957764856
|
5599491836674356957764856062552203583356399256767705329454880147939898075062256771661506968819111921397925897177967190516992415635744920034014558511927467
|
8911045174086584571260509232985131080374631130459359762168173523224139880754988842757953636919567396252312560205400502963796743847719436010332158267926329
|
[
[
2.64114,
-0.000946,
-0.000501
],
[
-1.31986,
2.28516,
4.3115
],
[
-0.000185,
-4.57226,
4.31168
]
] |
[
[
1.32128,
2.2823,
4.31024
],
[
0.00041,
0.00226,
4.30979
],
[
1.32088,
0.76284,
2.15616
],
[
0.00042,
-1.52844,
6.46878
],
[
1.32068,
-2.28936,
4.31665
],
[
0.00001,
-1.52198,
2.15042
]
] |
[
true,
true,
true
] |
Cu4Pd2
|
Cu2Pd
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
29,
29,
29,
29,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_182"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4512735660434308533924475
|
4512735660434308533924475914463649396267826039059530156601727761379434302010942141401770867821052160057789422043893158807298876795646826718949134144076992
| 2025-04-16T17:35:02
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -21.619576
|
[
[
-0.467362,
-0.137308,
0.136085
],
[
-0.000094,
-0.000921,
-0.000265
],
[
0.466003,
0.137748,
-0.135625
],
[
0.843931,
0.091472,
-0.089494
],
[
-0.842478,
-0.090991,
0.089299
]
] |
[
[
-0.010367333903365868,
0.005768277903958789,
-0.0058550972958998256
],
[
0.005768277903958789,
-0.010615246645845951,
0.000926801690102405
],
[
-0.0058550972958998256,
0.000926801690102405,
-0.010794814863397612
]
] | true
| null | null | null | null | null | 0.853578
| 0.543377
| null |
CO_5120692180434543447047150
|
5120692180434543447047150458613628025507832351013457415081541495584284207257480931778031651703242267698868982250276683144623142310712195972683300116430444
|
7309932232963591229319435242166645998411772756249730521366027257445168748655421078804672747265107153699360496753841523352603493954249033739413368937085747
|
[
[
1.49257,
-1.49291,
1.49308
],
[
-0.001862,
2.98355,
2.9862
],
[
-4.47263,
-1.49074,
4.47243
]
] |
[
[
1.48399,
1.48819,
4.48172
],
[
0.00027,
-0.00047,
2.98482
],
[
-1.48532,
1.49441,
4.47411
],
[
-1.47899,
-1.49058,
4.47369
],
[
-2.9931,
-0.00111,
5.96836
]
] |
[
true,
true,
true
] |
Cu3Pd2
|
Cu3Pd2
|
A3B2
|
[
"Cu",
"Pd"
] |
[
0.6,
0.4
] |
[
29,
29,
29,
46,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_265"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1070453537155386094533162
|
10704535371553860945331627678689795504375323194156450943980919324542873640022535511243804055143008131575488355183829256106621172479893649101989623761606607
| 2025-04-16T16:00:34
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -18.294678
|
[
[
-0.000191,
0.000001,
-0.000196
],
[
0.000192,
0.000002,
0.00019
],
[
0.001682,
0.000002,
0.001686
],
[
-0.001682,
-0.000005,
-0.001679
]
] |
[
[
-0.0006241509125883258,
-0.0000467489033528656,
0.000004868377118188941
],
[
-0.0000467489033528656,
-0.005281065701592342,
0.00004662407317034794
],
[
0.000004868377118188941,
0.00004662407317034794,
-0.0006240884974970669
]
] | true
| null | null | null | null | null | 0.002382
| 0.001325
| null |
CO_1045845500523888511655422
|
10458455005238885116554222428010670569399072518905830251638846595762576575950798047886417419172744717638584331241922885141381198120071082961288822759567653
|
3014137371585055180133855289479230531909196384308865680627572300845413386560568239898062322930910482336155437570692427312348835364862419195522434386149649
|
[
[
0,
0,
3.78892
],
[
-1.89446,
3.78892,
1.89446
],
[
-3.78892,
0,
0
]
] |
[
[
0,
0,
0
],
[
-3.78892,
1.89446,
1.89446
],
[
-1.89446,
0,
1.89446
],
[
-1.89446,
1.89446,
3.78892
]
] |
[
true,
true,
true
] |
Cu2Pd2
|
CuPd
|
AB
|
[
"Cu",
"Pd"
] |
[
0.5,
0.5
] |
[
29,
29,
46,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_46"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5019293869923896625598176
|
5019293869923896625598176892480083671564227815034858851537732099138018026541356928807230322999904670295116098054053572737024714210730226933133230169553449
| 2025-04-16T20:11:35
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -14.291866
|
[
[
-0.000027,
0.000024,
0.000027
],
[
0.55947,
-0.55947,
-0.559472
],
[
-0.559444,
0.559446,
0.559445
]
] |
[
[
-0.001050945306616223,
-0.0012665894469154895,
-0.0012665270318242307
],
[
-0.0012665894469154895,
-0.0010510077217074818,
0.0012665894469154895
],
[
-0.0012665270318242307,
0.0012665894469154895,
-0.001050945306616223
]
] | true
| null | null | null | null | null | 0.969032
| 0.646021
| null |
CO_6804336539058849798494354
|
680433653905884979849435413960724851421523095077152657161891190374323125100710726162021004022798765839125839487968852072228550079694508079443480196174509
|
3672402385448107805702315003656632726466899750966828344040297865982980737670038731769233217842254099482336341197406000845206350107004237184524943068945504
|
[
[
1.92343,
1.92343,
0
],
[
-3.84453,
3.84453,
3.84453
],
[
0,
-1.92343,
1.92343
]
] |
[
[
0,
-1.92343,
1.92343
],
[
0.00514,
1.91829,
1.91829
],
[
-1.92624,
1.92624,
3.84967
]
] |
[
true,
true,
true
] |
CuPd2
|
CuPd2
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
29,
46,
46
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_152"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1028163727652821502115476
|
10281637276528215021154768671367029933404031954092029327546735472105060965449030726859438423563915458748834715505741332569567162772597132736015885555712919
| 2025-04-16T17:32:32
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -9.014577
|
[
[
0,
-0.000426,
-0.000425
],
[
0,
0.000426,
0.000425
]
] |
[
[
0.0018877444351233913,
0,
0
],
[
0,
0.0007645224528294403,
0.0017498070834413714
],
[
0,
0.0017498070834413714,
0.0007645224528294403
]
] | true
| null | null | null | null | null | 0.000602
| 0.000602
| null |
CO_9969857014950529307984196
|
9969857014950529307984196188887668687294185186956975484573942426883686357982335188900431045497705027243901706002992219426695100181009253983691163937045013
|
9969857014950529307984196188887668687294185186956975484573942426883686357982335188900431045497705027243901706002992219426695100181009253983691163937045013
|
[
[
1.46868,
-1.56324,
1.56324
],
[
1.46868,
1.56324,
-1.56324
],
[
0,
3.0472,
3.0472
]
] |
[
[
0,
0.00003,
0.00003
],
[
1.46868,
1.52357,
1.52357
]
] |
[
true,
true,
true
] |
CuPd
|
CuPd
|
AB
|
[
"Cu",
"Pd"
] |
[
0.5,
0.5
] |
[
29,
46
] | 2
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_408"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1074556002108259556468881
|
10745560021082595564688811337525300662022782556007611132787980240708604553054584216977500284354251199384543143571513915178872333536805974228309103169130873
| 2025-04-16T21:56:50
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -22.08501
|
[
[
-0.69378,
0.000049,
0.00005
],
[
0.692511,
-0.000001,
-0.000001
],
[
0.000994,
-0.000374,
-0.000373
],
[
0.17517,
-0.000236,
-0.000236
],
[
-0.174895,
0.000562,
0.00056
]
] |
[
[
-0.0020616952944617576,
0.00009512059907846085,
0.00009512059907846085
],
[
0.00009512059907846085,
-0.003838153621870651,
0.000021658036666814904
],
[
0.00009512059907846085,
0.000021658036666814904,
-0.003838403282235686
]
] | true
| null | null | null | null | null | 0.69378
| 0.347497
| null |
CO_9886682031553729698282456
|
9886682031553729698282456690077224815770673389600034683743226331111703425361682353994116537183079565185520424661853074857823802842032607561786644330528216
|
7258625976743597469181880490472232468269074916222245214248312075261743855797144644470277258489071979910962371913076748788386905736850889665731633447570608
|
[
[
0,
0,
2.98062
],
[
0,
2.98062,
0
],
[
-7.45154,
1.49031,
1.49031
]
] |
[
[
0,
0,
0
],
[
-1.49031,
1.49031,
1.49031
],
[
-4.47093,
1.49031,
1.49031
],
[
-2.98062,
2.98062,
2.98062
],
[
-5.96123,
2.98062,
2.98062
]
] |
[
true,
true,
true
] |
Cu3Pd2
|
Cu3Pd2
|
A3B2
|
[
"Cu",
"Pd"
] |
[
0.6,
0.4
] |
[
29,
29,
29,
46,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_50"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1028652916783279791859619
|
10286529167832797918596198318646703049679671456617139798101846880446025469631790203775035284626217769345042598782610039299455076724272256339308321696683367
| 2025-04-16T18:16:02
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -24.145452
|
[
[
0.007135,
-0.004744,
-0.017172
],
[
0.005274,
-0.013059,
0.096176
],
[
-0.000086,
0.000625,
0.000926
],
[
-0.005458,
0.012772,
-0.095941
],
[
-0.006724,
0.004481,
0.016542
],
[
-0.000142,
-0.000076,
-0.000531
]
] |
[
[
-0.003158890183700775,
-0.0028039355597117947,
0.0007980393568354333
],
[
-0.0028039355597117947,
-0.003135983845208784,
0.0009581964810055977
],
[
0.0007980393568354333,
0.0009581964810055977,
0.003756077776865286
]
] | true
| null | null | null | null | null | 0.097202
| 0.038903
| null |
CO_3345457780540898537403892
|
3345457780540898537403892280749148208755240330094409041623658886409834230962494349968047090971845967823393553672231659638093532945568045055589485749293716
|
1322161187568276184625753697477702162753895066798985418721866612597789795861562416690466901138180340263489217093310349827002924450229514471539769806843462
|
[
[
1.85336,
1.85892,
0.017863
],
[
-3.68524,
3.68601,
0.002213
],
[
-0.00031,
1.84014,
5.52025
]
] |
[
[
1.83567,
1.8762,
0.05479
],
[
-0.01359,
1.86473,
1.80955
],
[
0.00695,
3.69471,
3.69281
],
[
0.02781,
3.68456,
0.05582
],
[
-1.82145,
3.67308,
1.81059
],
[
-1.83567,
5.53772,
3.69392
]
] |
[
true,
true,
true
] |
Cu5Pd
|
Cu5Pd
|
A5B
|
[
"Cu",
"Pd"
] |
[
0.8333333333333334,
0.16666666666666666
] |
[
29,
29,
29,
29,
29,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_374"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5068911224449787752983358
|
5068911224449787752983358514645828902889651039346654288872944543557261729228308596009171916192009529166822166790318175405308536293184482265474522001725599
| 2025-04-16T16:45:20
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -23.93557
|
[
[
-0.255727,
0.224075,
0.223812
],
[
-0.459978,
0.01063,
0.007623
],
[
-0.001166,
-0.000491,
0.00068
],
[
0.460589,
-0.010353,
-0.008067
],
[
0.256357,
-0.223751,
-0.224159
],
[
-0.000074,
-0.00011,
0.000111
]
] |
[
[
-0.010886502632456838,
-0.00033236036095328345,
-0.000428729261856921
],
[
-0.00033236036095328345,
-0.010569746044318262,
-0.0003349193796948956
],
[
-0.000428729261856921,
-0.0003349193796948956,
-0.010243876852855898
]
] | true
| null | null | null | null | null | 0.460776
| 0.289513
| null |
CO_8965760824269500975132098
|
8965760824269500975132098263994546778144670181465955522484610655669999634986953582774406168425314072771404561267467304538185064241809098159914946879255287
|
12838575740208819464864212814397490104633214446589245742649986107864834886276204880764674091775616514804571069838489392254026988002270818983904789305190752
|
[
[
0,
2.91651,
-2.91651
],
[
-4.37476,
1.45825,
-1.45825
],
[
-1.45825,
4.37476,
1.45825
]
] |
[
[
0,
0,
0
],
[
-1.45825,
4.37476,
-1.45825
],
[
-1.45825,
1.45825,
-1.45825
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[
-2.91651,
2.91651,
0
],
[
-2.91651,
2.91651,
-2.91651
],
[
-4.37476,
4.37476,
-1.45825
]
] |
[
true,
true,
true
] |
Cu5Pd
|
Cu5Pd
|
A5B
|
[
"Cu",
"Pd"
] |
[
0.8333333333333334,
0.16666666666666666
] |
[
29,
29,
29,
29,
29,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_72"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1074774572135131943714213
|
10747745721351319437142136019677046503145286296172420315971619602721082601078212123864282555062515793892238431404452378538675989918771976502696303904456998
| 2025-04-16T15:09:30
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -29.66465
|
[
[
0.000003,
0.000043,
-0.000045
],
[
0.216704,
-0.216657,
0.216664
],
[
-0.001677,
0.001542,
-0.001537
],
[
0.000058,
-0.000025,
-0.000013
],
[
0.001589,
-0.001515,
0.001585
],
[
-0.216678,
0.216612,
-0.216654
]
] |
[
[
-0.003039802189578923,
0.0004257333374764971,
-0.0004257333374764971
],
[
0.0004257333374764971,
-0.0030398646046701817,
0.0004256709223852382
],
[
-0.0004257333374764971,
0.0004256709223852382,
-0.003039739774487664
]
] | true
| null | null | null | null | null | 0.375292
| 0.12602
| null |
CO_5806552714864350020536890
|
5806552714864350020536890550129869776942485672854317802453449434409070066347028865120850804339132153287332593163211719693274102691358930292218190879802106
|
3689492308469422149068556131612025117436615583572570242138598095478530160023447931711630946534935671103878205603531985312896432688490089331262597393505239
|
[
[
-3.09674,
0,
3.09674
],
[
-3.09674,
3.09674,
-3.09674
],
[
0,
-3.09674,
-3.09674
]
] |
[
[
-3.09674,
3.09673,
-3.09673
],
[
-1.54615,
-1.55059,
-1.54615
],
[
-3.09662,
-0.00011,
0.0001
],
[
-1.54837,
1.54837,
-1.54837
],
[
-3.09685,
0.0001,
-3.09685
],
[
-4.64733,
1.55059,
-1.55059
]
] |
[
true,
true,
true
] |
CuPd5
|
CuPd5
|
A5B
|
[
"Cu",
"Pd"
] |
[
0.16666666666666666,
0.8333333333333334
] |
[
29,
46,
46,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_234"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5081245940010897195791756
|
5081245940010897195791756895343621445671228972919616926722386230754252176488391363026580159072595679685652588740153798810806462445130310780118505727705801
| 2025-04-16T18:10:42
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -25.633117
|
[
[
0.046927,
-0.000181,
0.000185
],
[
-0.000425,
-0.000307,
0.000314
],
[
-0.047398,
-0.000357,
0.000349
],
[
-0.000404,
-0.000297,
0.00032
],
[
-0.113988,
0.00325,
-0.003261
],
[
0.115288,
-0.002108,
0.002092
]
] |
[
[
-0.00021221131028003077,
-0.00006703380801198618,
0.00006703380801198618
],
[
-0.00006703380801198618,
0.006273340822425263,
-0.000284800061414053
],
[
0.00006703380801198618,
-0.000284800061414053,
0.006273340822425263
]
] | true
| null | null | null | null | null | 0.115326
| 0.054157
| null |
CO_2405277276987540856369520
|
2405277276987540856369520010913098525255261145887406861838604734913598580065725256612494045740802514421476095889225869277977786501556973563394559798832887
|
5976108895333008029035288862428763053671194550988848264983548342942857355927107069763204513356494413231753539669976489171101761047425950374655016642340589
|
[
[
0.026935,
2.99041,
-2.99041
],
[
0,
-2.92687,
-2.92687
],
[
-4.55318,
1.51778,
-1.51778
]
] |
[
[
-0.03007,
2.99069,
-2.99069
],
[
-1.49528,
1.5345,
-4.46137
],
[
-2.9605,
0.07831,
-5.93205
],
[
-1.50875,
1.50273,
-1.50273
],
[
-0.0273,
0.03186,
-2.95873
],
[
-2.9902,
0.04673,
-2.9736
]
] |
[
true,
true,
true
] |
Cu4Pd2
|
Cu2Pd
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
29,
29,
29,
29,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_484"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1077882743607246437632414
|
1077882743607246437632414769342066804506586206573091848796745144822607724310687291394523256816377880742635979735771328511730567245915221818151658131424922
| 2025-04-16T16:33:13
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -28.540473
|
[
[
-0.049598,
0.047663,
0.000056
],
[
0.049797,
-0.047898,
-0.000057
],
[
-0.128238,
0.048624,
0.000069
],
[
0.152256,
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-0.000051
],
[
-0.152294,
0.167177,
0.000051
],
[
0.128078,
-0.04847,
-0.000068
]
] |
[
[
0.0020808567274782194,
-0.0025898517966939988,
-1.2483018251766518e-7
],
[
-0.0025898517966939988,
0.0012620955603448536,
6.241509125883259e-8
],
[
-1.2483018251766518e-7,
6.241509125883259e-8,
0.0007708263770465824
]
] | true
| null | null | null | null | null | 0.226145
| 0.144029
| null |
CO_3457791298169871874305173
|
3457791298169871874305173120706067607857927807641474167634982048563309277050363185979906087700672882623360891512726547537578782202997660871011276341876192
|
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|
[
[
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2.93808
],
[
-6.26929,
3.13653,
0
],
[
-3.06549,
-3.12249,
0
]
] |
[
[
-3.15517,
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2.93807
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[
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1.46904
],
[
-6.07883,
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2.93807
],
[
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1.46904
],
[
-3.12567,
0.02647,
2.93807
],
[
-4.8348,
1.70869,
1.46904
]
] |
[
true,
true,
true
] |
Cu2Pd4
|
CuPd2
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
29,
29,
46,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_470"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1077960474187600410963616
|
10779604741876004109636167296936442546376536679179634047492699224630881891105265938838551921519885233462560151461211109378994039464018504135799399941577492
| 2025-04-17T18:37:27
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -14.274706
|
[
[
0.000084,
-0.000084,
-0.000084
],
[
0.634015,
-0.634014,
-0.634015
],
[
-0.634099,
0.634098,
0.634099
]
] |
[
[
-0.0034316441325018742,
-0.001285750879931951,
-0.001285750879931951
],
[
-0.001285750879931951,
-0.0034316441325018742,
0.001285750879931951
],
[
-0.001285750879931951,
0.001285750879931951,
-0.0034316441325018742
]
] | true
| null | null | null | null | null | 1.098291
| 0.732194
| null |
CO_1011002288515861392470135
|
10110022885158613924701358565529170296701089297714617338896601194704643718803303762286065874454444167141437882073507025031969779227942834660056131283289755
|
11074897320140655420204105553942103233473828867030989373197243778438050126842519520045715663640555814978360845513950049972551979290122748740047846322456029
|
[
[
1.9218,
1.9218,
0
],
[
-3.8436,
3.8436,
3.8436
],
[
0,
-1.9218,
1.9218
]
] |
[
[
0,
0,
0
],
[
0,
1.9218,
1.9218
],
[
-1.9218,
1.9218,
3.8436
]
] |
[
true,
true,
true
] |
CuPd2
|
CuPd2
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
29,
46,
46
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_113"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1076944878008355775262048
|
10769448780083557752620482331902303840213720619765919206874154867157820900724899522350852336246738419369528182809173911848927078043504705133595346053769229
| 2025-04-17T17:35:57
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -12.941793
|
[
[
-0.130726,
0.12984,
0.00004
],
[
0.130692,
-0.129803,
-0.000044
],
[
0.000034,
-0.000037,
0.000004
]
] |
[
[
-0.004621275771895223,
-0.0039429485600942305,
-0.000002059698011541475
],
[
-0.0039429485600942305,
-0.00459524867884029,
-0.000059169506513373286
],
[
-0.000002059698011541475,
-0.000059169506513373286,
-0.0004168703945177428
]
] | true
| null | null | null | null | null | 0.184249
| 0.122833
| null |
CO_1270153708242042636174190
|
12701537082420426361741902874953818650569198130092870514936487271655074886486674504810927094636194541083163741671808517634101262985045541790046847992465079
|
12701537082420426361741902874953818650569198130092870514936487271655074886486674504810927094636194541083163741671808517634101262985045541790046847992465079
|
[
[
1.86631,
1.86631,
0
],
[
-1.86631,
3.73262,
1.86631
],
[
0,
0,
3.73262
]
] |
[
[
0,
0,
0
],
[
0,
1.86631,
1.86631
],
[
0,
3.73262,
3.73262
]
] |
[
true,
true,
true
] |
Cu2Pd
|
Cu2Pd
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
29,
29,
46
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_63"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1078902782881588106871919
|
10789027828815881068719199828690428605033204293131143141679335748218489558997681819683128142332968524609253015986652153688972091568597617238299920507329840
| 2025-04-16T21:30:02
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -19.333566
|
[
[
-0.000005,
-0.000013,
0.000028
],
[
0.354353,
-0.055511,
0.0555
],
[
0.000067,
0.000055,
-0.000027
],
[
-0.354415,
0.055469,
-0.055501
]
] |
[
[
-0.002415339201534303,
0.0013482283862820425,
-0.0013482908013733013
],
[
0.0013482283862820425,
-0.002935007251355343,
0.0006672173255569203
],
[
-0.0013482908013733013,
0.0006672173255569203,
-0.002934944836264084
]
] | true
| null | null | null | null | null | 0.362997
| 0.181516
| null |
CO_1206943179267764215420528
|
12069431792677642154205288890114898654823048805306646649615215171210536439360419253039518681118285355121179033867430331429830284264862530353409800315176354
|
3694125686481657866058174917821233945180229911989408870063729589245835651199783328265811593284442871308404835165515190955317844821589925525122976554475883
|
[
[
1.54039,
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1.53849
],
[
0,
3.07554,
3.07554
],
[
-4.61287,
-1.53761,
1.53761
]
] |
[
[
1.54038,
-1.53849,
1.53849
],
[
0.01532,
0.00035,
3.07519
],
[
-1.53624,
-1.53806,
1.53806
],
[
-3.0878,
-0.00092,
3.07646
]
] |
[
true,
true,
true
] |
CuPd3
|
CuPd3
|
A3B
|
[
"Cu",
"Pd"
] |
[
0.25,
0.75
] |
[
29,
46,
46,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_272"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1081268101374923908440031
|
10812681013749239084400315744384401962048107426021556324492075043144231278954197742838626699860406070764380897943106984990311585475762622333972738886763384
| 2025-04-16T20:26:39
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -25.611007
|
[
[
-0.001609,
-0.663272,
0
],
[
-0.000365,
0.301179,
0.000001
],
[
0.001441,
0.663538,
0
],
[
0.000191,
-0.30148,
-0.000001
],
[
-0.000689,
0.805885,
0
],
[
0.001032,
-0.80585,
-0.000001
]
] |
[
[
-0.01623922085881432,
-0.0001501707095687512,
0
],
[
-0.0001501707095687512,
-0.003267991763221215,
0
],
[
0,
0,
-0.01415299643348784
]
] | true
| null | null | null | null | null | 0.805885
| 0.590201
| null |
CO_1063208577331201141803931
|
10632085773312011418039311655103407617975872194349143518925966656804059712352795866259805376226905246421474960382557747883543637867879011596665257228435183
|
7788122541669003385877111887298254459197219822399523105852103006848116207463880609358922630782891388852832182025597151299872018144515379508665172613396073
|
[
[
2.63936,
0,
0
],
[
1.31968,
6.85726,
0
],
[
0,
0,
4.31006
]
] |
[
[
0,
0,
0
],
[
2.63936,
4.57151,
0
],
[
2.63936,
3.04767,
2.15503
],
[
1.31968,
5.33342,
2.15503
],
[
1.31968,
2.28575,
0
],
[
1.31968,
0.76192,
2.15503
]
] |
[
true,
true,
true
] |
Cu4Pd2
|
Cu2Pd
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
29,
29,
29,
29,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_6"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5147479287040533080695182
|
5147479287040533080695182295432621754604710177105252442274742192124005959777480768761628912244499041191597174880161011567032996715303996719902464428000546
| 2025-04-16T20:22:40
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -19.404613
|
[
[
-0.002027,
-0.002563,
-0.001773
],
[
-0.006119,
-0.003153,
0.00642
],
[
0.003157,
-0.003629,
-0.004836
],
[
0.004989,
0.009345,
0.000189
]
] |
[
[
-0.0005164224650755807,
-0.0002645151567549325,
0.00026332927002101463
],
[
-0.0002645151567549325,
0.0009382236518027713,
-0.001041645458018657
],
[
0.00026332927002101463,
-0.001041645458018657,
0.0009295479541177936
]
] | true
| null | null | null | null | null | 0.010595
| 0.007637
| null |
CO_4950024996338648873964027
|
4950024996338648873964027199488441550261257588606181830221565486904169304621333252934885266171890773707566005144019652846774670261669497334345013896990339
|
4950024996338648873964027199488441550261257588606181830221565486904169304621333252934885266171890773707566005144019652846774670261669497334345013896990339
|
[
[
1.31183,
-1.66919,
1.66941
],
[
1.47854,
4.80646,
1.63257
],
[
-1.47857,
1.63274,
4.80675
]
] |
[
[
-1.47839,
1.63295,
4.8067
],
[
-0.08309,
-0.01808,
3.23773
],
[
1.3116,
1.55081,
4.88926
],
[
1.39494,
1.56787,
1.65118
]
] |
[
true,
true,
true
] |
CuPd3
|
CuPd3
|
A3B
|
[
"Cu",
"Pd"
] |
[
0.25,
0.75
] |
[
29,
46,
46,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_488"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1030436584459194728964220
|
10304365844591947289642202783247032032204232112965814056024647797822449659045007103965000465826946338687094729054806352313505603015592343758665295278062479
| 2025-04-16T21:12:08
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -24.158524
|
[
[
0.051929,
-0.01795,
0.017327
],
[
-0.475822,
0.032887,
-0.033202
],
[
-0.000036,
0.000062,
-0.000478
],
[
0.475969,
-0.033665,
0.034075
],
[
-0.052111,
0.018094,
-0.018221
],
[
0.00007,
0.000572,
0.0005
]
] |
[
[
0.004301023938646153,
0.0030068470213942596,
-0.0030120274739687427
],
[
0.0030068470213942596,
0.011130795299643908,
-0.0003397253417218257
],
[
-0.0030120274739687427,
-0.0003397253417218257,
0.011130920129826425
]
] | true
| null | null | null | null | null | 0.478373
| 0.178906
| null |
CO_7678533982181653779889621
|
7678533982181653779889621962216746413725421786548382423542174679688853580283793718298593928442060665995181675829591964368325346582109031371882028921727372
|
10628690789695920384926655792667053624740725611462745045789443251679260035559912818714737710786995144191442644840929445674450983124741182133393872788556957
|
[
[
0.342208,
2.73649,
-2.7365
],
[
0.000008,
-2.74376,
-2.74376
],
[
-4.92999,
1.63599,
-1.63598
]
] |
[
[
0.30953,
-0.00526,
-5.48219
],
[
-1.25768,
1.44916,
-4.19281
],
[
-3.05853,
0.17124,
-5.65872
],
[
0.07066,
0.00108,
-2.74492
],
[
-1.49658,
1.4555,
-1.45554
],
[
-3.22963,
0.1748,
-2.91866
]
] |
[
true,
true,
true
] |
Cu5Pd
|
Cu5Pd
|
A5B
|
[
"Cu",
"Pd"
] |
[
0.8333333333333334,
0.16666666666666666
] |
[
29,
29,
29,
29,
29,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_447"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5175365247813575409072466
|
5175365247813575409072466444187302133340980986038255092212594966319858548712644024076852961047761836830507374982963142829723068972659204161240609217172131
| 2025-04-16T17:13:47
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -23.977125
|
[
[
-0.308001,
0.308115,
0.000001
],
[
-0.028936,
0.030451,
0.000002
],
[
-0.00003,
0.000337,
-0.000001
],
[
0.028858,
-0.03053,
0
],
[
0.308127,
-0.308303,
0
],
[
-0.000019,
-0.000071,
-0.000002
]
] |
[
[
-0.003905499505338931,
-0.0008221315820613427,
6.241509125883259e-8
],
[
-0.0008221315820613427,
-0.004072522289547567,
-6.241509125883259e-8
],
[
6.241509125883259e-8,
-6.241509125883259e-8,
-0.006025178419580144
]
] | true
| null | null | null | null | null | 0.435882
| 0.159328
| null |
CO_1019372341083599384728194
|
10193723410835993847281948845068787552682414733341912218276734058163157473921604271617430525152179057750924524374275725235800401590476760115858351399752813
|
807741215519640882698869483409443409994149573199636838892269851877201057469683609466074783230327241407970998154074220475124475388526710070419856000099007
|
[
[
0,
0,
2.92428
],
[
-5.84751,
2.92375,
0
],
[
-2.92086,
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0
]
] |
[
[
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0
],
[
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1.46214
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[
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0
],
[
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1.46214
],
[
-2.902,
-0.02054,
0
],
[
-4.38515,
1.462,
1.46214
]
] |
[
true,
true,
true
] |
Cu5Pd
|
Cu5Pd
|
A5B
|
[
"Cu",
"Pd"
] |
[
0.8333333333333334,
0.16666666666666666
] |
[
29,
29,
29,
29,
29,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_278"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_5176973694069410350939910
|
5176973694069410350939910626012459406496512066812525940527568755866294266238617735913310107674337029579509450488664075226147255317487006375320910101203583
| 2025-04-16T21:13:40
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -17.864318
|
[
[
-0.000347,
0.000201,
-0.436263
],
[
0.000342,
-0.000198,
0.438611
],
[
0.001259,
-0.00073,
-1.394625
],
[
-0.001254,
0.000727,
1.392277
]
] |
[
[
-0.00847085135546624,
-0.000042317431873488484,
0.000015978263362261143
],
[
-0.000042317431873488484,
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-0.000009175018415048389
],
[
0.000015978263362261143,
-0.000009175018415048389,
-0.005130333256202262
]
] | true
| null | null | null | null | null | 1.394626
| 0.915444
| null |
CO_1098810873808663727426766
|
10988108738086637274267666618108282710412363488014597476733295664028338345639154647973385976259665581409195065505794064931652658339647461197710311915155088
|
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|
[
[
2.67961,
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0.000214
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[
-1.33982,
2.3206,
-0.000213
],
[
1.33969,
-0.773472,
8.75083
]
] |
[
[
-0.00013,
1.54713,
8.74993
],
[
1.33971,
0.77357,
6.56378
],
[
1.33977,
0.77354,
2.18546
],
[
2.67955,
0.00002,
4.37785
]
] |
[
true,
true,
true
] |
Cu2Pd2
|
CuPd
|
AB
|
[
"Cu",
"Pd"
] |
[
0.5,
0.5
] |
[
29,
29,
46,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_133"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5187319865884944694571055
|
5187319865884944694571055572675694883983363706923497731837781025042233159220350364204881605287425093494203789184659892659116742337578710783525700520198956
| 2025-04-16T20:43:32
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -9.01573
|
[
[
-0.000001,
0,
0
],
[
0.000001,
0,
0
]
] |
[
[
-0.00022119908342130266,
0,
0
],
[
0,
-0.0008436023734543812,
0.0006458089492551407
],
[
0,
0.0006458089492551407,
-0.0008436023734543812
]
] | true
| null | null | null | null | null | 0.000001
| 0.000001
| null |
CO_9059287867874058667049487
|
905928786787405866704948776578644237750280987606343797619225675754156027809943057259388289642594982193616771317291904025246171308780015080539453895359869
|
905928786787405866704948776578644237750280987606343797619225675754156027809943057259388289642594982193616771317291904025246171308780015080539453895359869
|
[
[
1.51112,
-1.53919,
1.53919
],
[
1.51112,
1.53919,
-1.53919
],
[
0,
2.97406,
2.97406
]
] |
[
[
0,
0,
0
],
[
1.51112,
1.48703,
1.48703
]
] |
[
true,
true,
true
] |
CuPd
|
CuPd
|
AB
|
[
"Cu",
"Pd"
] |
[
0.5,
0.5
] |
[
29,
46
] | 2
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_341"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1081865599224604955494782
|
10818655992246049554947829045452515696535539903419747375393263071645170730274042893184096676744230578684812293268598229835678193800568867645264508541748625
| 2025-04-16T20:18:47
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -23.490766
|
[
[
0.000001,
-0.000183,
0.11626
],
[
0.000001,
-0.000469,
-0.115538
],
[
-0.000001,
0.00029,
-0.00053
],
[
0.000001,
0.008646,
-0.759503
],
[
-0.000001,
-0.008284,
0.759311
]
] |
[
[
-0.004044435498481092,
0,
0
],
[
0,
-0.003900631128220742,
0.0007287586055381292
],
[
0,
0.0007287586055381292,
0.0028428201615660472
]
] | true
| null | null | null | null | null | 0.759552
| 0.350262
| null |
CO_9750503154857167843159073
|
9750503154857167843159073801883334964356676076412031990285813420340321653265584213186744463152958616559117342730515633698224282025923871193518530331985437
|
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|
[
[
1.91306,
1.91439,
0.006642
],
[
-1.91306,
1.91439,
0.006642
],
[
0,
1.91025,
9.55132
]
] |
[
[
0,
1.91025,
9.55043
],
[
0,
3.82713,
3.83205
],
[
0,
1.91356,
1.91558
],
[
0,
1.91196,
5.71057
],
[
0,
3.82541,
7.67191
]
] |
[
true,
true,
true
] |
Cu2Pd3
|
Cu2Pd3
|
A3B2
|
[
"Cu",
"Pd"
] |
[
0.4,
0.6
] |
[
29,
29,
46,
46,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_308"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1084924209805556327567485
|
10849242098055563275674857334834352108384723822078303313299045422888856315235872971069340616104613884788007497127468840591864240280809863837890976169813373
| 2025-04-16T16:32:13
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -16.630985
|
[
[
-0.000004,
0.000002,
-0.111153
],
[
-0.000001,
0,
-0.000054
],
[
0,
0.000002,
0.110782
],
[
0.000006,
-0.000005,
0.000426
]
] |
[
[
-0.0020961484248366337,
0,
-6.241509125883259e-8
],
[
0,
-0.0020961484248366337,
-6.241509125883259e-8
],
[
-6.241509125883259e-8,
-6.241509125883259e-8,
0.004429723856821866
]
] | true
| null | null | null | null | null | 0.111153
| 0.055604
| null |
CO_8723946634996840707112101
|
8723946634996840707112101677313086607225201669250828745290745653727120893044258249980815651533087117800323838947814090264635148760952798858987290974302162
|
6315896695057122554671879963196608036884917046832397864973885683569124403782595084740395893153895181982069297695180567422300600282220554649395698095953699
|
[
[
1.88504,
1.88504,
0
],
[
-1.88504,
1.88504,
0
],
[
0,
0,
7.21754
]
] |
[
[
0,
0,
0.09985
],
[
0,
1.88504,
1.80439
],
[
0,
0,
3.50892
],
[
0,
1.88504,
5.41315
]
] |
[
true,
true,
true
] |
Cu3Pd
|
Cu3Pd
|
A3B
|
[
"Cu",
"Pd"
] |
[
0.75,
0.25
] |
[
29,
29,
29,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_462"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5229228191329656475036986
|
5229228191329656475036986335572586319078433280060460692534089731964309852127496641786788138419093027765219939146236112712924498287314853026340777552608438
| 2025-04-16T18:43:13
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -25.705649
|
[
[
0.077842,
0.044341,
0.214838
],
[
-0.168673,
-0.097347,
-0.054874
],
[
0.178258,
0.104117,
0.003774
],
[
-0.065733,
-0.038259,
-0.217498
],
[
-0.267891,
-0.155913,
0.860005
],
[
0.246197,
0.14306,
-0.806245
]
] |
[
[
-0.005920383481356564,
0.006433248286230392,
0.0022790870573162715
],
[
0.006433248286230392,
-0.013316883870984519,
0.0014568306450724112
],
[
0.0022790870573162715,
0.0014568306450724112,
-0.011423522077647833
]
] | true
| null | null | null | null | null | 0.914157
| 0.440198
| null |
CO_9316840719127562959590123
|
9316840719127562959590123269266884414213505274572572254032243523587220227939558954135249775780684344574601732394904968236182378992949702214348725194090407
|
8260736153226566159727430851647319695255080707609086205397104687152836950253655519141791319296022629488485667122337874168203718316014376492092093085265614
|
[
[
-1.32032,
2.2871,
0.000432
],
[
-3.95902,
-2.28562,
0.000494
],
[
-1.32049,
0.762053,
6.46765
]
] |
[
[
-5.27859,
0.00191,
0.00306
],
[
-3.96102,
0.76248,
2.15617
],
[
-1.31889,
0.76316,
2.15625
],
[
-5.27993,
0.00096,
4.31031
],
[
-2.64151,
-0.00032,
0.00649
],
[
-2.63875,
0.00109,
4.30627
]
] |
[
true,
true,
true
] |
Cu4Pd2
|
Cu2Pd
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
29,
29,
29,
29,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_167"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5251345728417507654074231
|
5251345728417507654074231016550165716310445704734841918187394042546497074599326085913420871770333994415050390086699122924586050452554977855313050901526224
| 2025-04-17T18:06:06
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -20.239642
|
[
[
0.000001,
-0.003775,
0.679064
],
[
0.000001,
-0.000804,
0.028012
],
[
-0.000003,
0.001059,
-0.028091
],
[
0,
0.003403,
-0.678044
],
[
0.000001,
0.000117,
-0.000941
]
] |
[
[
-0.008710088400261346,
-6.241509125883259e-8,
6.241509125883259e-8
],
[
-6.241509125883259e-8,
-0.009006809744105835,
0.0002994051927686199
],
[
6.241509125883259e-8,
0.0002994051927686199,
-0.0002495979499440715
]
] | true
| null | null | null | null | null | 0.679074
| 0.282842
| null |
CO_1296564399304010148728993
|
12965643993040101487289935764050506519983595276419459363007608295927526553987719317350261217029481098626449606489160807716687992749551409129502107321741115
|
1706046640552790915179788962272455241994326661665936352814339957666407266463677770759307207129526696964594272558841254263464120604786307453860265552204358
|
[
[
1.84459,
1.84492,
0.00166
],
[
-1.84459,
1.84492,
0.00166
],
[
0,
1.84393,
9.21965
]
] |
[
[
0,
3.68985,
0.00975
],
[
0,
1.84472,
1.84573
],
[
0,
3.68946,
3.69006
],
[
0,
1.84432,
5.526
],
[
0,
3.68906,
7.37772
]
] |
[
true,
true,
true
] |
Cu4Pd
|
Cu4Pd
|
A4B
|
[
"Cu",
"Pd"
] |
[
0.8,
0.2
] |
[
29,
29,
29,
29,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_180"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1088775672063542683093293
|
10887756720635426830932934756368641251830761660722878488629471764373930195752994035112145627931789033593281166964262981749401942099674666724635641267895515
| 2025-04-16T17:08:25
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -12.69787
|
[
[
0.002484,
0.035057,
0.035056
],
[
-0.002484,
-0.034951,
-0.034949
],
[
0,
-0.000106,
-0.000107
]
] |
[
[
-0.000840668864165216,
0.00022737817745592707,
0.00022737817745592707
],
[
0.00022737817745592707,
-0.000232621045121669,
0.00027287877898361605
],
[
0.00022737817745592707,
0.00027287877898361605,
-0.00023268346021292785
]
] | true
| null | null | null | null | null | 0.04964
| 0.033093
| null |
CO_5985402547003987904138165
|
5985402547003987904138165804091758604679524387670355096786803205801352493611323264047757349206934293186327130570491919441318450799648798060397477652230483
|
12439013958363824886523838777246766100871656861180948362431640332146742612914449171539322685310651683038631930799490722449487545845620322237534182388045344
|
[
[
1.50067,
-1.50953,
1.52578
],
[
1.50067,
1.52578,
-1.50953
],
[
1.46081,
4.3919,
4.3919
]
] |
[
[
3.00085,
0.05134,
0.05134
],
[
1.48786,
1.4343,
1.4343
],
[
2.97476,
2.93877,
2.93877
]
] |
[
true,
true,
true
] |
Cu2Pd
|
Cu2Pd
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
29,
29,
46
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_405"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5281140670544158030611405
|
5281140670544158030611405618830893701617218453036690902620516842101823624678683229391068833337302557139983400341335666696863356654171951959898161175365393
| 2025-04-16T16:50:51
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -18.16285
|
[
[
-0.197758,
0.197753,
0.000004
],
[
0.19772,
-0.197713,
-0.000004
],
[
0.64503,
-0.645031,
0.000001
],
[
-0.644992,
0.644991,
-0.000001
]
] |
[
[
-0.0045886326791668534,
-0.005068042995125947,
0
],
[
-0.005068042995125947,
-0.004588570264075595,
0
],
[
0,
0,
-0.005139258614252275
]
] | true
| null | null | null | null | null | 0.912211
| 0.595912
| null |
CO_2993307160424259291482735
|
299330716042425929148273575999131451396589897348437099433673740774308337692771993299963177861331058606489534671852893150774257102592360251982048816065995
|
8284603819298928367620836032724850479577535126231033104638016577178082010415279835442844413088584871561069456899527117205956594776152827825625458684159228
|
[
[
1.89558,
1.89558,
0
],
[
-3.78877,
3.78877,
0
],
[
0,
0,
3.79034
]
] |
[
[
-0.0014,
0.0014,
0
],
[
0.002,
1.89358,
1.89517
],
[
-1.89012,
1.89012,
0
],
[
-1.89805,
3.79363,
1.89517
]
] |
[
true,
true,
true
] |
Cu2Pd2
|
CuPd
|
AB
|
[
"Cu",
"Pd"
] |
[
0.5,
0.5
] |
[
29,
29,
46,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_208"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1089982999605756629033718
|
10899829996057566290337185146644694204285573870673518399756618886435627203705890589774497448334243431817699063371583955971540609696945990370023410546528464
| 2025-04-16T21:23:51
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -28.1636
|
[
[
-0.000003,
-0.000679,
0.279512
],
[
-0.000003,
0.000676,
-0.279669
],
[
0.000009,
0.000066,
1.128593
],
[
-0.000003,
-0.00007,
-1.127933
],
[
0.000013,
-0.000653,
-0.021789
],
[
-0.000013,
0.00066,
0.021287
]
] |
[
[
-0.00914293705814135,
-3.744905475529955e-7,
-1.8724527377649775e-7
],
[
-3.744905475529955e-7,
-0.009103053814826954,
0.000043940224246218135
],
[
-1.8724527377649775e-7,
0.000043940224246218135,
-0.01063141215448199
]
] | true
| null | null | null | null | null | 1.128593
| 0.476467
| null |
CO_1267694653877206326190225
|
12676946538772063261902256737779942224694951083920539820286552271278740668769975234211566176259899644107997258444885119443105174663476236013985835542411584
|
7479538733882858095786032413964168910630845437033053813963942229954328133474811109128590720501598929521759615842393023995054987386673940616967787972393453
|
[
[
2.71783,
0,
0
],
[
-1.35892,
2.35371,
0
],
[
0,
1.56914,
13.3146
]
] |
[
[
1.35892,
0.78457,
2.2191
],
[
1.35892,
2.35371,
4.4382
],
[
0,
0,
0
],
[
1.35892,
0.78457,
6.6573
],
[
0,
1.56914,
8.8764
],
[
0,
3.13828,
11.0955
]
] |
[
true,
true,
true
] |
Cu2Pd4
|
CuPd2
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
29,
29,
46,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_30"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5308414538481014195157748
|
5308414538481014195157748226922299262658161545437160031542584104190885976708398215671935008975353833338117600484703711175559466536805692626048572000719889
| 2025-04-16T17:42:42
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -21.606344
|
[
[
-0.724125,
-0.002461,
-0.002463
],
[
0.001162,
-0.00039,
-0.00039
],
[
0.723041,
0.003073,
0.003073
],
[
1.490719,
0.004324,
0.004328
],
[
-1.490797,
-0.004546,
-0.004548
]
] |
[
[
-0.010264286587697536,
0.0000012483018251766516,
0.0000012483018251766516
],
[
0.0000012483018251766516,
-0.010638028154155424,
0.0001285750879931951
],
[
0.0000012483018251766516,
0.0001285750879931951,
-0.010638028154155424
]
] | true
| null | null | null | null | null | 1.490811
| 0.886003
| null |
CO_1288570998174300416175319
|
12885709981743004161753190023540600410581528168872773286848075323396134261399869368600702139077975363672286010495654652123147456402210752189097013267242454
|
9526962259267897948523540437534675392852287675685032618427277557623470682925047576246033930024623587018503599045941570933726839761124555303654414814675783
|
[
[
-0.001082,
0.000214,
2.9852
],
[
-0.001082,
2.9852,
0.000214
],
[
-7.46017,
1.49203,
1.49203
]
] |
[
[
-0.01299,
2.98541,
2.98541
],
[
-1.4929,
1.49257,
1.49257
],
[
-2.97498,
2.98515,
2.98515
],
[
-4.45187,
1.49231,
1.49231
],
[
-5.99411,
2.98486,
2.98486
]
] |
[
true,
true,
true
] |
Cu3Pd2
|
Cu3Pd2
|
A3B2
|
[
"Cu",
"Pd"
] |
[
0.6,
0.4
] |
[
29,
29,
29,
46,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_362"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5320697426798481525551821
|
5320697426798481525551821503895075993891905670837168913590893135659225926805970936233701600719040613957655628754209724780107168486284653228714459937008708
| 2025-04-16T15:45:35
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -27.327989
|
[
[
0.302026,
-0.301957,
0.000212
],
[
-0.301806,
0.301839,
-0.002138
],
[
-0.000031,
-0.000015,
0.001822
],
[
-0.000076,
0.000134,
-0.000167
],
[
-0.596368,
0.596293,
0.000733
],
[
0.596255,
-0.596293,
-0.000462
]
] |
[
[
-0.0032748574232596864,
0.0032860921396862764,
0.00009549508962601384
],
[
0.0032860921396862764,
-0.003274795008168428,
-0.00009549508962601384
],
[
0.00009549508962601384,
-0.00009549508962601384,
-0.005787751412431545
]
] | true
| null | null | null | null | null | 0.843339
| 0.423762
| null |
CO_1336353345625418923109283
|
13363533456254189231092838445175678899105436798054220735373389130164759697587264392603711027266212893977878975971060711770696803830860608848325811354572550
|
12845214346039599383545495398975874642095388844055582014459849185734241321848113619788550989817195021571811370572105747858932680901099388567549051471039283
|
[
[
0.000275,
-0.000275,
3.00819
],
[
3.00773,
3.00773,
0
],
[
-4.51298,
4.51298,
1.50433
]
] |
[
[
-1.50337,
7.51882,
1.50433
],
[
-0.00262,
6.01808,
3.00835
],
[
-0.00023,
3.00796,
3.00827
],
[
1.50349,
4.51196,
1.50417
],
[
1.49963,
1.5081,
1.5041
],
[
-1.50036,
4.50809,
1.50425
]
] |
[
true,
true,
true
] |
Cu3Pd3
|
CuPd
|
AB
|
[
"Cu",
"Pd"
] |
[
0.5,
0.5
] |
[
29,
29,
29,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_178"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5321918963992246170131967
|
5321918963992246170131967702421996924069768593392892298992913363432620641853749021162830180154793911869446615308439116023690082471569063932305440270572161
| 2025-04-16T15:44:35
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -18.107053
|
[
[
-0.000112,
-0.085081,
-0.085081
],
[
0.0001,
0.083964,
0.083967
],
[
-0.000077,
0.117681,
0.117686
],
[
0.000089,
-0.116564,
-0.116572
]
] |
[
[
-0.009954707735053725,
0.000013294414438131339,
0.000013231999346872506
],
[
0.000013294414438131339,
0.002957788759664817,
0.0011166059826205148
],
[
0.000013231999346872506,
0.0011166059826205148,
0.0029576015143910404
]
] | true
| null | null | null | null | null | 0.16643
| 0.142587
| null |
CO_1188014282467669887942289
|
11880142824676698879422896546181199114006604710573990188838853208084911918871605458609425059152161758182775767590547865581744559559304702614134699527329755
|
5593194280129415064065597519647418397404516267113036808859560287975442767029238267897364331225975841319776450578278376650457487626753524654586513304708488
|
[
[
1.78513,
-1.40597,
1.40618
],
[
1.78513,
1.40618,
-1.40597
],
[
0.000016,
5.41254,
5.41254
]
] |
[
[
0.00002,
0.07674,
0.07674
],
[
1.78511,
1.2765,
1.2765
],
[
3.57025,
2.61258,
2.61258
],
[
1.78515,
4.15341,
4.15341
]
] |
[
true,
true,
true
] |
Cu2Pd2
|
CuPd
|
AB
|
[
"Cu",
"Pd"
] |
[
0.5,
0.5
] |
[
29,
29,
46,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_479"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5328216424425498500336760
|
5328216424425498500336760983384136181808614788008416989958637708419121049104066021725099051685651975729542724675880741597974175252617006785985981067571892
| 2025-04-16T16:47:21
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -28.761664
|
[
[
0.010443,
-0.000015,
-0.010506
],
[
-0.009895,
-0.000026,
0.009952
],
[
-0.000171,
-0.000004,
0.000306
],
[
0.107783,
0.000023,
-0.107707
],
[
-0.00026,
-0.000035,
0.000112
],
[
-0.1079,
0.000057,
0.107844
]
] |
[
[
-0.0013504753295673607,
0.0013829311770219533,
0.0011209126239173743
],
[
0.0013829311770219533,
-0.002150199893866782,
0.0013831184222957299
],
[
0.0011209126239173743,
0.0013831184222957299,
-0.0013505377446586192
]
] | true
| null | null | null | null | null | 0.152554
| 0.055735
| null |
CO_9831316017064957365755867
|
9831316017064957365755867454333108131033487267679674930026962616272252409426181961243169191599281338391666930369813493939937711139023409241419573585071321
|
12403840456460615978250025781951169355583252611831063136982403120923197762637971020306865590947860522631038547571865867829766511400328736976863984576688089
|
[
[
1.92244,
3.84491,
1.92244
],
[
-3.84579,
1.92337,
1.92318
],
[
-1.92318,
-1.92337,
3.84579
]
] |
[
[
-5.76886,
0,
5.76887
],
[
-0.00065,
3.84491,
3.84552
],
[
-0.00027,
1.92245,
1.92271
],
[
-1.92136,
1.92245,
3.8438
],
[
-3.84597,
0,
3.84598
],
[
-3.84815,
1.92245,
5.7706
]
] |
[
true,
true,
true
] |
Cu2Pd4
|
CuPd2
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
29,
29,
46,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_360"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1093538111811115894432180
|
1093538111811115894432180578344368059441647820624446152912360056217242915467504361459160191387676833864976038133498145553200096718055789313437100255023945
| 2025-04-16T15:46:01
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -15.587165
|
[
[
0.000016,
0.000008,
0.000026
],
[
0.001128,
0.00045,
-0.044986
],
[
-0.001144,
-0.000458,
0.04496
]
] |
[
[
0.0041863674160036776,
-0.00002034731975037942,
-0.000026027093054933184
],
[
-0.00002034731975037942,
0.004208399943218045,
-0.000034890036013687414
],
[
-0.000026027093054933184,
-0.000034890036013687414,
0.0010153062895074296
]
] | true
| null | null | null | null | null | 0.045002
| 0.030004
| null |
CO_9024621505701087923351084
|
9024621505701087923351084612453795631082833095950083426229712540782764292713471079657723970549238098541403072296186751575337965054650296525789390927021994
|
9024621505701087923351084612453795631082833095950083426229712540782764292713471079657723970549238098541403072296186751575337965054650296525789390927021994
|
[
[
2.79534,
-0.000215,
-0.001826
],
[
-1.39804,
2.42105,
-0.000914
],
[
1.39841,
0.807375,
6.8508
]
] |
[
[
1.39729,
2.42083,
-0.00274
],
[
1.39783,
0.80704,
2.28108
],
[
1.39788,
2.42117,
4.56698
]
] |
[
true,
true,
true
] |
Pd3
|
Pd
|
A
|
[
"Pd"
] |
[
1
] |
[
46,
46,
46
] | 3
| 1
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_131"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5344283298910974054496526
|
5344283298910974054496526896627833315346978765106242789219191337098179816831681745612257875377331657699118147765487796045833913869978592364322143089643259
| 2025-04-16T21:37:17
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -16.675247
|
[
[
0.000005,
-0.051343,
0.015565
],
[
-0.116714,
-0.087505,
-0.036357
],
[
0.116706,
-0.087516,
-0.036355
],
[
0.000003,
0.226364,
0.057146
]
] |
[
[
-0.011699584026285648,
0.0000026838489241298007,
-6.241509125883259e-8
],
[
0.0000026838489241298007,
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],
[
-6.241509125883259e-8,
-0.000016290338818555303,
-0.01997838414594846
]
] | true
| null | null | null | null | null | 0.233466
| 0.146947
| null |
CO_1566214656338874431695173
|
1566214656338874431695173395258292910260335277473017385237209588700697041414871145108780230000722036918837024843350104570669865467639977504460519140068538
|
8027729473798651587487117715622396844254554275702984169834589575340583809116358263312352621806486210692895820543136661760798474619045798202870121483619702
|
[
[
0,
0.000092,
3.34528
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[
2.71472,
2.71466,
0.000029
],
[
-2.71472,
2.71466,
0.000029
]
] |
[
[
0,
0.00096,
3.34465
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[
-1.35115,
1.36282,
1.67447
],
[
1.35115,
1.36282,
1.67447
],
[
0,
2.703,
3.34231
]
] |
[
true,
true,
true
] |
Cu3Pd
|
Cu3Pd
|
A3B
|
[
"Cu",
"Pd"
] |
[
0.75,
0.25
] |
[
29,
29,
29,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_465"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1093903136357063733728482
|
10939031363570637337284825151504591943091986651535951985818731457994711381283076334637199209564577008894650560699539658219524970733183885624178835748063758
| 2025-04-16T16:54:34
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -18.175519
|
[
[
0.071988,
0.175663,
-0.175631
],
[
-0.072315,
-0.17581,
0.175782
],
[
-0.069269,
-0.066288,
0.066313
],
[
0.069597,
0.066436,
-0.066463
]
] |
[
[
-0.0024557841806700266,
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0.00009880308946273198
],
[
-0.00009880308946273198,
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0.0016460732017691917
],
[
0.00009880308946273198,
0.0016460732017691917,
-0.0003673752271494886
]
] | true
| null | null | null | null | null | 0.258917
| 0.187764
| null |
CO_1168428789942251644953116
|
11684287899422516449531160029825692389798137131366052699858292205118733691466205173928896709099485655128505551493696034231535072467787683123810370016424216
|
3259822814834911079420627065085066654266290641231353612749862355477014740210830841799506334679746926100932229350055382419356157528281921186350621720269206
|
[
[
1.63872,
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1.50595
],
[
0,
2.96602,
2.96602
],
[
-4.52431,
-1.49964,
1.49964
]
] |
[
[
-3.04457,
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2.83355
],
[
0.25695,
-0.19342,
3.15944
],
[
-1.27491,
-1.48084,
1.48084
],
[
-3.15144,
-0.04017,
3.00619
]
] |
[
true,
true,
true
] |
Cu2Pd2
|
CuPd
|
AB
|
[
"Cu",
"Pd"
] |
[
0.5,
0.5
] |
[
29,
29,
46,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_489"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5345955755408822690995040
|
5345955755408822690995040294615373913767097813414253036807298690020253805303735887076470890474310016652082881855018730239175352450506406189223293955066364
| 2025-04-17T17:45:49
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -7.437515
|
[
[
0.000003,
-0.000007,
-0.0001
],
[
-0.000003,
0.000007,
0.0001
]
] |
[
[
0.000018599697195132108,
1.8724527377649775e-7,
0
],
[
1.8724527377649775e-7,
0.000019099017925202766,
0
],
[
0,
0,
-0.0017669088184462916
]
] | true
| null | null | null | null | null | 0.0001
| 0.0001
| null |
CO_1123495048601369133174185
|
11234950486013691331741854028485323721272627457265365368633719616837726829273553175362685178496524412794590269333378610823358949372774229869135920983776051
|
11234950486013691331741854028485323721272627457265365368633719616837726829273553175362685178496524412794590269333378610823358949372774229869135920983776051
|
[
[
2.55785,
0.000001,
0
],
[
-1.27893,
2.21517,
0
],
[
0,
0,
4.18458
]
] |
[
[
0,
0,
0
],
[
1.27893,
0.73839,
2.09228
]
] |
[
true,
true,
true
] |
Cu2
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_244"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5360623908936722898379754
|
5360623908936722898379754775324176847114544061681077213917804447479834529914370159125521083695612134432942927351557579609481047591509344000611673850731997
| 2025-04-16T17:12:24
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -23.374631
|
[
[
-0.033445,
-0.000002,
-0.000002
],
[
0.033934,
0.000041,
0.000042
],
[
-0.000072,
-0.000044,
-0.000044
],
[
1.288967,
0.002308,
0.002309
],
[
-1.289384,
-0.002303,
-0.002305
]
] |
[
[
-0.002614880248288791,
-0.00006122920452491475,
-0.00006122920452491475
],
[
-0.00006122920452491475,
-0.00574200115053882,
-0.00000992399951015438
],
[
-0.00006122920452491475,
-0.00000992399951015438,
-0.00574200115053882
]
] | true
| null | null | null | null | null | 1.289388
| 0.529167
| null |
CO_4756115039601023564217239
|
4756115039601023564217239112135463376770691110479894100622840304431184398197173668848300069363411638508961284807296251175516676696848592629751667374365825
|
5410315715884548750477536996377567736657416423045504440059304123677430662654710533848395923747196124647813807441967928506764798369570321705597543806753031
|
[
[
0,
0,
3.03345
],
[
0,
3.03345,
0
],
[
-7.58364,
1.51673,
1.51673
]
] |
[
[
0,
0,
0
],
[
-3.03345,
3.03345,
3.03345
],
[
-1.51673,
1.51673,
1.51673
],
[
-4.55018,
1.51673,
1.51673
],
[
-6.06691,
3.03345,
3.03345
]
] |
[
true,
true,
true
] |
Cu2Pd3
|
Cu2Pd3
|
A3B2
|
[
"Cu",
"Pd"
] |
[
0.4,
0.6
] |
[
29,
29,
46,
46,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_49"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5366891455025930754044047
|
536689145502593075404404775392184903659203838517864040683704023315156102553049651954619115706333742467003701326239806782199166883639715537820465926066375
| 2025-04-16T21:30:02
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -16.438386
|
[
[
-0.000006,
-0.000018,
-0.000022
],
[
-0.000039,
-0.000024,
0.000027
],
[
-0.000011,
0.00002,
0.000022
],
[
0.000056,
0.000022,
-0.000027
]
] |
[
[
-0.007037738445072185,
0.003018955549098473,
-0.00302232596402645
],
[
0.003018955549098473,
-0.007239464020020733,
0.002830649218770575
],
[
-0.00302232596402645,
0.002830649218770575,
-0.007236280850366532
]
] | true
| null | null | null | null | null | 0.000066
| 0.000045
| null |
CO_9812374479485887177924856
|
9812374479485887177924856786447216933640261740310727813957379660317651764881176614708469361696880197523581183580623253853265311496522159969743356752000581
|
9149007524000716556884235575563016246521688757788694358050428477025312508146270967127819891451512667353301875262799093116858698042164186059183954462838207
|
[
[
1.47138,
-1.4721,
1.4721
],
[
1.47119,
4.41358,
1.4712
],
[
-1.47119,
1.4712,
4.41358
]
] |
[
[
0,
0,
0
],
[
0.0001,
-0.00045,
2.94284
],
[
0,
2.94239,
2.94239
],
[
1.47128,
1.47074,
1.47165
]
] |
[
true,
true,
true
] |
Cu3Pd
|
Cu3Pd
|
A3B
|
[
"Cu",
"Pd"
] |
[
0.75,
0.25
] |
[
29,
29,
29,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_200"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1095731200892247540943013
|
10957312008922475409430131202488374778573357545281738612257442578143037377805993498654140712046664026936862376208693555448792489089540424589632913638733604
| 2025-04-16T18:54:58
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -23.364448
|
[
[
-0.153666,
0.150522,
-0.000112
],
[
0.15389,
-0.150192,
-0.000102
],
[
0.661239,
-0.657974,
0.001624
],
[
-0.000254,
-0.000135,
0.00003
],
[
-0.661209,
0.657779,
-0.00144
]
] |
[
[
-0.004299775636820976,
-0.004823438252482582,
0.000018537282103873277
],
[
-0.004823438252482582,
-0.003991133010546049,
0.00012096044685961755
],
[
0.000018537282103873277,
0.00012096044685961755,
-0.004089873684917523
]
] | true
| null | null | null | null | null | 0.932829
| 0.459185
| null |
CO_1132399405453121675525285
|
11323994054531216755252855793535569673712953139960677794390763829328152399610347222512560333636859705185868759547150022643976188428429646840022514151042237
|
8249510624803457595017560496635991024449718966067385616411065536344888098934763241966135205631246783170664185989021625804318743699986953347224730793293869
|
[
[
1.91146,
1.91698,
0.001087
],
[
-3.82289,
5.73434,
1.91144
],
[
-0.001222,
0.001823,
3.82598
]
] |
[
[
1.90485,
1.92419,
3.82706
],
[
0.00491,
1.909,
1.91312
],
[
0.01619,
3.81164,
3.82624
],
[
-1.91169,
3.82436,
1.91228
],
[
-1.92932,
5.75588,
3.82538
]
] |
[
true,
true,
true
] |
Cu2Pd3
|
Cu2Pd3
|
A3B2
|
[
"Cu",
"Pd"
] |
[
0.4,
0.6
] |
[
29,
29,
46,
46,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_291"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5382463513039197761596207
|
5382463513039197761596207557660415448213107724013971069776171093875667537890930334101161728297680398401837002636866237288770064096048449024643951395858779
| 2025-04-16T16:42:47
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -12.833609
|
[
[
-0.040861,
0.04084,
-0.040829
],
[
0.040721,
-0.0407,
0.040685
],
[
0.00014,
-0.00014,
0.000144
]
] |
[
[
0.0014797369835644028,
-0.00019236331125972202,
0.00019230089616846318
],
[
-0.00019236331125972202,
0.0014798618137469204,
-0.00019230089616846318
],
[
0.00019230089616846318,
-0.00019230089616846318,
0.0014797369835644028
]
] | true
| null | null | null | null | null | 0.070743
| 0.047162
| null |
CO_1173969752471110897243229
|
11739697524711108972432295188185788916993337513518996102790447985322371237482701875130125071975073936692182855245763934030131701386491196729099379616742316
|
12116501828172463666283062942434672029061011714828610916860750720176299616848321527329948743004079759940796476104475934427520305544617211329031748847677473
|
[
[
1.52964,
-1.52964,
1.52964
],
[
0,
2.9503,
2.9503
],
[
-2.9503,
0,
2.9503
]
] |
[
[
1.45348,
-1.45348,
1.45348
],
[
0.11248,
-0.11248,
3.06278
],
[
-1.45699,
1.45699,
4.44361
]
] |
[
true,
true,
true
] |
Cu2Pd
|
Cu2Pd
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
29,
29,
46
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_477"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5400868263288611231528378
|
5400868263288611231528378898004066517050346943697120505356951812818042588792924000832498194383999555907940879439113575665746817748609438225396801292820286
| 2025-04-16T16:46:19
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -20.160222
|
[
[
-0.406167,
0.406166,
0.404856
],
[
0.015839,
-0.015842,
-0.015741
],
[
-0.015802,
0.015817,
0.014773
],
[
0.406165,
-0.406186,
-0.404047
],
[
-0.000035,
0.000044,
0.000159
]
] |
[
[
-0.009077276382137057,
-0.002523629384868378,
-0.0025476591950030283
],
[
-0.002523629384868378,
-0.009077900533049646,
0.002548345761006875
],
[
-0.0025476591950030283,
0.002548345761006875,
-0.008835542733691599
]
] | true
| null | null | null | null | null | 0.702745
| 0.291876
| null |
CO_6439096931795878468335710
|
643909693179587846833571079352080421985332383936556439529032110962494911476955497829911860113687592579649252013619356785438268653365184222925587298737523
|
4606618013319469837195086611148431390479409553941448947660389932365662496348658343879715694967120103505166843908268618697177083867629024434717185283368992
|
[
[
1.84316,
1.84316,
0
],
[
-5.52949,
5.52949,
7.37265
],
[
0,
-1.84316,
1.84316
]
] |
[
[
0,
0,
0
],
[
0,
1.84316,
1.84316
],
[
-1.84316,
1.84316,
3.68633
],
[
-1.84316,
3.68633,
5.52949
],
[
-3.68633,
3.68633,
7.37265
]
] |
[
true,
true,
true
] |
Cu4Pd
|
Cu4Pd
|
A4B
|
[
"Cu",
"Pd"
] |
[
0.8,
0.2
] |
[
29,
29,
29,
29,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1039945025653378781576955
|
10399450256533787815769552507666108119826491887836169599371726362566595116132739999782887186797701839448947388140935627931379432174823970299805436060340979
| 2025-04-16T20:14:25
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -25.12566
|
[
[
-0.850539,
0.000004,
0.000003
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[
-0.004471,
0,
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[
0.003793,
0,
0.000005
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[
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[
2.038892,
0.000001,
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[
-2.038344,
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-0.000003
]
] |
[
[
-0.012883660722556962,
0,
-6.241509125883259e-8
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[
0,
-0.015197949891343215,
1.2483018251766518e-7
],
[
-6.241509125883259e-8,
1.2483018251766518e-7,
-0.015198199551708251
]
] | true
| null | null | null | null | null | 2.038892
| 0.964451
| null |
CO_1126928860801667380013340
|
11269288608016673800133408430267184684241705625547054386765017549648201189824358491931693239953927934658811221101550732667510398035879557427766394626399472
|
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|
[
[
0,
0,
2.96258
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[
0,
2.96258,
0
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[
-8.88775,
0,
0
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[
[
0,
0,
0
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[
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1.48129
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[
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0,
0
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[
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[
-5.92516,
0,
0
],
[
-7.40646,
1.48129,
1.48129
]
] |
[
true,
true,
true
] |
Cu4Pd2
|
Cu2Pd
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
29,
29,
29,
29,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_13"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1039456163402677814090070
|
10394561634026778140900706422113799764929950611318132644661393416674355466647393421754408014119288686303560920302995292302758441312750477105561984424104225
| 2025-04-16T18:52:40
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -25.694708
|
[
[
-0.000016,
0.2032,
0.15305
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[
0.000016,
-0.203154,
-0.152884
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[
0.00002,
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],
[
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0.067825,
0.240041
],
[
-0.000029,
0.251318,
-0.910549
],
[
0.000028,
-0.25132,
0.91032
]
] |
[
[
-0.016140105693895294,
6.241509125883259e-8,
-6.241509125883259e-8
],
[
6.241509125883259e-8,
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0.0031984613515588754
],
[
-6.241509125883259e-8,
0.0031984613515588754,
-0.01178190953165605
]
] | true
| null | null | null | null | null | 0.944595
| 0.482741
| null |
CO_4824496728631281065508542
|
4824496728631281065508542509847489642537554813717990394795577043565663476588042689521028832215871821244573352379021600860259585804104014406080280197345349
|
3299544857735336425471820819878443069424912943649615251085422502523473812897579891439312558424637783404087687766503868612494260448936036044476063651780974
|
[
[
2.64079,
0,
0
],
[
0,
-1.52493,
6.46815
],
[
0,
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]
] |
[
[
0,
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0.00109
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[
1.32039,
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6.46703
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[
1.32039,
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[
0,
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4.31417
],
[
0,
-1.52258,
2.15031
],
[
1.32039,
-2.288,
4.31783
]
] |
[
true,
true,
true
] |
Cu4Pd2
|
Cu2Pd
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
29,
29,
29,
29,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_143"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1041038795011632178213048
|
10410387950116321782130489200545097023204154271866024987957000829119659784703913597490852896812947216784753277883816377861552959756489556926633059820302182
| 2025-04-16T17:19:41
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -16.422577
|
[
[
0.000002,
-0.000001,
0.702439
],
[
-0.000003,
0,
-0.702584
],
[
-0.000001,
-0.000004,
-0.001017
],
[
0.000002,
0.000006,
0.001162
]
] |
[
[
-0.010115801085592773,
2.4966036503533035e-7,
-6.241509125883259e-8
],
[
2.4966036503533035e-7,
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-1.2483018251766518e-7
],
[
-6.241509125883259e-8,
-1.2483018251766518e-7,
-0.004050302517059423
]
] | true
| null | null | null | null | null | 0.702584
| 0.351801
| null |
CO_1134325591875192338036278
|
11343255918751923380362787673756872407307253808906300365263038757882358939761450374153070369228665922606199539570810264805395139940732932938957697271487498
|
11343255918751923380362787673756872407307253808906300365263038757882358939761450374153070369228665922606199539570810264805395139940732932938957697271487498
|
[
[
2.619,
0,
0
],
[
-1.3095,
2.26812,
0
],
[
0,
0,
8.55361
]
] |
[
[
0,
0,
0
],
[
0,
0,
4.2768
],
[
1.3095,
0.75604,
2.1384
],
[
1.3095,
0.75604,
6.41521
]
] |
[
true,
true,
true
] |
Cu3Pd
|
Cu3Pd
|
A3B
|
[
"Cu",
"Pd"
] |
[
0.75,
0.25
] |
[
29,
29,
29,
46
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_66"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1040950767156266467097299
|
10409507671562664670972991974347196238633824888259151173311609661944595537144527290388818132019054032257245847452694416065273166581791439500888056941449255
| 2025-04-16T18:12:42
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -14.307974
|
[
[
0.000031,
-0.000011,
-0.00001
],
[
-0.000329,
0.000571,
0.000571
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[
0.000298,
-0.00056,
-0.00056
]
] |
[
[
-0.0012262692979622836,
0.00009493335380468436,
0.00009493335380468436
],
[
0.00009493335380468436,
0.0018055437599355088,
-0.0002051584049677827
],
[
0.00009493335380468436,
-0.0002051584049677827,
0.0018055437599355088
]
] | true
| null | null | null | null | null | 0.000872
| 0.000584
| null |
CO_8247051138719279131279421
|
8247051138719279131279421273216717437978868436065126810275322147735993768287696728741823771546000769477654309221620471717465059353648819847137523148855036
|
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|
[
[
0.00802,
-0.002347,
3.0484
],
[
0.00802,
3.0484,
-0.002347
],
[
-4.59417,
1.53152,
1.53152
]
] |
[
[
0,
0,
0
],
[
-1.4399,
1.52569,
1.52569
],
[
-3.13824,
3.05188,
3.05188
]
] |
[
true,
true,
true
] |
CuPd2
|
CuPd2
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
29,
46,
46
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_385"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1041690129798498828754379
|
10416901297984988287543791200957508789318305888365396636560491955855643956196977399867616479193882647528542686507280913075645954399326624914180972133619916
| 2025-04-16T16:09:11
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -25.627924
|
[
[
-0.000464,
-0.610467,
0.000001
],
[
-0.000331,
0.297755,
-0.000002
],
[
-0.00001,
0.610634,
0.000003
],
[
0.000377,
-0.297501,
0.000003
],
[
0.000369,
0.735209,
-0.000005
],
[
0.000059,
-0.735629,
0
]
] |
[
[
-0.015654016963171504,
-0.00007215184549521047,
0
],
[
-0.00007215184549521047,
-0.002580864023552727,
0
],
[
0,
0,
-0.0132750657598411
]
] | true
| null | null | null | null | null | 0.735629
| 0.547866
| null |
CO_5061983311955110521153991
|
506198331195511052115399155335421036920417644512109019281439733398203643105672307628634428907471610532625882411306069475908757052172014452848752323655086
|
1345027413443002092949364185879917765400441411346189352077258726952946237418128060905103958212816457913522365796652785205793670910873899409469859196260231
|
[
[
2.641,
0.001296,
0
],
[
1.31987,
6.85826,
0
],
[
0,
0,
4.31174
]
] |
[
[
1.31987,
6.85393,
0
],
[
2.64058,
4.5752,
0
],
[
2.64072,
3.05345,
2.15587
],
[
1.32001,
5.3322,
2.15587
],
[
1.32029,
2.29135,
0
],
[
1.32043,
0.75777,
2.15587
]
] |
[
true,
true,
true
] |
Cu4Pd2
|
Cu2Pd
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
29,
29,
29,
29,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_222"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1100032366138730363999719
|
11000323661387303639997190595013043938403572515723425162187874770965130849510350426261132501695658245704304082343488385446142071800808291004602808909923949
| 2025-04-17T18:37:27
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -23.380646
|
[
[
-0.038963,
0.000029,
0.000028
],
[
0.039746,
0.000011,
0.000011
],
[
-0.000283,
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-0.000012
],
[
1.255143,
0.002387,
0.002387
],
[
-1.255642,
-0.002415,
-0.002414
]
] |
[
[
-0.0023792632787866977,
-0.00006416271381407989,
-0.00006416271381407989
],
[
-0.00006416271381407989,
-0.005402962374820843,
-0.000009112603323789557
],
[
-0.00006416271381407989,
-0.000009112603323789557,
-0.005402962374820843
]
] | true
| null | null | null | null | null | 1.255647
| 0.517957
| null |
CO_4194012105454754291501205
|
4194012105454754291501205852214299814200821107833077202583959793322715384168902731928347279204773194978471046667567394812574416279873412124375848393352317
|
4101535571446331294098757478153338427996405396876200848428014071362299228520936307253843579135416193874658295701269071713435261103504443125591955464808015
|
[
[
-0.00005,
0.00001,
3.03386
],
[
-0.00005,
3.03386,
0.00001
],
[
-7.58453,
1.5169,
1.5169
]
] |
[
[
-7.58444,
1.5169,
1.5169
],
[
-3.03397,
3.03386,
3.03386
],
[
-1.51694,
1.51693,
1.51693
],
[
-4.54854,
1.51692,
1.51692
],
[
-6.06988,
3.03385,
3.03385
]
] |
[
true,
true,
true
] |
Cu2Pd3
|
Cu2Pd3
|
A3B2
|
[
"Cu",
"Pd"
] |
[
0.4,
0.6
] |
[
29,
29,
46,
46,
46
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_227"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1043516002178053113918655
|
10435160021780531139186550382502461806876716771587474878703013363092175539183506563824517212869396283902943308742235262086096925102559311478295828743903681
| 2025-04-16T15:42:51
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -25.548937
|
[
[
-0.374977,
0.361233,
0.000418
],
[
0.001119,
-0.000132,
0.001089
],
[
0.372676,
-0.361153,
-0.002351
],
[
0.001371,
-0.000171,
0.001082
],
[
0.914465,
0.927527,
0.003516
],
[
-0.914653,
-0.927304,
-0.003754
]
] |
[
[
-0.008878109825930123,
-0.006039658720752193,
0.00007002973239241016
],
[
-0.006039658720752193,
-0.009445275760199134,
-0.000038759771671735035
],
[
0.00007002973239241016,
-0.000038759771671735035,
-0.010079662747753909
]
] | true
| null | null | null | null | null | 1.302523
| 0.607996
| null |
CO_3191117826557752632023859
|
3191117826557752632023859961090418470359262063696438823901304249961690040728345001698096657967491696913796442411349999930686503100357969754283616784134508
|
4950833433833824311810723564465651780220629965680522149133287846422374282276211666249874308016298514312540130982243331563580244859029313508461189727147615
|
[
[
0.000671,
-0.000298,
2.9648
],
[
-1.48101,
4.44647,
-1.48216
],
[
-5.92881,
-0.000472,
0.000157
]
] |
[
[
-0.00265,
0.00187,
-0.00001
],
[
-1.48137,
1.48188,
1.48252
],
[
-2.96072,
2.96218,
0.00022
],
[
-4.44577,
1.48165,
1.4826
],
[
-2.95886,
0.00571,
0.00007
],
[
-5.93332,
2.95787,
0.00029
]
] |
[
true,
true,
true
] |
Cu4Pd2
|
Cu2Pd
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
29,
29,
29,
29,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_216"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_5523174185146314249545089
|
5523174185146314249545089372833076466237077854277034205454319695187456163059061658996453472091549600279468230720461287461764376511847097027999182240863612
| 2025-04-16T18:28:20
|
DS_0ry6z1j8mi8c_0
| 1
|
VASP
|
DFT
| -28.632473
|
[
[
0.040711,
0.022529,
0.251168
],
[
-0.040674,
-0.02251,
-0.251042
],
[
0.000083,
0.000029,
-0.000362
],
[
-0.000105,
-0.00005,
-0.000304
],
[
-0.148181,
-0.087757,
0.3471
],
[
0.148166,
0.087758,
-0.346559
]
] |
[
[
0.0004246722809250969,
0.0030423612083205352,
-0.0005251605778518174
],
[
0.0030423612083205352,
-0.003133487241558431,
-0.00027025734515074505
],
[
-0.0005251605778518174,
-0.00027025734515074505,
-0.005709108397445416
]
] | true
| null | null | null | null | null | 0.387476
| 0.214318
| null |
CO_3267405148753028715795134
|
3267405148753028715795134143208703556374795383864566898508581153760330151816772864466976231293526488771241190922914239228999086864343358673005443408751236
|
2990354369877258846163868980608199167931598662517986856457065675163287325425806826639988558722025076786846650519134417877997154457180230653953763806050136
|
[
[
-1.35892,
2.35371,
0
],
[
-4.07675,
-2.35371,
0
],
[
-1.35892,
0.784571,
6.6573
]
] |
[
[
-4.07675,
0.78457,
2.2191
],
[
-2.71783,
0,
4.4382
],
[
0,
0,
0
],
[
-2.71783,
0,
0
],
[
-1.35892,
0.78457,
2.2191
],
[
-5.43566,
0,
4.4382
]
] |
[
true,
true,
true
] |
Cu2Pd4
|
CuPd2
|
A2B
|
[
"Cu",
"Pd"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
29,
29,
46,
46,
46,
46
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CuPd_CMS2019_116"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Gubaev, K., Podryabinkin, E. V., Hart, G. L., and Shapeev, A. V. CuPd CMS2019. ColabFit, 2023. https://doi.org/10.60732/1058e01c
Cite this dataset
Gubaev, K., Podryabinkin, E. V., Hart, G. L., and Shapeev, A. V. CuPd CMS2019. ColabFit, 2023. https://doi.org/10.60732/1058e01cThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_0ry6z1j8mi8c_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
CuPd CMS2019
Description
This dataset was generated using the following active learning scheme: 1) candidate structures were relaxed by a partially-trained MTP model, 2) structures for which the MTP had to perform extrapolation were passed to DFT to be re-computed, 3) the MTP was retrained, including the structures that were re-computed with DFT, 4) steps 1-3 were repeated until the MTP no longer extrapolated on any of the original candidate structures. The original candidate structures for this dataset included 40,000 unrelaxed configurations with BCC, FCC, and HCP lattices.
Dataset authors
Konstantin Gubaev, Evgeny V. Podryabinkin, Gus L.W. Hart, Alexander V. Shapeev
Publication
https://doi.org/10.1016/j.commatsci.2018.09.031
Original data link
License
CC-BY-4.0
Number of unique molecular configurations
522
Number of atoms
2450
Elements included
Cu, Pd
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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