Datasets:
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001681755396926580637463
|
10016817553969265806374631156771707635450180037438595668275331513288687982938864938874261348042641023816262948120189471862989325640742818832740518070026526
| 2025-04-16T18:42:23
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -42.371086
|
[] |
[] | null | null | null | null | null | 0.798592
| null | null | null |
CO_4914407870134513789797048
|
4914407870134513789797048252958995278239326270988759538371310930223853688140481269811142771841613497508400471489826242084640522529209245757670729383398549
|
8377643526921975685968544879413253921424760009388602278850628734476460143650314473166178122567650978264798257546212307332788995936070706729190056834408583
|
[
[
1.91,
1.91,
0
],
[
-3.82,
3.82,
0
],
[
-1.91,
1.91,
7.64
]
] |
[
[
0,
0,
0
],
[
0,
1.91,
1.91
],
[
-1.91,
1.91,
3.82
],
[
-1.91,
1.91,
0
],
[
-1.91,
3.82,
1.91
],
[
-1.91,
3.82,
5.73
],
[
-3.82,
3.82,
3.82
],
[
-3.82,
5.73,
5.73
]
] |
[
true,
true,
true
] |
Al5Fe3
|
Al5Fe3
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.625,
0.375
] |
[
13,
13,
13,
13,
13,
26,
26,
26
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlFe-464"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1001855895160557488909161
|
1001855895160557488909161496487034879494342117724694932488774366084356415514539809489492979070628135386284665310894707289543786790222438314901220306627678
| 2025-04-16T21:37:22
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -34.498762
|
[] |
[] | null | null | null | null | null | -1.351296
| null | null | null |
CO_2525592234575740354299979
|
2525592234575740354299979622348180787173919018185156950045269089033388473998170731948489108388721983308049468242506568592966237651129993427882737136297386
|
6791216147013011196010281728303547655764212314643724995667654223638809871780825762324492580300835169579690496631247561302818591955757780448395711231960641
|
[
[
1.945,
1.945,
0
],
[
-3.89,
3.89,
3.89
],
[
3.89,
-3.89,
3.89
]
] |
[
[
0,
0,
0
],
[
0,
1.945,
1.945
],
[
-1.945,
1.945,
3.89
],
[
1.945,
0,
1.945
],
[
0,
0,
3.89
],
[
0,
1.945,
5.835
],
[
1.945,
-1.945,
3.89
],
[
1.945,
0,
5.835
]
] |
[
true,
true,
true
] |
Al6Ni2
|
Al3Ni
|
A3B
|
[
"Al",
"Ni"
] |
[
0.75,
0.25
] |
[
13,
13,
13,
13,
13,
13,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNi-440"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1001894557827612571302884
|
10018945578276125713028846710689605662916811069421523571476849405045574712970782590588041050842338398590825404749048330865143387023602054408435042695502958
| 2025-04-16T18:16:00
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -21.427971
|
[] |
[] | null | null | null | null | null | -1.566162
| null | null | null |
CO_4118491588384419688671697
|
4118491588384419688671697264157506885241669131141997663037778953982815462746504284799913710047632865248797981615114679570162350777603637604983143304572147
|
5206997312668240315092212698097811213265286452341682145499259711941101889530896890411417910220340513775246606686030067723469176754174816034421348897566891
|
[
[
2.54,
0,
0
],
[
1.27,
-2.199705,
4.147803
],
[
0,
-4.399409,
0
]
] |
[
[
0,
0,
0
],
[
1.27,
-2.199705,
0
],
[
1.27,
-3.666174,
2.073901
],
[
2.54,
-1.46647,
2.073901
]
] |
[
true,
true,
true
] |
AlNi3
|
AlNi3
|
A3B
|
[
"Al",
"Ni"
] |
[
0.25,
0.75
] |
[
13,
28,
28,
28
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNi-1271"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001806532643060280481862
|
10018065326430602804818628834261629823622426782853709221225857450582011773942973991220270761734955432926548797608257915550075672826092879659151485789142573
| 2025-04-16T16:52:26
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -68.057653
|
[] |
[] | null | null | null | null | null | 0.234221
| null | null | null |
CO_6887389050362104822682045
|
6887389050362104822682045512148748957003615866894414244569569388482804617969083921096717032191840888790719971143716438264106961570501984588680677853034412
|
5977913604518841812459709499477294108319643028156165796735118528609833047261969043563519478593575073136604972174073799661945632189773685843595009358963653
|
[
[
0,
0,
3.58
],
[
1.79,
5.37,
0
],
[
-3.58,
3.58,
0
]
] |
[
[
0,
0,
0
],
[
0,
1.79,
1.79
],
[
0,
3.58,
0
],
[
-1.79,
1.79,
0
],
[
0,
5.37,
1.79
],
[
-1.79,
3.58,
1.79
],
[
-1.79,
5.37,
0
],
[
-1.79,
7.16,
1.79
]
] |
[
true,
true,
true
] |
Fe4V4
|
FeV
|
AB
|
[
"Fe",
"V"
] |
[
0.5,
0.5
] |
[
26,
26,
26,
26,
23,
23,
23,
23
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"FeV-477"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001836685616379278731898
|
10018366856163792787318985545965672759365259044106941767955168253951724609462416825741563592039958664725419224270717336516627887934732111149753855018080232
| 2025-04-16T18:49:16
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -18.355513
|
[] |
[] | null | null | null | null | null | 0.200912
| null | null | null |
CO_1335031782957988650996122
|
1335031782957988650996122243239589538666800246490775063221022457119312872352541327172746149108962567748148787393028012040483916440360562373930799654740730
|
5091728934023310601496114756580244487908707519784990930615323510671033175329693227573792917662445841051011185688914888170656594716262850499309252548271311
|
[
[
0,
0,
4.89898
],
[
3,
-5.196152,
0
],
[
3,
5.196152,
0
]
] |
[
[
0,
0,
0
],
[
1.5,
2.598076,
0
],
[
3,
0,
0
],
[
1.5,
-2.598076,
0
],
[
1.5,
0.866025,
2.44949
],
[
3,
3.464102,
2.44949
],
[
4.5,
0.866025,
2.44949
],
[
3,
-1.732051,
2.44949
]
] |
[
true,
true,
true
] |
Al3Mg5
|
Al3Mg5
|
A5B3
|
[
"Al",
"Mg"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
12,
12,
12,
12,
12
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlMg-1589"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001763435947427986945073
|
10017634359474279869450738940809237827957850190119738584093594252080165793284284570695110002230455292211734598340858183874945323644919959636831516286838513
| 2025-04-16T21:38:17
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -23.190785
|
[] |
[] | null | null | null | null | null | 1.00723
| null | null | null |
CO_1103015274924165380840702
|
11030152749241653808407024081170699841941009378154206552121570743577506101355081226244620316524102388359448840413109073896420088745314320498304191176263988
|
1150333116180665838033682085293116545165507381213793874743696057603425145595224224815124833715682008415334686696804724708722581442628215245656009392584638
|
[
[
2.71,
0,
4.425412
],
[
-2.71,
4.693858,
0
],
[
-2.71,
0,
4.425412
]
] |
[
[
0,
0,
0
],
[
0,
0,
4.425412
],
[
-1.355,
2.346929,
4.425412
],
[
-1.355,
0.78231,
6.638117
],
[
-2.71,
3.129238,
2.212706
],
[
-1.355,
2.346929,
0
],
[
-1.355,
0.78231,
2.212706
],
[
-2.71,
3.129238,
6.638117
]
] |
[
true,
true,
true
] |
Ag5Cu3
|
Ag5Cu3
|
A5B3
|
[
"Ag",
"Cu"
] |
[
0.625,
0.375
] |
[
47,
47,
47,
47,
47,
29,
29,
29
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AgCu-1568"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1001743124417618583927268
|
10017431244176185839272687826290235511216369431040955521640760759696980015383595458458930083201496545700509800170319542355535233803266850112959396786772365
| 2025-04-16T16:08:27
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -35.361246
|
[] |
[] | null | null | null | null | null | 1.013603
| null | null | null |
CO_9848675634862580077718933
|
9848675634862580077718933782014624338969439819333966547450500079642473630589093758506629164412905947458659419427032103262424848384582844669081059546881464
|
4343489912750925102088375694302319702126320115257968608988259381202089706268312299558334448960673192797190124119251812866927457868574527434352171516272982
|
[
[
1.735,
1.735,
0
],
[
-3.47,
5.205,
1.735
],
[
0,
0,
3.47
]
] |
[
[
0,
0,
0
],
[
0,
1.735,
1.735
],
[
0,
3.47,
3.47
],
[
-1.735,
3.47,
1.735
],
[
-1.735,
5.205,
3.47
]
] |
[
true,
true,
true
] |
CuFe4
|
CuFe4
|
A4B
|
[
"Cu",
"Fe"
] |
[
0.2,
0.8
] |
[
29,
26,
26,
26,
26
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"CuFe-51"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001725667897748563226168
|
10017256678977485632261689355651811137381226934643261593402809671779238593638262706026944872091682235194531307634360152183283884143166970073235138149990663
| 2025-04-16T22:03:29
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -38.913376
|
[] |
[] | null | null | null | null | null | -0.927719
| null | null | null |
CO_5956064748763113350892710
|
5956064748763113350892710871740386561928254373864122634352842883455436820213694684524136445209051282633582131684288995573534306412824543834394309506171678
|
7264178541239155248518230170668175455193542459861695588908281483870413503260700062315729661778695454235903268423224443688399468957559290767768503147574452
|
[
[
2.025,
2.025,
0
],
[
-8.1,
8.1,
0
],
[
0,
0,
4.05
]
] |
[
[
0,
0,
0
],
[
0,
2.025,
2.025
],
[
-2.025,
2.025,
0
],
[
-2.025,
4.05,
2.025
],
[
-4.05,
4.05,
0
],
[
-4.05,
6.075,
2.025
],
[
-6.075,
6.075,
0
],
[
-6.075,
8.1,
2.025
]
] |
[
true,
true,
true
] |
Al6Ti2
|
Al3Ti
|
A3B
|
[
"Al",
"Ti"
] |
[
0.75,
0.25
] |
[
13,
13,
13,
13,
13,
13,
22,
22
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlTi-251"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001738608769189541727250
|
10017386087691895417272501790819393835127182108299997611658540660766996231006873686878062512408351426344975848855742070703875622227931464057742432090539120
| 2025-04-16T16:56:02
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -40.125028
|
[] |
[] | null | null | null | null | null | -3.689486
| null | null | null |
CO_6655013275357564975308732
|
665501327535756497530873275913518728758068001608854693714505536031244331336139653904679196325606500964238799339934945405589999933588741987162426044179281
|
7032844650818908563315403347377245035571765598737751568559085894191117849339873843581406388888013930487745419473176163774872627152061989883603061525669237
|
[
[
2.64,
0,
4.311102
],
[
-2.64,
4.572614,
0
],
[
-2.64,
0,
4.311102
]
] |
[
[
0,
0,
0
],
[
-1.32,
2.286307,
4.311102
],
[
-1.32,
0.762102,
6.466653
],
[
-2.64,
3.048409,
6.466653
],
[
0,
0,
4.311102
],
[
-1.32,
2.286307,
0
],
[
-1.32,
0.762102,
2.155551
],
[
-2.64,
3.048409,
2.155551
]
] |
[
true,
true,
true
] |
Al4Ni4
|
AlNi
|
AB
|
[
"Al",
"Ni"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
13,
28,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNi-1576"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1001728577528057059286705
|
10017285775280570592867053491422196801840382938949484029843879054744131738255824785909401987439676049544606196162336658998213208476962496552483323226361744
| 2025-04-16T19:49:36
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -43.270878
|
[] |
[] | null | null | null | null | null | -3.54726
| null | null | null |
CO_1099778675340839653471420
|
1099778675340839653471420193858722185446856940512420758718313031563853110640331147023369124205849939450502838003818174739771582040243239305384458199335210
|
4766904795634904193612731079754020539966793981144058241890140417387882782571448948986628285228600317264518497356492822448849323780043934277118802724756196
|
[
[
-2.85,
0,
2.85
],
[
-2.85,
0,
-2.85
],
[
-2.85,
-5.7,
0
]
] |
[
[
0,
0,
0
],
[
-5.7,
-2.85,
0
],
[
-4.275,
-1.425,
1.425
],
[
-4.275,
-4.275,
1.425
],
[
-2.85,
0,
0
],
[
-4.275,
-1.425,
-1.425
],
[
-2.85,
-2.85,
0
],
[
-4.275,
-4.275,
-1.425
]
] |
[
true,
true,
true
] |
Al2Ni6
|
AlNi3
|
A3B
|
[
"Al",
"Ni"
] |
[
0.25,
0.75
] |
[
13,
13,
28,
28,
28,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNi-1149"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1001784883810454630746063
|
10017848838104546307460634225196403603637571563624483735645243464598812800658804898908190433234153445982067094354440005545040670210960831420075647565280642
| 2025-04-16T16:28:54
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -57.923321
|
[] |
[] | null | null | null | null | null | 0.730176
| null | null | null |
CO_1002090093703689207886146
|
10020900937036892078861463170278766467854061506386650489912703495191255310586391250085886081256387825311279536388365790690589910753521392648857480131909596
|
6478829573126184280008146472937680140635772431885983362432751573531711298763378127931119920066683174915755992355721557924102691722675623728061993532703218
|
[
[
-2.8,
0,
-2.8
],
[
2.8,
-2.8,
0
],
[
-4.2,
-4.2,
1.4
]
] |
[
[
0,
0,
0
],
[
-1.4,
-1.4,
-1.4
],
[
0,
-2.8,
0
],
[
-1.4,
-4.2,
-1.4
],
[
-2.8,
-2.8,
0
],
[
-4.2,
-4.2,
-1.4
],
[
-2.8,
-5.6,
0
]
] |
[
true,
true,
true
] |
Fe5V2
|
Fe5V2
|
A5B2
|
[
"Fe",
"V"
] |
[
0.7142857142857143,
0.2857142857142857
] |
[
26,
26,
26,
26,
26,
23,
23
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"FeV-780"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001728834251575235375535
|
100172883425157523537553554402642212543652973367975767495566699672931623433465599397535520565898206471983767447956918620056477391863886999142195482117417
| 2025-04-16T16:31:02
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -27.73477
|
[] |
[] | null | null | null | null | null | -0.408114
| null | null | null |
CO_1053116919531205245380737
|
10531169195312052453807371447972468448347138017805195331476936932340565281455778519884221136781014857759352387361556928745565185340301589736310225123006435
|
8155892778309937287411579552405959801799402604749862519150885595828611226282986306657909082290160343413330480069259957184900135396771281116620151854287163
|
[
[
2.97,
0,
0
],
[
0,
0,
2.97
],
[
0,
-8.91,
0
]
] |
[
[
0,
0,
0
],
[
1.485,
-1.485,
1.485
],
[
0,
-2.97,
0
],
[
1.485,
-4.455,
1.485
],
[
0,
-5.94,
0
],
[
1.485,
-7.425,
1.485
]
] |
[
true,
true,
true
] |
Al3Ni3
|
AlNi
|
AB
|
[
"Al",
"Ni"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
28,
28,
28
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNi-722"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1001961142520191139065173
|
10019611425201911390651738569108117248466874543598726182497273006071758992852859345875838172782555067356836881319813045431870009536491681429933808943258855
| 2025-04-16T16:41:55
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -56.486614
|
[] |
[] | null | null | null | null | null | 0.601891
| null | null | null |
CO_1254301233452722655052330
|
12543012334527226550523304869864952394061979987064572745518108721482630477589742462133831708822202764757615438368203622044889166198404011217897972232334811
|
3043200646602767579506466559889727382723226033865506909155017501141567531406295581084330251769338696098113593947271250970700255474706973056722764127000335
|
[
[
-2.95,
0,
2.95
],
[
0,
-2.95,
-2.95
],
[
2.95,
-5.9,
2.95
]
] |
[
[
0,
0,
0
],
[
-1.475,
-4.425,
1.475
],
[
-1.475,
-1.475,
1.475
],
[
0,
-5.9,
2.95
],
[
0,
-2.95,
2.95
],
[
1.475,
-7.375,
1.475
],
[
0,
-2.95,
0
],
[
1.475,
-4.425,
1.475
]
] |
[
true,
true,
true
] |
Nb3Ni5
|
Nb3Ni5
|
A5B3
|
[
"Nb",
"Ni"
] |
[
0.375,
0.625
] |
[
41,
41,
41,
28,
28,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"NbNi-1007"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1001986860665027726344282
|
10019868606650277263442823169732670353757144242083140899603751683226891858914949533366392179264955690087692019087476964734177558694626700598472112067239221
| 2025-04-16T21:13:40
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -24.833405
|
[] |
[] | null | null | null | null | null | 1.519332
| null | null | null |
CO_6755897528322945351457321
|
6755897528322945351457321315094649662531239162279923992758192270319546738743249417960352652000968871395859470511829288247381240084596729230262806511674362
|
11206887720699915755751193997480492904894871871707492271269998003968341246065948984197736627678745646795856815457262071984999843440611014473733476789783977
|
[
[
0,
-2.95,
2.95
],
[
5.9,
0,
0
],
[
0,
2.95,
2.95
]
] |
[
[
0,
0,
0
],
[
1.475,
-1.475,
1.475
],
[
0,
0,
2.95
],
[
2.95,
0,
0
],
[
4.425,
-1.475,
1.475
],
[
1.475,
1.475,
1.475
],
[
2.95,
0,
2.95
],
[
4.425,
1.475,
1.475
]
] |
[
true,
true,
true
] |
Ag3Cu5
|
Ag3Cu5
|
A5B3
|
[
"Ag",
"Cu"
] |
[
0.375,
0.625
] |
[
47,
47,
47,
29,
29,
29,
29,
29
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AgCu-1190"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1002082244195560311713955
|
10020822441955603117139555708315810435185856925764270081088051278610320789442677962295320032686208076708829734584199668299752263329042690117181813483917141
| 2025-04-16T20:53:47
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -22.851582
|
[] |
[] | null | null | null | null | null | 0.226029
| null | null | null |
CO_6079598227565885535206029
|
607959822756588553520602938585904051666490726401535229294549703684765133462598385207348552317552000694716287394025047994047785136684550346217372266909817
|
11843666480872900988098143689063348926949368208384824204286274102258232226958247872347665771767044835814067876282145651825599020726936465939253278665022265
|
[
[
2.085,
2.085,
0
],
[
-4.17,
2.085,
2.085
],
[
4.17,
-4.17,
8.34
]
] |
[
[
0,
0,
0
],
[
0,
2.085,
2.085
],
[
2.085,
0,
2.085
],
[
0,
0,
4.17
],
[
2.085,
0,
6.255
],
[
2.085,
-2.085,
4.17
],
[
4.17,
-2.085,
6.255
],
[
2.085,
-2.085,
8.34
]
] |
[
true,
true,
true
] |
Al5Mg3
|
Al5Mg3
|
A5B3
|
[
"Al",
"Mg"
] |
[
0.625,
0.375
] |
[
13,
13,
13,
13,
13,
12,
12,
12
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlMg-286"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1002261188741826800467497
|
10022611887418268004674976311233439848563215852431178152754082607719052105536498112592394382791025874536916011969561488642248213884926020236495285924413383
| 2025-04-16T21:13:40
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -39.334286
|
[] |
[] | null | null | null | null | null | -1.254706
| null | null | null |
CO_4841274257233482811948070
|
4841274257233482811948070281024216330774521116127537230081399967853281561890819397229050438190828149668256679814659337698422408730037275022360094123772323
|
11188254087882699388893361819526955757153736217245579164515804028799298935266903207796299418317106888661122545595046652742119893546031382339161094257372221
|
[
[
1.455,
1.455,
-1.455
],
[
-1.455,
4.365,
1.455
],
[
5.82,
0,
5.82
]
] |
[
[
0,
0,
0
],
[
1.455,
4.365,
1.455
],
[
0,
2.91,
0
],
[
2.91,
2.91,
2.91
],
[
4.365,
1.455,
4.365
],
[
1.455,
1.455,
1.455
],
[
2.91,
0,
2.91
],
[
4.365,
4.365,
4.365
]
] |
[
true,
true,
true
] |
Al3Ni5
|
Al3Ni5
|
A5B3
|
[
"Al",
"Ni"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
28,
28,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNi-1188"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002225296161610304239037
|
10022252961616103042390378445086441300925746333166430095908589361019172469128391804812063711199776699472711042351498419570415451031597559476963348107239906
| 2025-04-16T16:05:18
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -36.002892
|
[] |
[] | null | null | null | null | null | 2.524096
| null | null | null |
CO_2160601245236773188990212
|
2160601245236773188990212432840850641719896961776427994545140131647533587076065600359896687850423835155676685144319113345452917876371068146674965765094291
|
3891573383063623860280597002424293653640951650957736187509009401471679996690011046232739328657192027404343424409207383181458698267444787945187517774641809
|
[
[
2.79,
0,
0
],
[
1.395,
-6.975,
4.185
],
[
0,
-2.79,
-2.79
]
] |
[
[
0,
0,
0
],
[
1.395,
-4.185,
-1.395
],
[
2.79,
-5.58,
0
],
[
1.395,
-6.975,
1.395
],
[
2.79,
-2.79,
0
],
[
1.395,
-4.185,
1.395
],
[
1.395,
-1.395,
-1.395
],
[
2.79,
-5.58,
2.79
]
] |
[
true,
true,
true
] |
Cu6Fe2
|
Cu3Fe
|
A3B
|
[
"Cu",
"Fe"
] |
[
0.75,
0.25
] |
[
29,
29,
29,
29,
29,
29,
26,
26
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"CuFe-909"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002164154088547271346780
|
10021641540885472713467802886381599167012262666122751792072200659251695833051781845568749040661875712312309271006230639554854314771125058964484606785027234
| 2025-04-16T18:30:26
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -30.982781
|
[] |
[] | null | null | null | null | null | 0.280398
| null | null | null |
CO_9181014853666130034759733
|
9181014853666130034759733188679842324375273435585815709286713386680873958186455211886240865610690117417832111033763950075608400987603269880574024059035470
|
2619443272215736076726736628178550448608481957801910953826374160998334953158856717995769386421498526665903784012627097616651172115139287633572216001489089
|
[
[
2.8,
0,
0
],
[
1.4,
-7,
4.2
],
[
0,
-2.8,
-2.8
]
] |
[
[
0,
0,
0
],
[
1.4,
-4.2,
-1.4
],
[
2.8,
-5.6,
0
],
[
1.4,
-7,
1.4
],
[
1.4,
-1.4,
-1.4
],
[
2.8,
-2.8,
0
],
[
1.4,
-4.2,
1.4
],
[
2.8,
-5.6,
2.8
]
] |
[
true,
true,
true
] |
Cu7Ni
|
Cu7Ni
|
A7B
|
[
"Cu",
"Ni"
] |
[
0.875,
0.125
] |
[
29,
29,
29,
29,
29,
29,
29,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"CuNi-877"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1002100592202534512581207
|
10021005922025345125812071513184030209657138875872187103527085095776017085111346741382976727760750370353710069383188285370496587071756396174959117904450058
| 2025-04-16T21:38:17
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -42.292643
|
[] |
[] | null | null | null | null | null | 0.757076
| null | null | null |
CO_1334221072812180980771854
|
13342210728121809807718545210962779528183584390384401803340158201446180680390915872498858453681253893418670159560396916419076077054263418133622503124751278
|
350340720025285819456858191472654951893778458472778605985147249516311764252048419224299335007082617777632146138351490095041253761643369719638609438519560
|
[
[
1.805,
1.805,
0
],
[
-3.61,
5.415,
1.805
],
[
0,
0,
3.61
]
] |
[
[
0,
0,
0
],
[
0,
1.805,
1.805
],
[
0,
3.61,
3.61
],
[
-1.805,
3.61,
1.805
],
[
-1.805,
5.415,
3.61
]
] |
[
true,
true,
true
] |
Fe2V3
|
Fe2V3
|
A3B2
|
[
"Fe",
"V"
] |
[
0.4,
0.6
] |
[
26,
26,
23,
23,
23
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"FeV-43"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1002177517273761748723073
|
10021775172737617487230732950452161618460435310968946156688347785468975081690199539111713401558558411291667033820486337738457271168046755490959099550055993
| 2025-04-16T21:56:50
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -48.448587
|
[] |
[] | null | null | null | null | null | -2.336662
| null | null | null |
CO_2901317577584354798864865
|
2901317577584354798864865646665727163892340858545318728127216187603226748795037166330596053629430948470068492541507881277762548402950556218970840607559397
|
12486123071620892009297386501333468893721247262785466225049511608599729781509393814573366121346732831538590961296074871527242904029708074059333971840151374
|
[
[
2.035,
2.035,
0
],
[
-2.035,
2.035,
0
],
[
0,
0,
16.28
]
] |
[
[
0,
0,
0
],
[
0,
2.035,
2.035
],
[
0,
2.035,
6.105
],
[
0,
0,
12.21
],
[
0,
0,
4.07
],
[
0,
0,
8.14
],
[
0,
2.035,
10.175
],
[
0,
2.035,
14.245
]
] |
[
true,
true,
true
] |
Al4Ti4
|
AlTi
|
AB
|
[
"Al",
"Ti"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
13,
22,
22,
22,
22
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlTi-367"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1002354950205777493331060
|
10023549502057774933310600535135427136499046385897492513256813529510920223978286281671915574925255898076413517091227963206862037183959683093331198690739902
| 2025-04-16T21:28:46
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -18.672198
|
[] |
[] | null | null | null | null | null | 0.672989
| null | null | null |
CO_3609930442492024702309110
|
3609930442492024702309110310859285951060843355150799493727681586201869097563730550442057131485050664941623093460450157123119935756876498890829956269290166
|
3789076997493543717194620862756562076551194972349133770295090307480818458994923345518711412863586592377664253989626992165908128284918284875893685775789728
|
[
[
1.66,
1.66,
-1.66
],
[
-1.66,
1.66,
1.66
],
[
11.62,
1.66,
11.62
]
] |
[
[
0,
0,
0
],
[
1.66,
1.66,
1.66
],
[
4.98,
1.66,
4.98
],
[
6.64,
3.32,
6.64
],
[
3.32,
3.32,
3.32
],
[
8.3,
1.66,
8.3
],
[
9.96,
3.32,
9.96
]
] |
[
true,
true,
true
] |
Al4Mg3
|
Al4Mg3
|
A4B3
|
[
"Al",
"Mg"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
13,
13,
13,
13,
12,
12,
12
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"AlMg-811"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002310986340268941637952
|
100231098634026894163795263151588348049230534750720132236057631059403997427526094284942620004547105468251061795542490801350444825185149994437706351971504
| 2025-04-16T19:04:33
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -29.027255
|
[] |
[] | null | null | null | null | null | 0.216181
| null | null | null |
CO_5579658294646807167062999
|
5579658294646807167062999893095444092025812553455566422657777600119754625292712169918242150216128566064526202109056029049846337487953070977496653699733482
|
10403071277235187034596521130033118568473813623014700481800606246473951094518468331901371211351962838793971042938781556230742711091952597754320588893272447
|
[
[
-2.79,
0,
-2.79
],
[
2.79,
-2.79,
0
],
[
-4.185,
-4.185,
1.395
]
] |
[
[
0,
0,
0
],
[
-1.395,
-1.395,
-1.395
],
[
0,
-2.79,
0
],
[
-1.395,
-4.185,
-1.395
],
[
-2.79,
-2.79,
0
],
[
-4.185,
-4.185,
-1.395
],
[
-2.79,
-5.58,
0
]
] |
[
true,
true,
true
] |
Cu5Ni2
|
Cu5Ni2
|
A5B2
|
[
"Cu",
"Ni"
] |
[
0.7142857142857143,
0.2857142857142857
] |
[
29,
29,
29,
29,
29,
28,
28
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"CuNi-780"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002395389302494781121359
|
10023953893024947811213598756686096127746917262958483015288338822612684342916089946807556400179181802377020909257464277826776741064077782321274929532294558
| 2025-04-17T18:06:06
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -21.983248
|
[] |
[] | null | null | null | null | null | 0.978348
| null | null | null |
CO_1656235633537939746620168
|
1656235633537939746620168582919225139658300083423777441624627853276249817139964170639585588720691489501360514701004612466664676883517091625709881686100960
|
212769355285978672321685823606690425301286142867535805043087329284142815878951587837644315083503877210398357284420538707378340897177451630385440617598363
|
[
[
1.765,
1.765,
0
],
[
-3.53,
1.765,
-1.765
],
[
0,
1.765,
5.295
]
] |
[
[
0,
0,
0
],
[
0,
1.765,
1.765
],
[
0,
3.53,
3.53
],
[
-1.765,
1.765,
0
],
[
-1.765,
3.53,
1.765
]
] |
[
true,
true,
true
] |
Cu4Fe
|
Cu4Fe
|
A4B
|
[
"Cu",
"Fe"
] |
[
0.8,
0.2
] |
[
29,
29,
29,
29,
26
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"CuFe-32"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1002336244148923074076698
|
10023362441489230740766986734930514492206165088287561860014661546781039948584135610847832481529818573819682855881424030211813449438585471343174957347934651
| 2025-04-16T21:38:17
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -57.109757
|
[] |
[] | null | null | null | null | null | -0.021252
| null | null | null |
CO_1335105186659670670223877
|
13351051866596706702238778590628925133233788584099778557872543948038549395077843054653595321495869395168033350436334900052819720251720028203524786251154653
|
11669430154363274208737305709058664030413481212737145752178522236069322167428675187388281175984324906351567523667771843500860553601035910315600330593761812
|
[
[
0,
0,
4.294772
],
[
3.945,
2.277647,
0
],
[
-2.63,
4.555294,
0
]
] |
[
[
0,
0,
0
],
[
-1.315,
2.277647,
0
],
[
0,
4.555294,
0
],
[
1.315,
2.277647,
0
],
[
1.315,
0.759216,
2.147386
],
[
2.63,
3.036862,
2.147386
],
[
0,
3.036862,
2.147386
],
[
1.315,
5.314509,
2.147386
]
] |
[
true,
true,
true
] |
Nb3Ni5
|
Nb3Ni5
|
A5B3
|
[
"Nb",
"Ni"
] |
[
0.375,
0.625
] |
[
41,
41,
41,
28,
28,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"NbNi-1528"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1002347361090383718469426
|
10023473610903837184694263458836730486643048441536833907697096052767665429070296959811326629254378506701602233032774141032082979075995408692255827235242224
| 2025-04-16T16:07:46
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -36.196637
|
[] |
[] | null | null | null | null | null | 0.335197
| null | null | null |
CO_1201826799826582456302220
|
12018267998265824563022207121740559092813185041250648629798843140415365155829305710182722235778936067073383652766257407752304667652792253192568064648761303
|
8550130949977840899103291743534814468743768898538369289723512473521955684982115276128027652935406635100810568445725231865465834033482526134568771030249526
|
[
[
2.42,
0,
0
],
[
1.21,
6.287344,
0
],
[
0,
0,
3.951844
]
] |
[
[
0,
0,
0
],
[
2.42,
4.191563,
0
],
[
1.21,
0.698594,
1.975922
],
[
1.21,
2.095781,
0
],
[
2.42,
2.794375,
1.975922
],
[
1.21,
4.890157,
1.975922
]
] |
[
true,
true,
true
] |
Co3Ni3
|
CoNi
|
AB
|
[
"Co",
"Ni"
] |
[
0.5,
0.5
] |
[
27,
27,
27,
28,
28,
28
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CoNi-1295"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002457745274399935899538
|
10024577452743999358995380792873801862431260783862568818369068130843202977728494633552476497084989423811127711167745920285040219458832210638229387582798316
| 2025-04-16T16:29:35
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -52.045935
|
[] |
[] | null | null | null | null | null | -1.870876
| null | null | null |
CO_5816267779444041278122332
|
5816267779444041278122332123553669860707961291954879455501303116400429184788232045412471942041989664848223549305976458872773375537694918891515461130803859
|
4415333541587312047430841776687803931819045312489158016271774861458924166874809834162286375719395495809489954779943476099409888987601596432334053420107467
|
[
[
2.88,
0,
0
],
[
0,
4.988306,
0
],
[
0,
0,
9.406041
]
] |
[
[
0,
0,
0
],
[
0,
0,
4.70302
],
[
1.44,
2.494153,
0
],
[
1.44,
2.494153,
4.70302
],
[
1.44,
0.831384,
2.35151
],
[
1.44,
0.831384,
7.054531
],
[
0,
3.325538,
2.35151
],
[
0,
3.325538,
7.054531
]
] |
[
true,
true,
true
] |
Al3Ti5
|
Al3Ti5
|
A5B3
|
[
"Al",
"Ti"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
22,
22,
22,
22,
22
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlTi-1552"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1002466692164129161086269
|
10024666921641291610862698593884094711406146207649804312478377265899503784139414541443157369759852270872805403610777133289096471790275854817976933234192379
| 2025-04-16T19:05:56
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -22.616639
|
[] |
[] | null | null | null | null | null | 0.482242
| null | null | null |
CO_3454237164128920910469463
|
3454237164128920910469463959828032706479017553050653264971849908329494522334861533155231496165019603951375270486010772999209606307920358937452389773127639
|
4662034581963984047216639270077872073316055478639988497242887929583169111343366632141876538128858809089934677133778588856489225478931817672939773745234829
|
[
[
1.555,
1.555,
-1.555
],
[
3.11,
0,
3.11
],
[
4.665,
-4.665,
-1.555
]
] |
[
[
0,
0,
0
],
[
3.11,
0,
0
],
[
4.665,
-1.555,
1.555
],
[
4.665,
-1.555,
-1.555
],
[
6.22,
-3.11,
0
]
] |
[
true,
true,
true
] |
Al4Fe
|
Al4Fe
|
A4B
|
[
"Al",
"Fe"
] |
[
0.8,
0.2
] |
[
13,
13,
13,
13,
26
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"AlFe-662"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1002480702309756692875942
|
10024807023097566928759421735959981938084832690074906557237007938117355029936485832885835993795590087735707235044982259240170642086945885804507885544876463
| 2025-04-16T20:26:39
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -41.069693
|
[] |
[] | null | null | null | null | null | 2.701361
| null | null | null |
CO_5030940364798848750057808
|
5030940364798848750057808959053685254226127378136767156561666837489968095349027754353557609225538930729269542506606690811036094433274288456226598597661670
|
2245067637108761763255123655958918208145772465181132425019275276679796805876611228632435330356093461557803614157768403141887549666788246363979284236994673
|
[
[
-2.77,
0,
2.77
],
[
-1.385,
-4.155,
-1.385
],
[
4.155,
-1.385,
1.385
]
] |
[
[
0,
0,
0
],
[
1.385,
-1.385,
1.385
],
[
0,
-2.77,
0
],
[
-1.385,
-1.385,
1.385
],
[
0,
-2.77,
2.77
],
[
1.385,
-4.155,
1.385
],
[
-1.385,
-4.155,
1.385
]
] |
[
true,
true,
true
] |
Cu3Fe4
|
Cu3Fe4
|
A4B3
|
[
"Cu",
"Fe"
] |
[
0.42857142857142855,
0.5714285714285714
] |
[
29,
29,
29,
26,
26,
26,
26
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"CuFe-833"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1000878027228513062668372
|
10008780272285130626683728008114377583715076298820871321524433872584840206085804672378241211606140078619586446249520086262155875800241032288005975825230548
| 2025-04-16T17:15:37
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -49.861804
|
[] |
[] | null | null | null | null | null | 1.696017
| null | null | null |
CO_2663058069791871806874329
|
2663058069791871806874329516655480394359362420123153268916419685776770445088645965712281084593448409743988211338819468226671470889309873254856600627686283
|
6449629648695572662088881653677149483639328310016989771728722046402269956731460502445355127912733131893195084465110985676216273134156796967446567469661002
|
[
[
-2.71,
0,
2.71
],
[
0,
-2.71,
-2.71
],
[
2.71,
-5.42,
2.71
]
] |
[
[
0,
0,
0
],
[
-1.355,
-4.065,
1.355
],
[
0,
-5.42,
2.71
],
[
-1.355,
-1.355,
1.355
],
[
0,
-2.71,
2.71
],
[
1.355,
-6.775,
1.355
],
[
0,
-2.71,
0
],
[
1.355,
-4.065,
1.355
]
] |
[
true,
true,
true
] |
Co6Ni2
|
Co3Ni
|
A3B
|
[
"Co",
"Ni"
] |
[
0.75,
0.25
] |
[
27,
27,
27,
27,
27,
27,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"CoNi-887"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1000916690867665395127121
|
10009166908676653951271215462618712078653315811315372655781695818792241798294722709928404481205582120005692602691313454780512302701589336932544362331835934
| 2025-04-16T17:24:18
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -52.102047
|
[] |
[] | null | null | null | null | null | -0.058843
| null | null | null |
CO_1247954468562904047460182
|
12479544685629040474601826676366452955956439935241332200797249438448739761326219594470330849967731147823309088988933748371215221923938108845384887375284038
|
10345546661584459321151384675320887319272339997859585358357156014100321917636943914394766348071913920382629389130500565886799560311792538383773179784329510
|
[
[
0,
0,
3.67
],
[
1.835,
5.505,
0
],
[
-3.67,
3.67,
0
]
] |
[
[
0,
0,
0
],
[
0,
1.835,
1.835
],
[
0,
5.505,
1.835
],
[
0,
3.67,
0
],
[
-1.835,
1.835,
0
],
[
-1.835,
3.67,
1.835
],
[
-1.835,
5.505,
0
],
[
-1.835,
7.34,
1.835
]
] |
[
true,
true,
true
] |
Al3Fe5
|
Al3Fe5
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
26,
26,
26,
26,
26
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlFe-497"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001054152659233626209678
|
10010541526592336262096783799837701346829220852565698814534383223121502710495279276360191441568546346530707216041926527366098220064564798892933709301378039
| 2025-04-16T21:37:17
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -31.697185
|
[] |
[] | null | null | null | null | null | -2.72649
| null | null | null |
CO_1759547764752729112838740
|
1759547764752729112838740106670544042544875965293958315804456424874197647358571491504914499947616822913594743337289688916726162297734678647383182495438889
|
13041250039097824025424443337378789404846144848038527968072717822572952857618061571107318295046579419573880153631088498344786628583902973910143554355891147
|
[
[
2.57,
0,
0
],
[
-1.285,
2.225685,
4.196793
],
[
0,
-4.451371,
4.196793
]
] |
[
[
0,
0,
0
],
[
0,
-1.48379,
2.098396
],
[
0,
0,
4.196793
],
[
1.285,
-2.225685,
4.196793
],
[
1.285,
0.741895,
2.098396
],
[
0,
-1.48379,
6.295189
]
] |
[
true,
true,
true
] |
Al2Ni4
|
AlNi2
|
A2B
|
[
"Al",
"Ni"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
13,
13,
28,
28,
28,
28
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNi-1306"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1001010614951906523123561
|
10010106149519065231235610064410768558938313848936553544002917787332959614927675956721961272870925833883079169655228001137082821719587981027921492825395971
| 2025-04-16T16:05:52
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -43.138978
|
[] |
[] | null | null | null | null | null | 0.0307
| null | null | null |
CO_8981860175481036041680007
|
8981860175481036041680007859642178267405510320805705008460804579570125501616985929877950657454085187997188888810078019468986936013543711430791568420209962
|
12932879815117070383286948824919312669510434451180959779607642187888121963797418652226648390967565836249532996612321418106744133617119709713057470518321157
|
[
[
1.91,
1.91,
0
],
[
-1.91,
1.91,
-3.82
],
[
-3.82,
5.73,
5.73
]
] |
[
[
0,
0,
0
],
[
-1.91,
3.82,
-1.91
],
[
-1.91,
5.73,
0
],
[
-3.82,
5.73,
1.91
],
[
0,
1.91,
-1.91
],
[
0,
3.82,
0
],
[
-1.91,
3.82,
1.91
],
[
-1.91,
5.73,
3.82
]
] |
[
true,
true,
true
] |
Al5Fe3
|
Al5Fe3
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.625,
0.375
] |
[
13,
13,
13,
13,
13,
26,
26,
26
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlFe-269"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1001088380945517675239043
|
10010883809455176752390434051117733180783696378741112947929295513201685301972880932137343484505855281144189508716698103194632318123466522983011074197620502
| 2025-04-16T17:32:46
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -37.833698
|
[] |
[] | null | null | null | null | null | 0.142919
| null | null | null |
CO_2579754374344595705583634
|
2579754374344595705583634868362435243363477776991492050475788978721999088871710428978730322977125812809447114864357580883518963327457280065923360266643386
|
328135838546521977974941670673754125808962274151267616270334709811368482141884862842430371708937849288496909219554703954933330629759833302169759890000171
|
[
[
2.46,
0,
0
],
[
0,
4.260845,
4.017163
],
[
0,
-4.260845,
4.017163
]
] |
[
[
0,
0,
0
],
[
1.23,
-2.130422,
4.017163
],
[
0,
-1.420282,
6.025745
],
[
0,
0,
4.017163
],
[
1.23,
2.130422,
4.017163
],
[
1.23,
0.710141,
2.008582
],
[
1.23,
0.710141,
6.025745
],
[
0,
-1.420282,
2.008582
]
] |
[
true,
true,
true
] |
Cu3Ni5
|
Cu3Ni5
|
A5B3
|
[
"Cu",
"Ni"
] |
[
0.375,
0.625
] |
[
29,
29,
29,
28,
28,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"CuNi-1487"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001034954951242038107616
|
10010349549512420381076166936490509280462495456353019347202352630714723460149083681763422364346594096627833471245903262541324911189537194095782901368658983
| 2025-04-16T16:55:35
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -43.087116
|
[] |
[] | null | null | null | null | null | 0.786901
| null | null | null |
CO_1156125383447521011581509
|
11561253834475210115815092103147593961809246852107572287945568246230215733262096342699160967044827192348174492691478176209065460547161851495810994077063937
|
2234664432708872129431826953638638309621336031397956740185322521482721610918262844338610813879938711068434422729777536178253110929663853346335416810329389
|
[
[
1.47,
1.47,
-1.47
],
[
4.41,
-1.47,
4.41
],
[
4.41,
-4.41,
-1.47
]
] |
[
[
0,
0,
0
],
[
2.94,
0,
0
],
[
5.88,
-2.94,
2.94
],
[
4.41,
-1.47,
1.47
],
[
4.41,
-1.47,
-1.47
],
[
5.88,
-2.94,
0
],
[
7.35,
-4.41,
1.47
]
] |
[
true,
true,
true
] |
Al3Fe4
|
Al3Fe4
|
A4B3
|
[
"Al",
"Fe"
] |
[
0.42857142857142855,
0.5714285714285714
] |
[
13,
13,
13,
26,
26,
26,
26
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"AlFe-870"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1001117955546975443958793
|
10011179555469754439587930413824029320019499599137695266893485134924617882437399833935915065085618638970867195621603734236322259098560373715469540175106214
| 2025-04-16T21:51:46
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -35.858797
|
[] |
[] | null | null | null | null | null | -0.153966
| null | null | null |
CO_3124203445257151057884348
|
3124203445257151057884348785656861527386141778403564433589510324962819594962058277718985601903143566950588638673503163020391980871208165823645671493645156
|
7598522426270559276827656306387554515778875443615225585712074700336448012456397854216108285533495253556737757182217237298847372059836283065912317613353749
|
[
[
2.65,
0,
0
],
[
-1.325,
2.294967,
4.327432
],
[
0,
-4.589935,
4.327432
]
] |
[
[
0,
0,
0
],
[
0,
0,
4.327432
],
[
0,
-1.529978,
2.163716
],
[
1.325,
-2.294967,
4.327432
],
[
1.325,
0.764989,
2.163716
],
[
0,
-1.529978,
6.491148
]
] |
[
true,
true,
true
] |
Al3Fe3
|
AlFe
|
AB
|
[
"Al",
"Fe"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
26,
26,
26
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"AlFe-1298"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1001156839339421677496643
|
1001156839339421677496643866659423710562432044247298089255987646146607865385537881954242464187145165887432574110089535551649639796831660349709497484126195
| 2025-04-16T15:42:26
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -36.604156
|
[] |
[] | null | null | null | null | null | 2.695813
| null | null | null |
CO_4065941508579489724273114
|
4065941508579489724273114246599227985457639599524724876167473432233564944533129140735727496780624455356007341143606092546826392592880716898875006753152302
|
4427218923432199709248653705437848482086834518344127474617833055578912084247733602667483461347352029047969979106866917923153832442779728425846899652924780
|
[
[
1.75,
1.75,
0
],
[
-5.25,
7,
1.75
],
[
0,
0,
3.5
]
] |
[
[
0,
0,
0
],
[
0,
1.75,
1.75
],
[
-1.75,
3.5,
1.75
],
[
-3.5,
5.25,
1.75
],
[
0,
3.5,
3.5
],
[
-1.75,
5.25,
3.5
],
[
-3.5,
7,
3.5
]
] |
[
true,
true,
true
] |
Cu4Fe3
|
Cu4Fe3
|
A4B3
|
[
"Cu",
"Fe"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
29,
29,
29,
29,
26,
26,
26
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"CuFe-187"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1001162012734902266249388
|
10011620127349022662493880990452186308298678938587566633736161260624141284500537473309090636863023207481659203975038978667500100472800472190955972502012393
| 2025-04-16T20:50:01
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -49.861158
|
[] |
[] | null | null | null | null | null | 1.696663
| null | null | null |
CO_3791593410190992732383238
|
3791593410190992732383238569931308168937078505516861662849980556636356873294866337254928221643604261944687890463203979175814006247060754137832620380611590
|
2117902547566362592332920039123122427798836752373292305990718688713575523687864741825036791514508945199229618033099936989720253118292063432251605587638552
|
[
[
1.355,
1.355,
-1.355
],
[
2.71,
0,
2.71
],
[
4.065,
-6.775,
-4.065
]
] |
[
[
0,
0,
0
],
[
2.71,
0,
0
],
[
1.355,
-1.355,
-1.355
],
[
4.065,
-1.355,
-1.355
],
[
2.71,
-2.71,
-2.71
],
[
4.065,
-4.065,
-4.065
],
[
4.065,
-4.065,
-1.355
],
[
5.42,
-5.42,
-2.71
]
] |
[
true,
true,
true
] |
Co6Ni2
|
Co3Ni
|
A3B
|
[
"Co",
"Ni"
] |
[
0.75,
0.25
] |
[
27,
27,
27,
27,
27,
27,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"CoNi-890"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001127170476766615804175
|
10011271704767666158041754683831041422496223669543653722487824341545835644409748156331031163135837447360666523129752291768698579240657436240321623393583860
| 2025-04-17T18:06:06
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -67.792496
|
[] |
[] | null | null | null | null | null | 0.499378
| null | null | null |
CO_1303640515054579483190545
|
13036405150545794831905454574418953522297061597836436116894711065565311735593245740489414132137174445448392144433795953187123861774166524916552003527823948
|
343404249661170817149406104332646680159572316577563454875457882402724849900758380526778900140229668321911104228408433298124380216361605138514617607670880
|
[
[
0,
0,
3.58
],
[
1.79,
3.58,
-1.79
],
[
-5.37,
3.58,
1.79
]
] |
[
[
0,
0,
0
],
[
0,
1.79,
1.79
],
[
0,
3.58,
0
],
[
-1.79,
3.58,
1.79
],
[
-1.79,
1.79,
3.58
],
[
-1.79,
5.37,
0
],
[
-3.58,
3.58,
3.58
],
[
-3.58,
5.37,
1.79
]
] |
[
true,
true,
true
] |
Fe4V4
|
FeV
|
AB
|
[
"Fe",
"V"
] |
[
0.5,
0.5
] |
[
26,
26,
26,
26,
23,
23,
23,
23
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"FeV-320"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1001291564891819428304916
|
10012915648918194283049168742573747161124637907968356248457903078537288339825107615259111470280435229286397897890069002161042802893112377070257148881046988
| 2025-04-16T18:29:46
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -30.968897
|
[] |
[] | null | null | null | null | null | 0.294282
| null | null | null |
CO_3676123004472722889684758
|
3676123004472722889684758139026158265362155965158023363355956454424519748348988659929302010027105685372641084621368384656941769982743831803941239681773910
|
140739034322713107891878399109053766885161562850072668572680377540765980139903108671667251136026274783451839780776034363601566414352513135760856185328063
|
[
[
-2.8,
2.8,
2.8
],
[
2.8,
-2.8,
2.8
],
[
2.8,
2.8,
2.8
]
] |
[
[
0,
0,
0
],
[
1.4,
-1.4,
1.4
],
[
-1.4,
1.4,
1.4
],
[
0,
0,
2.8
],
[
1.4,
1.4,
4.2
],
[
0,
2.8,
2.8
],
[
2.8,
0,
2.8
],
[
1.4,
1.4,
1.4
]
] |
[
true,
true,
true
] |
Cu7Ni
|
Cu7Ni
|
A7B
|
[
"Cu",
"Ni"
] |
[
0.875,
0.125
] |
[
29,
29,
29,
29,
29,
29,
29,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"CuNi-1255"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001359509595094375569559
|
10013595095950943755695597707004784629562230207218663647654849348740154716018676047222825102982797070378210666834065581357618762984237633060890289430055473
| 2025-04-16T21:29:37
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -35.652687
|
[] |
[] | null | null | null | null | null | -1.068743
| null | null | null |
CO_6615204323365704320544958
|
6615204323365704320544958392596609013343049425903075863090579641704721290600437811519525233442949611936543399085354504548924515238178665404916881339760343
|
3870999876946588605159843605945880292821591752137742106600126202580151318049814137054629098153602922092507322942555383997433652581991010271271007033778587
|
[
[
3.23,
-3.23,
0
],
[
-3.23,
-3.23,
3.23
],
[
-3.23,
0,
-3.23
]
] |
[
[
0,
0,
0
],
[
-1.615,
-1.615,
-1.615
],
[
0,
-3.23,
0
],
[
-1.615,
-1.615,
1.615
],
[
-3.23,
-3.23,
0
],
[
-1.615,
-4.845,
1.615
]
] |
[
true,
true,
true
] |
Al3Ti3
|
AlTi
|
AB
|
[
"Al",
"Ti"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
22,
22,
22
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"AlTi-726"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1001390416175375624547187
|
10013904161753756245471871194613353866374409523665308146387039311511369784594299985666917721352629502899590157566132401663159567657626541713781443156051207
| 2025-04-16T21:30:02
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -69.614227
|
[] |
[] | null | null | null | null | null | 1.551089
| null | null | null |
CO_1966523665487211157691561
|
1966523665487211157691561620609485402191960896436867467021965555033648267823494750807358872719588177364107996147133270157197100361870843492859655738809244
|
9325003664085274535901916808239816492720489754405022378686660744619505994710060815909406615633321556791963565846993348923056292548741057098850497036244099
|
[
[
1.995,
3.99,
1.995
],
[
-3.99,
3.99,
0
],
[
-1.995,
-1.995,
3.99
]
] |
[
[
0,
0,
0
],
[
0,
1.995,
1.995
],
[
-1.995,
0,
1.995
],
[
-1.995,
1.995,
3.99
],
[
-1.995,
1.995,
0
],
[
-3.99,
1.995,
1.995
],
[
-1.995,
3.99,
1.995
],
[
-3.99,
3.99,
3.99
]
] |
[
true,
true,
true
] |
Nb6Ni2
|
Nb3Ni
|
A3B
|
[
"Nb",
"Ni"
] |
[
0.75,
0.25
] |
[
41,
41,
41,
41,
41,
41,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"NbNi-265"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001337350378181553084074
|
10013373503781815530840743783353179836870468221262611484450134376444860476963454584794436544357319835618230935976157013981797349182259498562669364868967591
| 2025-04-16T17:50:51
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -30.5999
|
[] |
[] | null | null | null | null | null | 0.321895
| null | null | null |
CO_5540412886106454719594384
|
5540412886106454719594384421687298341242177886091721242643196009523027319680096199192632466660437287609349085748577576465964459136635944335282393926913463
|
10358711335353039436369215278765985387287957738618505972070637401340856663007886908032449482007508654776917185866658732848212405239179701053044897762307497
|
[
[
2.78,
0,
0
],
[
0,
0,
2.78
],
[
1.39,
-9.73,
1.39
]
] |
[
[
0,
0,
0
],
[
1.39,
-1.39,
1.39
],
[
1.39,
-4.17,
1.39
],
[
1.39,
-6.95,
1.39
],
[
2.78,
-2.78,
2.78
],
[
2.78,
-5.56,
2.78
],
[
2.78,
-8.34,
2.78
]
] |
[
true,
true,
true
] |
Cu4Ni3
|
Cu4Ni3
|
A4B3
|
[
"Cu",
"Ni"
] |
[
0.5714285714285714,
0.42857142857142855
] |
[
29,
29,
29,
29,
28,
28,
28
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"CuNi-819"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001430966007557670547559
|
10014309660075576705475597247952360567966000714678864468242490347958214403307336260642801847539179854489262957016202942349751960405851650070467922733601364
| 2025-04-17T17:56:16
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -47.412426
|
[] |
[] | null | null | null | null | null | -1.300501
| null | null | null |
CO_9475714037366267443700355
|
9475714037366267443700355469047105004274933526080435017150702925633650207534112553466721906382754865399145801696767695708998621322875232378609159049025286
|
3946311012927948567895059342758046535840732173625817425678460097308780893667549431630800514814564022150990796577948267835378984693612596905429135253257996
|
[
[
0,
0,
4.70302
],
[
4.32,
2.494153,
0
],
[
-2.88,
4.988306,
0
]
] |
[
[
0,
0,
0
],
[
0,
4.988306,
0
],
[
1.44,
0.831384,
2.35151
],
[
1.44,
5.819691,
2.35151
],
[
1.44,
2.494153,
0
],
[
-1.44,
2.494153,
0
],
[
2.88,
3.325538,
2.35151
],
[
0,
3.325538,
2.35151
]
] |
[
true,
true,
true
] |
Al4Ti4
|
AlTi
|
AB
|
[
"Al",
"Ti"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
13,
22,
22,
22,
22
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlTi-1529"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001500767182036546242112
|
1001500767182036546242112149871975523180586665466058516373722765055242809245435102212174399934118827496107474358665858011588103237228773413040143692858245
| 2025-04-16T16:46:49
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -47.190844
|
[] |
[] | null | null | null | null | null | 0.093914
| null | null | null |
CO_2350309364987461959546612
|
2350309364987461959546612052616336825006412200162443176439054954294405000315599678612118189761822477893409479012109864082536395574379637530034420257618082
|
9753612622159565904158698230307263433986471933247449888258230319796154448412975982242664885838938171054935467048988504164769975370646991347388159997602002
|
[
[
1.715,
1.715,
0
],
[
-3.43,
1.715,
1.715
],
[
3.43,
-3.43,
6.86
]
] |
[
[
0,
0,
0
],
[
0,
1.715,
1.715
],
[
1.715,
0,
1.715
],
[
0,
0,
3.43
],
[
1.715,
-1.715,
3.43
],
[
1.715,
0,
5.145
],
[
3.43,
-1.715,
5.145
],
[
1.715,
-1.715,
6.86
]
] |
[
true,
true,
true
] |
Co3Ni5
|
Co3Ni5
|
A5B3
|
[
"Co",
"Ni"
] |
[
0.375,
0.625
] |
[
27,
27,
27,
28,
28,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"CoNi-334"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001645370644781682596736
|
10016453706447816825967366253447058020448546663002556521413067198753842887093438530520320425778991794081521955575269571254677130451690033782283283702283809
| 2025-04-16T17:47:31
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -39.95347
|
[] |
[] | null | null | null | null | null | -3.517928
| null | null | null |
CO_1191565384355004033336697
|
11915653843550040333366975454909475943383552389283514182110644018957071231381577784426513749361806173661037119989119828773027535820652994648021272043518135
|
8525810159280225797216517923472819917718243398199512820847902599842898059939988426033663005051669124244664248400915930657736323489394853142087908363665486
|
[
[
1.87,
3.74,
1.87
],
[
-3.74,
3.74,
0
],
[
-1.87,
-1.87,
3.74
]
] |
[
[
0,
0,
0
],
[
0,
1.87,
1.87
],
[
-1.87,
0,
1.87
],
[
-1.87,
3.74,
1.87
],
[
-1.87,
1.87,
3.74
],
[
-1.87,
1.87,
0
],
[
-3.74,
1.87,
1.87
],
[
-3.74,
3.74,
3.74
]
] |
[
true,
true,
true
] |
Al4Ni4
|
AlNi
|
AB
|
[
"Al",
"Ni"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
13,
28,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNi-329"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000292276290094903149240
|
10002922762900949031492405959568205425210798826081348932562496789253625906054600154827000657718252255703790181465179725233877003958333424271655908237718781
| 2025-04-16T17:31:41
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -18.026544
|
[] |
[] | null | null | null | null | null | 0.529881
| null | null | null |
CO_7791116392486939278298323
|
7791116392486939278298323589898113668978869242509400072238627325836973042715841970494263397264897848272446138403163601184553938881875523099515126335297836
|
30515197329978246576992857608306339126367228767611427945291533208708627061483543340293530443191008227376702886177059337062314466635965858836596374032269
|
[
[
-3.37,
0,
-3.37
],
[
1.685,
-5.055,
-1.685
],
[
-3.37,
-3.37,
3.37
]
] |
[
[
0,
0,
0
],
[
-1.685,
-1.685,
-1.685
],
[
0,
-3.37,
0
],
[
-1.685,
-5.055,
-1.685
],
[
-1.685,
-1.685,
1.685
],
[
-3.37,
-3.37,
0
],
[
-1.685,
-5.055,
1.685
],
[
-3.37,
-6.74,
0
]
] |
[
true,
true,
true
] |
Al3Mg5
|
Al3Mg5
|
A5B3
|
[
"Al",
"Mg"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
12,
12,
12,
12,
12
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlMg-968"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000165460629555995147218
|
10001654606295559951472183386393253415171548883797220987172077103958173909284936456577775184314469880512019419304268201877171621891231456586878405661956290
| 2025-04-16T18:42:23
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -40.332841
|
[] |
[] | null | null | null | null | null | 2.665231
| null | null | null |
CO_1130821196563430655318070
|
11308211965634306553180700911134369470306861893618919683655301313677428460351448468266963734820050123481004772937198177428341285732584626253544945590154231
|
11917477640265283895503282716916135362124861230122694833316258388754509891920322827893901473948341358973031073632949626369371364748716260218107607444635620
|
[
[
2.78,
0,
0
],
[
-1.39,
-1.39,
4.17
],
[
1.39,
-6.95,
-1.39
]
] |
[
[
0,
0,
0
],
[
1.39,
-1.39,
1.39
],
[
0,
-2.78,
2.78
],
[
2.78,
-2.78,
0
],
[
0,
-5.56,
2.78
],
[
1.39,
-4.17,
1.39
],
[
2.78,
-5.56,
0
],
[
1.39,
-6.95,
1.39
]
] |
[
true,
true,
true
] |
Cu5Fe3
|
Cu5Fe3
|
A5B3
|
[
"Cu",
"Fe"
] |
[
0.625,
0.375
] |
[
29,
29,
29,
29,
29,
26,
26,
26
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"CuFe-916"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000329273755825153458623
|
10003292737558251534586237339728363898266852507318967326643347570975649414115855001530907207751252537833378653131071094810537481801353384820541986225768066
| 2025-04-16T18:27:25
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -68.250535
|
[] |
[] | null | null | null | null | null | 1.510531
| null | null | null |
CO_3922741001770048647752108
|
3922741001770048647752108193050065425381364207559466605322457913042487575700534755452650369014788908394752286746308657418009917887522119764607931023611257
|
1319648802512488927036370051970697468900814332289646045142714338291102550102223433169431231644826178512463371529544875514802810775896334165921968247522769
|
[
[
1.82,
1.82,
0
],
[
-3.64,
3.64,
0
],
[
0,
0,
7.28
]
] |
[
[
0,
0,
0
],
[
0,
1.82,
1.82
],
[
-1.82,
1.82,
3.64
],
[
-1.82,
3.64,
5.46
],
[
0,
0,
3.64
],
[
0,
1.82,
5.46
],
[
-1.82,
1.82,
0
],
[
-1.82,
3.64,
1.82
]
] |
[
true,
true,
true
] |
Fe2V6
|
FeV3
|
A3B
|
[
"Fe",
"V"
] |
[
0.25,
0.75
] |
[
26,
26,
23,
23,
23,
23,
23,
23
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"FeV-584"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000473489998186636733024
|
10004734899981866367330248228990882151897091333232802578691730714979931489718982690127974274002464351368301077370307983225035931115950817731195216479722695
| 2025-04-16T22:04:30
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -58.26928
|
[] |
[] | null | null | null | null | null | 0.384217
| null | null | null |
CO_3207502192587969587641005
|
3207502192587969587641005272514583736172570342269514824304872789312842146009387152627752771979904184670959558180460562823219398145833515612050988644882235
|
11551121873405512936654784162939135579067792760593877382459329190127313054291637093880850810569796075505712669158191837773039667669636760257293435615731718
|
[
[
1.76,
1.76,
0
],
[
-3.52,
3.52,
-3.52
],
[
-1.76,
0,
5.28
]
] |
[
[
0,
0,
0
],
[
0,
1.76,
1.76
],
[
-1.76,
1.76,
3.52
],
[
-1.76,
1.76,
0
],
[
-1.76,
3.52,
-1.76
],
[
-1.76,
3.52,
1.76
],
[
-3.52,
3.52,
0
]
] |
[
true,
true,
true
] |
Fe5V2
|
Fe5V2
|
A5B2
|
[
"Fe",
"V"
] |
[
0.7142857142857143,
0.2857142857142857
] |
[
26,
26,
26,
26,
26,
23,
23
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"FeV-152"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1000463889629987659824405
|
10004638896299876598244052111986200035230600882768431815083485610933833434368885353155651866258968347668538316346331116841802474451594269951047525961666246
| 2025-04-16T21:23:51
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -44.877311
|
[] |
[] | null | null | null | null | null | 0.983092
| null | null | null |
CO_1359436083823498250697693
|
1359436083823498250697693955598895584951822176456698817984039941297078721404119095413494831934447606162893118470573539657198267664022353115692286724910963
|
11364739575767106695360901194169552476411687920303770200974011960098037681373552496553396744460930666903560742658015734862292323360593684209287121819864380
|
[
[
2.72,
0,
0
],
[
0,
-2.72,
5.44
],
[
0,
-5.44,
0
]
] |
[
[
0,
0,
0
],
[
1.36,
-1.36,
1.36
],
[
0,
-2.72,
2.72
],
[
1.36,
-4.08,
4.08
],
[
0,
-2.72,
0
],
[
1.36,
-4.08,
1.36
],
[
0,
-5.44,
2.72
],
[
1.36,
-6.8,
4.08
]
] |
[
true,
true,
true
] |
Co2Ni6
|
CoNi3
|
A3B
|
[
"Co",
"Ni"
] |
[
0.25,
0.75
] |
[
27,
27,
28,
28,
28,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"CoNi-1137"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1000453122179257951780205
|
10004531221792579517802054203199962204946472693609387958646169031470520714350340047653103736927029478130956413944739610889779362313908813297677463777627829
| 2025-04-16T17:07:03
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -48.563234
|
[] |
[] | null | null | null | null | null | 1.186481
| null | null | null |
CO_7404992779054526157879194
|
7404992779054526157879194874283452926458983452509085409261086431246640796298255839288973780585042700295322908639847216598438957040552688672547101915050293
|
8570181733715674562078329134937981601514883494576546887465787850462335264677552490466982638208464690177700993174288939041922612533565064319776614388081347
|
[
[
2.77,
0,
0
],
[
0,
-5.54,
2.77
],
[
0,
-2.77,
-2.77
]
] |
[
[
0,
0,
0
],
[
1.385,
-4.155,
-1.385
],
[
0,
-5.54,
0
],
[
1.385,
-1.385,
-1.385
],
[
0,
-2.77,
0
],
[
1.385,
-4.155,
1.385
]
] |
[
true,
true,
true
] |
Fe5V
|
Fe5V
|
A5B
|
[
"Fe",
"V"
] |
[
0.8333333333333334,
0.16666666666666666
] |
[
26,
26,
26,
26,
26,
23
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"FeV-694"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000401044519422323371478
|
10004010445194223233714782146914940397577496814360432093978006117180534516311575524972529798396768312216093479721863185660564180869163148982175028115395112
| 2025-04-16T18:55:36
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -58.223363
|
[] |
[] | null | null | null | null | null | 3.557412
| null | null | null |
CO_9609881227176815518688557
|
9609881227176815518688557034550174448023647395908544180997721286800013486447695276017911086124238541608210958216239155814456770773947628067629419389688685
|
1327808884878622126159693843340412729937547063500614767549841306534205353705072214724213304680791172397884336836561464893332562911111228681488519698969188
|
[
[
1.905,
1.905,
0
],
[
-9.525,
9.525,
11.43
],
[
0,
-1.905,
1.905
]
] |
[
[
0,
0,
0
],
[
0,
1.905,
1.905
],
[
-1.905,
1.905,
3.81
],
[
-3.81,
5.715,
5.715
],
[
-1.905,
3.81,
5.715
],
[
-5.715,
5.715,
7.62
],
[
-5.715,
7.62,
9.525
],
[
-7.62,
7.62,
11.43
]
] |
[
true,
true,
true
] |
Nb4Ni4
|
NbNi
|
AB
|
[
"Nb",
"Ni"
] |
[
0.5,
0.5
] |
[
41,
41,
41,
41,
28,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"NbNi-314"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000566904395199935369608
|
1000566904395199935369608257017674540974371503430126813339358880049171115228325461396784161975505878807644170295902562979215225888847515185926641594380339
| 2025-04-16T21:57:13
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -52.669283
|
[] |
[] | null | null | null | null | null | 0.07826
| null | null | null |
CO_5067007594067934618025669
|
5067007594067934618025669103228262359879350452426806748633532820487510114759573021903294539972065517320618090710131664213033712571188531484575773412681189
|
4467880159107546964617497703629745648012980435027981471356348354691283341444042492645186390050265967790820725653349273845239452983305058596966575472897351
|
[
[
1.765,
3.53,
1.765
],
[
-3.53,
1.765,
-1.765
],
[
-1.765,
-1.765,
3.53
]
] |
[
[
0,
0,
0
],
[
0,
1.765,
1.765
],
[
-1.765,
0,
1.765
],
[
-1.765,
1.765,
3.53
],
[
-1.765,
1.765,
0
],
[
-1.765,
3.53,
1.765
],
[
-3.53,
1.765,
1.765
]
] |
[
true,
true,
true
] |
AlFe6
|
AlFe6
|
A6B
|
[
"Al",
"Fe"
] |
[
0.14285714285714285,
0.8571428571428571
] |
[
13,
26,
26,
26,
26,
26,
26
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"AlFe-241"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1000571922222605731520927
|
10005719222226057315209271912548029064242497887509549427087677370230366331136446088721692607813811343078941622177703205715911831967561844419091211693300776
| 2025-04-16T16:07:30
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -42.350981
|
[] |
[] | null | null | null | null | null | 0.818697
| null | null | null |
CO_7161146226567669544347120
|
7161146226567669544347120872555529710795043521910887677440932627640655052894513636261788477350383066513935498465946696311437380907020869023214254558383746
|
4221291405831970818398721456518157232011161442945455092579025155046847388325179658443869181700921697563334146957600198496030896951880760742928690877178832
|
[
[
1.91,
1.91,
0
],
[
-5.73,
5.73,
3.82
],
[
1.91,
-1.91,
3.82
]
] |
[
[
0,
0,
0
],
[
0,
1.91,
1.91
],
[
-1.91,
1.91,
3.82
],
[
1.91,
0,
1.91
],
[
0,
0,
3.82
],
[
-1.91,
3.82,
5.73
],
[
-1.91,
3.82,
1.91
],
[
-3.82,
3.82,
3.82
]
] |
[
true,
true,
true
] |
Al5Fe3
|
Al5Fe3
|
A5B3
|
[
"Al",
"Fe"
] |
[
0.625,
0.375
] |
[
13,
13,
13,
13,
13,
26,
26,
26
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlFe-528"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1000651573702886018477547
|
10006515737028860184775470076657134374455886022060826997519625481115967428561313558384712979017702240700655322011262874424141750588901539700509416771360611
| 2025-04-16T22:03:29
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -33.722533
|
[] |
[] | null | null | null | null | null | 0.573619
| null | null | null |
CO_4746759490434040488062772
|
4746759490434040488062772031294806667780575214994401186197880881513694623908607255573152108848141099354658920471379062512392932499061003771719615742490089
|
9416313994011096830387072208331866706746208016680538259244289853861266796131495170208775854792047495052482620660024049504447733240365433500583760077227276
|
[
[
3.15,
0,
0
],
[
0,
0,
6.3
],
[
0,
-6.3,
0
]
] |
[
[
0,
0,
0
],
[
1.575,
-1.575,
1.575
],
[
0,
-3.15,
3.15
],
[
1.575,
-4.725,
4.725
],
[
0,
0,
3.15
],
[
1.575,
-1.575,
4.725
],
[
0,
-3.15,
0
],
[
1.575,
-4.725,
1.575
]
] |
[
true,
true,
true
] |
Al7Fe
|
Al7Fe
|
A7B
|
[
"Al",
"Fe"
] |
[
0.875,
0.125
] |
[
13,
13,
13,
13,
13,
13,
13,
26
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlFe-1224"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1000648338394737559337615
|
10006483383947375593376154046616346876621744124368590976153583693365145945904429679320086146862826288277410756189054705034825352296679285380765677410046909
| 2025-04-16T17:44:53
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -53.799083
|
[] |
[] | null | null | null | null | null | -1.402848
| null | null | null |
CO_1252868320731290572426520
|
12528683207312905724265201511148510502524131272163863561271453197393326125263172355946337804121602808985750150316715598876208117212977933942629632665148886
|
7156699493710332705915822460100745560780793704165160788711732334439906771632739076464857898221749578932904256540278242700512075201373815378837509737448909
|
[
[
-3.84,
2.217025,
0
],
[
-2.56,
-4.43405,
0
],
[
-1.28,
2.217025,
4.180463
]
] |
[
[
0,
0,
0
],
[
-3.84,
0.739008,
2.090231
],
[
-2.56,
0,
0
],
[
-1.28,
-2.217025,
0
],
[
-3.84,
-2.217025,
0
],
[
-5.12,
-1.478017,
2.090231
],
[
-1.28,
0.739008,
2.090231
],
[
-2.56,
-1.478017,
2.090231
]
] |
[
true,
true,
true
] |
Nb2Ni6
|
NbNi3
|
A3B
|
[
"Nb",
"Ni"
] |
[
0.25,
0.75
] |
[
41,
41,
28,
28,
28,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"NbNi-1468"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1000662357537858809162968
|
10006623575378588091629685533175585000044413145730290542456238898424655458556829296900505002476448858634113378249895530297736723793797445521909435223837462
| 2025-04-16T21:29:37
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -47.388424
|
[] |
[] | null | null | null | null | null | 1.320688
| null | null | null |
CO_7397189056862639303324893
|
7397189056862639303324893122484237365637235862081907277104164206037324229382177119432120459061251103253676075562411774918470976850900075518115867484625901
|
6329172873422189238769065322375839737043206581916400330846686834666552782911187648539831879411059058770892345678904633918231851337203618668321072013024946
|
[
[
-2.72,
0,
2.72
],
[
0,
-2.72,
-2.72
],
[
2.72,
-5.44,
2.72
]
] |
[
[
0,
0,
0
],
[
-1.36,
-4.08,
1.36
],
[
-1.36,
-1.36,
1.36
],
[
0,
-2.72,
0
],
[
0,
-5.44,
2.72
],
[
0,
-2.72,
2.72
],
[
1.36,
-6.8,
1.36
],
[
1.36,
-4.08,
1.36
]
] |
[
true,
true,
true
] |
Co4Ni4
|
CoNi
|
AB
|
[
"Co",
"Ni"
] |
[
0.5,
0.5
] |
[
27,
27,
27,
27,
28,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"CoNi-999"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_1000752330434226313052753
|
10007523304342263130527533834292393172366139969266454972197430296439510720973868650800942289070530872163320470310530677857704103956059016392749456995313557
| 2025-04-16T15:44:35
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -17.451352
|
[] |
[] | null | null | null | null | null | 0.102388
| null | null | null |
CO_7979165459724006785640715
|
7979165459724006785640715244469436593646015279662975479801601409034258526451569574324378439263758711663871928892207080265507806271233078450205122909628260
|
1578980310752160185478572057241926971232031154321244996725620173102405835701124842632864888316721423922535879600162446654648409275396335232650306388001920
|
[
[
1.715,
1.715,
0
],
[
-1.715,
1.715,
0
],
[
0,
1.715,
5.145
]
] |
[
[
0,
0,
0
],
[
0,
1.715,
1.715
],
[
0,
3.43,
3.43
]
] |
[
true,
true,
true
] |
CoNi2
|
CoNi2
|
A2B
|
[
"Co",
"Ni"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
27,
28,
28
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"CoNi-10"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000769652172961648367245
|
10007696521729616483672450662137192046584627734045612695222546830914888346766546764266640051257759665123692764654413417094501442615981901567185601787381905
| 2025-04-16T17:21:07
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -67.286325
|
[] |
[] | null | null | null | null | null | 1.005549
| null | null | null |
CO_9007223901812272404255303
|
9007223901812272404255303687572719887654036649444819584513637227319401696691784466719564585286678952263214415201567856347663470993710854385829384679033279
|
12383754558619075278789821899462244067433178220417840861675073524821714074844338613341889950292875346181616236820108281142110782641829232665876890362779229
|
[
[
1.79,
1.79,
0
],
[
-7.16,
7.16,
0
],
[
0,
0,
3.58
]
] |
[
[
0,
0,
0
],
[
0,
1.79,
1.79
],
[
-1.79,
1.79,
0
],
[
-3.58,
3.58,
0
],
[
-1.79,
3.58,
1.79
],
[
-3.58,
5.37,
1.79
],
[
-5.37,
5.37,
0
],
[
-5.37,
7.16,
1.79
]
] |
[
true,
true,
true
] |
Fe4V4
|
FeV
|
AB
|
[
"Fe",
"V"
] |
[
0.5,
0.5
] |
[
26,
26,
26,
26,
23,
23,
23,
23
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"FeV-315"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_4922159996430765061339403
|
4922159996430765061339403068161266168398174686788998175810345602529800053316420033759371959791182372343533477470541627534900758718646017346308649373582908
| 2025-04-16T20:22:20
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -47.075073
|
[] |
[] | null | null | null | null | null | 0.209685
| null | null | null |
CO_3374218039851121188840207
|
3374218039851121188840207954528554492537778403966969727230510790613730369793826842154364675223640666079476855233726932669674936339119396845057101041845702
|
5859473354445167486834171602675461253785884897584341648229766870521605595331852979686833438413579888670583504984010044054569139732469465595316633819448632
|
[
[
1.715,
1.715,
0
],
[
-1.715,
1.715,
-3.43
],
[
-3.43,
5.145,
5.145
]
] |
[
[
0,
0,
0
],
[
-1.715,
3.43,
-1.715
],
[
-1.715,
5.145,
0
],
[
-3.43,
5.145,
1.715
],
[
0,
1.715,
-1.715
],
[
0,
3.43,
0
],
[
-1.715,
3.43,
1.715
],
[
-1.715,
5.145,
3.43
]
] |
[
true,
true,
true
] |
Co3Ni5
|
Co3Ni5
|
A5B3
|
[
"Co",
"Ni"
] |
[
0.375,
0.625
] |
[
27,
27,
27,
28,
28,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"CoNi-333"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4922117309922878009951818
|
4922117309922878009951818610529210600512408591290971497565073662002966347751475232226613608908052116518809978207069555633648657646938978262241789088947421
| 2025-04-16T21:38:17
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -58.514679
|
[] |
[] | null | null | null | null | null | -0.213353
| null | null | null |
CO_6388920502765950223512734
|
6388920502765950223512734352050261010524103011357582249538079134776481892546541696110659110777182488349663645733429101125895999656381969744637828799336983
|
11797683375366238404092923500282781354326063687583797757108936173584235068224794353932889255475973994301131088734847064303823136809642609428626318782639098
|
[
[
2.045,
2.045,
0
],
[
-10.225,
10.225,
12.27
],
[
0,
-2.045,
2.045
]
] |
[
[
0,
0,
0
],
[
0,
2.045,
2.045
],
[
-2.045,
2.045,
4.09
],
[
-2.045,
4.09,
6.135
],
[
-4.09,
6.135,
6.135
],
[
-6.135,
6.135,
8.18
],
[
-6.135,
8.18,
10.225
],
[
-8.18,
8.18,
12.27
]
] |
[
true,
true,
true
] |
AlTi7
|
AlTi7
|
A7B
|
[
"Al",
"Ti"
] |
[
0.125,
0.875
] |
[
13,
22,
22,
22,
22,
22,
22,
22
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlTi-426"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4922993169785307375646982
|
492299316978530737564698229796474859368813265575727623053945130217558327190768493239725268936138683057575216857287050344434586901143652017599885590505729
| 2025-04-16T18:34:55
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -46.278594
|
[] |
[] | null | null | null | null | null | 1.327847
| null | null | null |
CO_1203858217516779778442173
|
12038582175167797784421735521472479798627521533282465523988459128106215540566553659415732571827484186271844746032583532111314877227928205539915520722825526
|
3286064454991025067058498699178701396181535371655162336756137708649629794830488368931123924926224743154665787759369666642908547026762354700249390113460368
|
[
[
2.97,
0,
0
],
[
-1.485,
-1.485,
4.455
],
[
1.485,
-7.425,
-1.485
]
] |
[
[
0,
0,
0
],
[
1.485,
-1.485,
1.485
],
[
0,
-2.97,
2.97
],
[
2.97,
-2.97,
0
],
[
1.485,
-4.455,
1.485
],
[
0,
-5.94,
2.97
],
[
2.97,
-5.94,
0
],
[
1.485,
-7.425,
1.485
]
] |
[
true,
true,
true
] |
Al4Fe4
|
AlFe
|
AB
|
[
"Al",
"Fe"
] |
[
0.5,
0.5
] |
[
13,
13,
13,
13,
26,
26,
26,
26
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlFe-924"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4922206284422638178524092
|
4922206284422638178524092143168299903150929032594422640073380134590188581796838370312627294828863101538606632499398667400503992706229683162668296445234889
| 2025-04-16T18:45:26
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -51.930052
|
[] |
[] | null | null | null | null | null | -1.754993
| null | null | null |
CO_9083229623682546208192425
|
908322962368254620819242520120727421138141141046607664860917501407456871774917813646451450274271276459808290263719418279123312757349708159776124164302274
|
7518427772938201613417416269542276662898060861247853769189286590513499988046540015585504564750973941657562327461147404399006093057475425065566538061278157
|
[
[
2.88,
0,
0
],
[
0,
4.988306,
4.70302
],
[
0,
-4.988306,
4.70302
]
] |
[
[
0,
0,
0
],
[
0,
0,
4.70302
],
[
1.44,
-2.494153,
4.70302
],
[
1.44,
2.494153,
4.70302
],
[
1.44,
0.831384,
2.35151
],
[
1.44,
0.831384,
7.054531
],
[
0,
-1.662769,
7.054531
],
[
0,
-1.662769,
2.35151
]
] |
[
true,
true,
true
] |
Al3Ti5
|
Al3Ti5
|
A5B3
|
[
"Al",
"Ti"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
22,
22,
22,
22,
22
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlTi-1481"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4924241462058717756082494
|
4924241462058717756082494167413778485797510569250242174650771643095488572515118413322820630752883999889630782970099233138255787902915303046334537575686239
| 2025-04-16T16:50:09
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -32.637079
|
[] |
[] | null | null | null | null | null | 0.30446
| null | null | null |
CO_9087707572827801215174887
|
9087707572827801215174887951179200458222744937685020119939120422484540194815733003773775233197059243793315110720095697897535070500572729785837877114424701
|
12248921130809600210301800242085205157022644253943873662631141884732182480704746995693323836869251340556398296761705571531729362702811949449300598222589028
|
[
[
2.79,
0,
0
],
[
0,
0,
2.79
],
[
0,
-11.16,
0
]
] |
[
[
0,
0,
0
],
[
1.395,
-1.395,
1.395
],
[
0,
-2.79,
0
],
[
1.395,
-4.185,
1.395
],
[
0,
-5.58,
0
],
[
0,
-8.37,
0
],
[
1.395,
-6.975,
1.395
],
[
1.395,
-9.765,
1.395
]
] |
[
true,
true,
true
] |
Cu6Ni2
|
Cu3Ni
|
A3B
|
[
"Cu",
"Ni"
] |
[
0.75,
0.25
] |
[
29,
29,
29,
29,
29,
29,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"CuNi-891"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4924061413288935122787859
|
4924061413288935122787859834376204830951647204452896656489264526233305331329870309187858204698870549195063705519692182172376475273244480853721342362209510
| 2025-04-16T17:42:15
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -61.529804
|
[] |
[] | null | null | null | null | null | 0.250971
| null | null | null |
CO_1214498031287881892695389
|
1214498031287881892695389466108086233978637957844554925596129233137612229366800802313215163335340494075356759844683574800692644118643764902574121378358824
|
8361369459224560170849991017142025422424445348147381395564814818995304207569791019999087096564548674950837718479849147473976382478986071604863477283338140
|
[
[
-3.02,
0,
-3.02
],
[
1.51,
-4.53,
-1.51
],
[
-3.02,
-3.02,
3.02
]
] |
[
[
0,
0,
0
],
[
-1.51,
-1.51,
-1.51
],
[
-1.51,
-4.53,
-1.51
],
[
-3.02,
-3.02,
0
],
[
0,
-3.02,
0
],
[
-1.51,
-1.51,
1.51
],
[
-1.51,
-4.53,
1.51
],
[
-3.02,
-6.04,
0
]
] |
[
true,
true,
true
] |
Nb4Ni4
|
NbNi
|
AB
|
[
"Nb",
"Ni"
] |
[
0.5,
0.5
] |
[
41,
41,
41,
41,
28,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"NbNi-992"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_4924053197282246619717015
|
4924053197282246619717015445919136259399628832570379132678609375645177619162648360831717198985602871486208931664761088005919546170840245130016875794269482
| 2025-04-16T20:58:52
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -56.84198
|
[] |
[] | null | null | null | null | null | 0.246525
| null | null | null |
CO_3319012189747311282660372
|
3319012189747311282660372200004449031753097522863243313274421287015060304261034574917773163107623121997584460628775643731900553454011303709073698695409366
|
8170252759813198655639092802221797553186059929354185576730836195275089803355084063627544413252748276604471867864627161206685249150743867022774385354367162
|
[
[
2.95,
0,
0
],
[
0,
2.95,
2.95
],
[
0,
-5.9,
5.9
]
] |
[
[
0,
0,
0
],
[
1.475,
-1.475,
1.475
],
[
0,
-2.95,
2.95
],
[
1.475,
-4.425,
4.425
],
[
1.475,
1.475,
1.475
],
[
0,
0,
2.95
],
[
1.475,
-1.475,
4.425
],
[
0,
-2.95,
5.9
]
] |
[
true,
true,
true
] |
Nb3Ni5
|
Nb3Ni5
|
A5B3
|
[
"Nb",
"Ni"
] |
[
0.375,
0.625
] |
[
41,
41,
41,
28,
28,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"NbNi-1214"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_4924453161448348307908563
|
4924453161448348307908563328054835191620210377431058235110110421835794371956701566787336078184784125250257491965321184602019862251253161359893695351978887
| 2025-04-16T16:43:28
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -44.410788
|
[] |
[] | null | null | null | null | null | 0.167568
| null | null | null |
CO_1443639951031923324218839
|
1443639951031923324218839983372270826351637921207346711940433413053734518437820559375961968834523089683173245301172016753527635070761036933375664360438974
|
9148564062895663468355425476987647669251767157247235375721034046167403106980960389415920240149820355094641228818794420493211255376962027718232435041021907
|
[
[
1.775,
1.775,
0
],
[
-3.55,
1.775,
1.775
],
[
3.55,
-1.775,
5.325
]
] |
[
[
0,
0,
0
],
[
0,
1.775,
1.775
],
[
1.775,
0,
1.775
],
[
0,
0,
3.55
],
[
3.55,
0,
3.55
],
[
1.775,
0,
5.325
]
] |
[
true,
true,
true
] |
AlFe5
|
AlFe5
|
A5B
|
[
"Al",
"Fe"
] |
[
0.16666666666666666,
0.8333333333333334
] |
[
13,
26,
26,
26,
26,
26
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"AlFe-132"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_4921268340723114052616300
|
492126834072311405261630071929840048749765112961197407237379086402099805769793837321299446387432929181770373702655708789108489199936269789322597046317477
| 2025-04-16T21:37:17
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -24.780544
|
[] |
[] | null | null | null | null | null | 1.572193
| null | null | null |
CO_5251537952558985886513980
|
5251537952558985886513980099575984175059014662082849799070739948884654152692098167318178593729093435686864208393403885161586762644097727842945482274375166
|
8047313980282588829233532765762048920025176110842543600967937652869649116370692221257279836071991536795547787683164922600056731565269233432133443083983164
|
[
[
1.475,
1.475,
-1.475
],
[
-1.475,
4.425,
1.475
],
[
5.9,
0,
5.9
]
] |
[
[
0,
0,
0
],
[
1.475,
4.425,
1.475
],
[
2.95,
2.95,
2.95
],
[
4.425,
1.475,
4.425
],
[
0,
2.95,
0
],
[
1.475,
1.475,
1.475
],
[
2.95,
0,
2.95
],
[
4.425,
4.425,
4.425
]
] |
[
true,
true,
true
] |
Ag3Cu5
|
Ag3Cu5
|
A5B3
|
[
"Ag",
"Cu"
] |
[
0.375,
0.625
] |
[
47,
47,
47,
29,
29,
29,
29,
29
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AgCu-1182"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4921687811153135017623277
|
4921687811153135017623277192379141019852534182640363722463773522323111715271722009654914869932739166644468195253265926422531164467775066403254997355332087
| 2025-04-16T15:44:29
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -27.208846
|
[] |
[] | null | null | null | null | null | -1.526228
| null | null | null |
CO_1832612877276892578007998
|
1832612877276892578007998797512725370560927154734100794506847407961853072876181805173764798318672104892145275872345381787371142500939039193600659071459396
|
1694161603630336990614533593089752567359558640721836118779855921798402168799868567860896405354887217764150880997453017972109908241996932671300014276211897
|
[
[
1.92,
1.92,
0
],
[
-3.84,
3.84,
0
],
[
0,
1.92,
5.76
]
] |
[
[
0,
0,
0
],
[
0,
1.92,
1.92
],
[
0,
3.84,
3.84
],
[
-1.92,
3.84,
1.92
],
[
-1.92,
1.92,
0
],
[
-1.92,
5.76,
3.84
]
] |
[
true,
true,
true
] |
Al4Ni2
|
Al2Ni
|
A2B
|
[
"Al",
"Ni"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
13,
13,
13,
13,
28,
28
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNi-80"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4925510654584999021550927
|
4925510654584999021550927777303342298575926801603436893908220017836111928291207565123033985864759267134269560827820682970275079460286741179426545910118529
| 2025-04-16T20:48:21
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -22.694593
|
[] |
[] | null | null | null | null | null | 1.037403
| null | null | null |
CO_5987532838229877734476892
|
5987532838229877734476892132986887132653500259780417151409016849232594010838526372301974369897700924301381961528398525074341778778228461192011562651151512
|
5547300418373084864178962828081155764154891833646408063316296509546205059940548374743264604099817448732360477043547640215161556497116999912290180078856617
|
[
[
2.92,
0,
0
],
[
0,
0,
2.92
],
[
1.46,
-10.22,
1.46
]
] |
[
[
0,
0,
0
],
[
1.46,
-4.38,
1.46
],
[
1.46,
-1.46,
1.46
],
[
2.92,
-2.92,
2.92
],
[
2.92,
-5.84,
2.92
],
[
1.46,
-7.3,
1.46
],
[
2.92,
-8.76,
2.92
]
] |
[
true,
true,
true
] |
Ag2Cu5
|
Ag2Cu5
|
A5B2
|
[
"Ag",
"Cu"
] |
[
0.2857142857142857,
0.7142857142857143
] |
[
47,
47,
29,
29,
29,
29,
29
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"AgCu-855"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4929463514680389891925386
|
4929463514680389891925386424597261810005465260118835430324263589834773939572547972189761548799992740386355930343799068233358287400497737110371317025334862
| 2025-04-16T21:13:01
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -47.397886
|
[] |
[] | null | null | null | null | null | -0.955251
| null | null | null |
CO_8480848682542034022196871
|
8480848682542034022196871542830462336624172387155205568640113717890991260405907852108848789540200063909505034318917013424493450947295614838105814293908595
|
3995182192747581560408459599806097729953947268506267001959552435301615067429101951119836751290312968218835189224897895201217846451166801583898582981688616
|
[
[
2.04,
2.04,
0
],
[
-4.08,
2.04,
-2.04
],
[
-2.04,
2.04,
8.16
]
] |
[
[
0,
0,
0
],
[
-2.04,
4.08,
6.12
],
[
0,
2.04,
2.04
],
[
-2.04,
2.04,
4.08
],
[
-2.04,
2.04,
0
],
[
-2.04,
4.08,
2.04
],
[
-4.08,
4.08,
4.08
]
] |
[
true,
true,
true
] |
Al2Ti5
|
Al2Ti5
|
A5B2
|
[
"Al",
"Ti"
] |
[
0.2857142857142857,
0.7142857142857143
] |
[
13,
13,
22,
22,
22,
22,
22
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"AlTi-225"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_4929537994887188303394793
|
4929537994887188303394793125979076245491944752887358695786888606546172064488282045047143692855459613268221015377649347478754313719578557750546958826748780
| 2025-04-16T17:07:03
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -58.763843
|
[] |
[] | null | null | null | null | null | -0.110346
| null | null | null |
CO_1068420513681202321123570
|
10684205136812023211235707019063901900244634505976153393321890576643121364624378966205504052258961808589595758445860662406804932912781007937627547576988024
|
6178314634680710081816793642389784575366785586992502425021916624097077769249099164209871423945712915257273087378922464839948113531632307182268975693103782
|
[
[
0,
0,
3.52
],
[
1.76,
3.52,
-1.76
],
[
-5.28,
1.76,
0
]
] |
[
[
0,
0,
0
],
[
0,
1.76,
1.76
],
[
0,
3.52,
0
],
[
-1.76,
3.52,
1.76
],
[
-3.52,
1.76,
1.76
],
[
-1.76,
1.76,
0
],
[
-3.52,
3.52,
0
]
] |
[
true,
true,
true
] |
Fe5V2
|
Fe5V2
|
A5B2
|
[
"Fe",
"V"
] |
[
0.7142857142857143,
0.2857142857142857
] |
[
26,
26,
26,
26,
26,
23,
23
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"FeV-167"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_4929893650599376020864395
|
4929893650599376020864395072694388767763887665381006335551364838829813095877283517833211299356510680265883128744216465533942794704114223994551868203157749
| 2025-04-17T18:16:17
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -14.044307
|
[] |
[] | null | null | null | null | null | 0.096626
| null | null | null |
CO_1151345198777267024990403
|
11513451987772670249904033653816081624636509008050991797103462741647080719740548651866607839885085441571378684178348109120269960142990003489222389260579798
|
8812336250251734634065566276083870121382317092858172079890683775826211466839784457992464022077401191716134108373920385724845862736914070437822230554321379
|
[
[
2.085,
2.085,
0
],
[
-4.17,
2.085,
-2.085
],
[
0,
2.085,
6.255
]
] |
[
[
0,
0,
0
],
[
0,
2.085,
2.085
],
[
0,
4.17,
4.17
],
[
-2.085,
2.085,
0
],
[
-2.085,
4.17,
2.085
]
] |
[
true,
true,
true
] |
Al3Mg2
|
Al3Mg2
|
A3B2
|
[
"Al",
"Mg"
] |
[
0.6,
0.4
] |
[
13,
13,
13,
12,
12
] | 5
| 2
| 3
|
[
1,
1,
1
] |
[
"AlMg-36"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_4928131083665337142435001
|
492813108366533714243500141435425216595052367769227500008791921714679062775776300057652364214339931993729714378206828300012320485800561771602843484881080
| 2025-04-16T17:12:08
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -34.72432
|
[] |
[] | null | null | null | null | null | 0.38316
| null | null | null |
CO_5046555413000913424729222
|
50465554130009134247292222713983212771691761028923519995075715833682683333169882415152512608020859709628259124671813910999098530751313130686239753131324
|
6059512625473843206749652640140465120900392819731422003804975217509956454275793648588779757886688108153004755636533593808141390683029194090975010228996739
|
[
[
2.42,
0,
0
],
[
1.21,
6.287344,
0
],
[
0,
0,
3.951844
]
] |
[
[
0,
0,
0
],
[
1.21,
4.890157,
1.975922
],
[
1.21,
2.095781,
0
],
[
2.42,
4.191563,
0
],
[
1.21,
0.698594,
1.975922
],
[
2.42,
2.794375,
1.975922
]
] |
[
true,
true,
true
] |
Co2Ni4
|
CoNi2
|
A2B
|
[
"Co",
"Ni"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
27,
27,
28,
28,
28,
28
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CoNi-1307"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4928096247624319666877554
|
492809624762431966687755480433516033555472378242066808529908559889285875876644482055175194087562474324703209193339099715949183764771520283785120322257286
| 2025-04-16T16:29:57
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -21.449845
|
[] |
[] | null | null | null | null | null | -1.588036
| null | null | null |
CO_4599061382919808447217585
|
4599061382919808447217585833124791963254753088936054344907736048282547137078740767835155404663196887773786184304568670696527117386169567609697243635827253
|
13403171889066300828846390885780111621508618952070004224679803974546253256266398119970090352403995369247367209108570381947391232409975201267729849642389345
|
[
[
2.85,
0,
0
],
[
1.425,
-4.275,
1.425
],
[
0,
-2.85,
-2.85
]
] |
[
[
0,
0,
0
],
[
1.425,
-4.275,
-1.425
],
[
1.425,
-1.425,
-1.425
],
[
2.85,
-2.85,
0
]
] |
[
true,
true,
true
] |
AlNi3
|
AlNi3
|
A3B
|
[
"Al",
"Ni"
] |
[
0.25,
0.75
] |
[
13,
28,
28,
28
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNi-655"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_4928998443409747270572843
|
4928998443409747270572843966123687492680426910940364128628030430438781000995152688560759396886381749904834350177364775417572885952419246863122096440301582
| 2025-04-16T17:17:08
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -33.779812
|
[] |
[] | null | null | null | null | null | -0.632346
| null | null | null |
CO_9455904784157963098022638
|
945590478415796309802263829652153785002542476090826093947481924871286925962536493873587154652598487167128874637968225060885144831273033484070157103983404
|
9766249931158151327906685041850387210759707669305512411033770307350874080380215382941721623764894428720096617915950407750365508276952494376815937664809712
|
[
[
3.09,
0,
0
],
[
1.545,
-7.725,
4.635
],
[
0,
-3.09,
-3.09
]
] |
[
[
0,
0,
0
],
[
1.545,
-4.635,
-1.545
],
[
3.09,
-6.18,
0
],
[
1.545,
-7.725,
1.545
],
[
1.545,
-1.545,
-1.545
],
[
3.09,
-3.09,
0
],
[
1.545,
-4.635,
1.545
],
[
3.09,
-6.18,
3.09
]
] |
[
true,
true,
true
] |
Al6Ni2
|
Al3Ni
|
A3B
|
[
"Al",
"Ni"
] |
[
0.75,
0.25
] |
[
13,
13,
13,
13,
13,
13,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNi-885"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_4938779989320439028360519
|
4938779989320439028360519678054712252228971851808502597344231528317638864591674002468779331490182082083940241527184085847898651380517694039762040226849321
| 2025-04-17T17:35:57
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -51.779307
|
[] |
[] | null | null | null | null | null | -1.604248
| null | null | null |
CO_4786068419542699597810614
|
4786068419542699597810614642459172648449504489257762745738155605907749047515376913873717106234731304494904163617916768091551068898388650597532900417337891
|
8285066992610497986015677242363226284364312183797767385604879182844334249485680258297735403523005494054855874366125865508915172151738638610527509402042487
|
[
[
0,
4.988306,
0
],
[
-2.88,
0,
4.70302
],
[
2.88,
0,
4.70302
]
] |
[
[
0,
0,
0
],
[
0,
0,
4.70302
],
[
1.44,
0.831384,
2.35151
],
[
-1.44,
2.494153,
4.70302
],
[
1.44,
2.494153,
4.70302
],
[
-1.44,
0.831384,
2.35151
],
[
0,
3.325538,
7.054531
],
[
0,
3.325538,
2.35151
]
] |
[
true,
true,
true
] |
Al3Ti5
|
Al3Ti5
|
A5B3
|
[
"Al",
"Ti"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
22,
22,
22,
22,
22
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlTi-1510"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4927912645416103355902171
|
4927912645416103355902171112457494253781824816235393253452559559811517647742703358236511374059012272573898819457526106465312258128161998698874070695090917
| 2025-04-16T16:49:28
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -28.751419
|
[] |
[] | null | null | null | null | null | -0.980415
| null | null | null |
CO_3394927270284192673981874
|
3394927270284192673981874900381541036261296479509069259364276629698837412676262674924267799868284571212615600036461646023464176587517768659383015361803653
|
11686393767253860212566130246558493978215506273338888623141636709061252419489435272141809589583096064459385892048713579714394677075022070294307984153526792
|
[
[
1.98,
3.96,
1.98
],
[
-3.96,
1.98,
-1.98
],
[
-1.98,
-1.98,
3.96
]
] |
[
[
0,
0,
0
],
[
0,
1.98,
1.98
],
[
-1.98,
0,
1.98
],
[
-1.98,
1.98,
3.96
],
[
-1.98,
1.98,
0
],
[
-1.98,
3.96,
1.98
],
[
-3.96,
1.98,
1.98
]
] |
[
true,
true,
true
] |
Al6Ni
|
Al6Ni
|
A6B
|
[
"Al",
"Ni"
] |
[
0.8571428571428571,
0.14285714285714285
] |
[
13,
13,
13,
13,
13,
13,
28
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNi-234"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_4927156836988532692551847
|
492715683698853269255184747211670725802742357145096258470574244863817613560525721505589282712350041114445465007416485293185014764767079801779642576693979
| 2025-04-16T18:56:45
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -40.309962
|
[] |
[] | null | null | null | null | null | -2.230382
| null | null | null |
CO_4357314202308828775002476
|
4357314202308828775002476954587694856717303198000702094775846214820116217994725946454942837593365692100205164392431987817430523088524184998691766444365655
|
2590987758288540640103862330831142417251466766323503692355543144983217984586267747746911427114344930288248940066970838911517147950036101917946202209865851
|
[
[
2.59,
0,
0
],
[
-1.295,
2.243006,
4.229452
],
[
1.295,
-6.729017,
4.229452
]
] |
[
[
0,
0,
0
],
[
0,
0,
4.229452
],
[
2.59,
-1.495337,
2.114726
],
[
1.295,
-2.243006,
4.229452
],
[
2.59,
-4.486012,
4.229452
],
[
1.295,
0.747669,
2.114726
],
[
0,
-1.495337,
6.344178
],
[
1.295,
-3.738343,
6.344178
]
] |
[
true,
true,
true
] |
Al3Ni5
|
Al3Ni5
|
A5B3
|
[
"Al",
"Ni"
] |
[
0.375,
0.625
] |
[
13,
13,
13,
28,
28,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"AlNi-1422"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_4927151771011153616583778
|
4927151771011153616583778536076535595555125276222708140228160720145713848722153859541524432034862334413538007943037128795836619412147666383997925492688398
| 2025-04-16T18:28:20
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -35.594498
|
[] |
[] | null | null | null | null | null | -0.594006
| null | null | null |
CO_8542544904705069725919507
|
8542544904705069725919507153100851943335456907878498096668302968668810332469130292444438840353871677217718947391353424405635126277262038401587641850519121
|
7481258744450146214424552570636791960345970298375927175025681165269074431221846697635826633835215301220853522873490592559852947960465595902679835790765677
|
[
[
1.935,
1.935,
0
],
[
-5.805,
7.74,
1.935
],
[
0,
0,
3.87
]
] |
[
[
0,
0,
0
],
[
0,
1.935,
1.935
],
[
0,
3.87,
3.87
],
[
-1.935,
5.805,
3.87
],
[
-3.87,
5.805,
1.935
],
[
-1.935,
3.87,
1.935
],
[
-3.87,
7.74,
3.87
]
] |
[
true,
true,
true
] |
Al5Fe2
|
Al5Fe2
|
A5B2
|
[
"Al",
"Fe"
] |
[
0.7142857142857143,
0.2857142857142857
] |
[
13,
13,
13,
13,
13,
26,
26
] | 7
| 2
| 3
|
[
1,
1,
1
] |
[
"AlFe-163"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4927365733386040686434740
|
4927365733386040686434740932958622478397688153519238487001495935978509043938407976298346743364136891725852373715504318781549983511329505292091099514310467
| 2025-04-16T21:13:40
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -66.312858
|
[] |
[] | null | null | null | null | null | 0.160187
| null | null | null |
CO_1032401025020997882800097
|
10324010250209978828000973849803360297040775208519876907032352664153763821697981585101208987486292460701592674941793952561859154387982146716287271303152143
|
13080940272988449255659918018448396007447271706271029508796463635157702591274454191095724239039483796383694456975484325992996123855168017314224691603697738
|
[
[
1.95,
3.9,
1.95
],
[
-3.9,
0,
3.9
],
[
0,
-3.9,
3.9
]
] |
[
[
0,
0,
0
],
[
0,
1.95,
1.95
],
[
-1.95,
0,
1.95
],
[
0,
0,
3.9
],
[
-1.95,
0,
5.85
],
[
-1.95,
1.95,
3.9
],
[
0,
-1.95,
1.95
],
[
-1.95,
-1.95,
3.9
]
] |
[
true,
true,
true
] |
Nb5Ni3
|
Nb5Ni3
|
A5B3
|
[
"Nb",
"Ni"
] |
[
0.625,
0.375
] |
[
41,
41,
41,
41,
41,
28,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"NbNi-600"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_4927235117407164117054155
|
4927235117407164117054155982121698728415893570362413522392970765722405633804200776833900831149114402365504719878957320116123914675605820218239747567624508
| 2025-04-16T15:43:10
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -30.414574
|
[] |
[] | null | null | null | null | null | 0.475814
| null | null | null |
CO_1429313001471158723569910
|
1429313001471158723569910799337882910933246314294851667729617167865089501542419553858522976999188599822964794487313825987249431553495910533095365337850225
|
858898105095646691047030371896530888244138067681564311366267532272013246951084991434079830854209705666510820191965183661212451876053200961632930755656251
|
[
[
3.02,
0,
0
],
[
0,
0,
3.02
],
[
0,
-6.04,
0
]
] |
[
[
0,
0,
0
],
[
1.51,
-1.51,
1.51
],
[
0,
-3.02,
0
],
[
1.51,
-4.53,
1.51
]
] |
[
true,
true,
true
] |
Nb2Ni2
|
NbNi
|
AB
|
[
"Nb",
"Ni"
] |
[
0.5,
0.5
] |
[
41,
41,
28,
28
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
"NbNi-649"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_4927307086403166121087031
|
4927307086403166121087031697981202139029816907566543966959401351786563218399667959528207995659133557425099450885548978948531197176086955365327813714110536
| 2025-04-16T20:19:31
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -44.803678
|
[] |
[] | null | null | null | null | null | 2.665478
| null | null | null |
CO_3757625155070438850726839
|
3757625155070438850726839822669575474757161788096769947780301115545105673160242192317859309063188264349247350443246560145755720891388251464661469945999344
|
10503667292579458891421335061497065133191059873111221905231519370757880357145570036288569874331897745927037495225690981350801441217461225561906189220319088
|
[
[
1.385,
1.385,
-1.385
],
[
-1.385,
1.385,
1.385
],
[
11.08,
0,
11.08
]
] |
[
[
0,
0,
0
],
[
1.385,
1.385,
1.385
],
[
2.77,
0,
2.77
],
[
6.925,
1.385,
6.925
],
[
4.155,
1.385,
4.155
],
[
5.54,
0,
5.54
],
[
8.31,
0,
8.31
],
[
9.695,
1.385,
9.695
]
] |
[
true,
true,
true
] |
Cu4Fe4
|
CuFe
|
AB
|
[
"Cu",
"Fe"
] |
[
0.5,
0.5
] |
[
29,
29,
29,
29,
26,
26,
26,
26
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"CuFe-953"
] | null |
data/MD/3523/MD_2545057623369209832473523.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"kpoint-schema": {"value": "generalized regular grids"}}, "hash": "2545057623369209832473523152798195144546060862646511085929982627073176706907734022499701873051820809248865826637441532854089319422627420435879445452567095", "id": "MD_2545057623369209832473523"}
|
PO_4927961003599701333692160
|
4927961003599701333692160405844836644303224232360509888782611014906749813364287049079865057678022079291110238951025961457609329202172936538408099473360562
| 2025-04-16T17:18:55
|
DS_lifzo8zpa76m_0
| 1
|
VASP
|
DFT-PBE
| -71.043628
|
[] |
[] | null | null | null | null | null | 0.121688
| null | null | null |
CO_7218476975568635134904098
|
721847697556863513490409855871768918534784368383952720372316835024878616125931515407896932837459665372641727566318897287314479738825318295838054093584123
|
9979188221761148662568037450983677029994292612586672727364172423952380989540722399701274004748270347205723088474994635003291507508474946278211482983991221
|
[
[
3.17,
0,
0
],
[
-1.585,
-1.585,
4.755
],
[
1.585,
-7.925,
-1.585
]
] |
[
[
0,
0,
0
],
[
1.585,
-1.585,
1.585
],
[
0,
-3.17,
3.17
],
[
3.17,
-3.17,
0
],
[
1.585,
-4.755,
1.585
],
[
3.17,
-6.34,
0
],
[
0,
-6.34,
3.17
],
[
1.585,
-7.925,
1.585
]
] |
[
true,
true,
true
] |
Nb6Ni2
|
Nb3Ni
|
A3B
|
[
"Nb",
"Ni"
] |
[
0.75,
0.25
] |
[
41,
41,
41,
41,
41,
41,
28,
28
] | 8
| 2
| 3
|
[
1,
1,
1
] |
[
"NbNi-892"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Nyshadham, C., Rupp, M., Bekker, B., Shapeev, A. V., Mueller, T., Rosenbrock, C. W., Csányi, G., Wingate, D. W., and Hart, G. L. W. BA10-18. ColabFit, 2023. https://doi.org/10.60732/941b9553
Cite this dataset
Nyshadham, C., Rupp, M., Bekker, B., Shapeev, A. V., Mueller, T., Rosenbrock, C. W., Csányi, G., Wingate, D. W., and Hart, G. L. W. BA10-18. ColabFit, 2023. https://doi.org/10.60732/941b9553This 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_lifzo8zpa76m_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
BA10-18
Description
Dataset (DFT-10B) contains structures of the 10 binary alloys AgCu, AlFe, AlMg, AlNi, AlTi, CoNi, CuFe, CuNi, FeV, and NbNi. Each alloy system includes all possible unit cells with 1-8 atoms for face-centered cubic (fcc) and body-centered cubic (bcc) crystal types, and all possible unit cells with 2-8 atoms for the hexagonal close-packed (hcp) crystal type. This results in 631 fcc, 631 bcc, and 333 hcp structures, yielding 1595 x 10 = 15,950 unrelaxed structures in total. Lattice parameters for each crystal structure were set according to Vegard's law. Total energies were computed using DFT with projector-augmented wave (PAW) potentials within the generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE) as implemented in the Vienna Ab Initio Simulation Package (VASP). The k-point meshes for sampling the Brillouin zone were constructed using generalized regular grids.
Dataset authors
Chandramouli Nyshadham, Matthias Rupp, Brayden Bekker, Alexander V. Shapeev, Tim Mueller, Conrad W. Rosenbrock, Gábor Csányi, David W. Wingate, Gus L. W. Hart
Publication
https://doi.org/10.1038/s41524-019-0189-9
Original data link
https://qmml.org/datasets.html
License
CC-BY-4.0
Number of unique molecular configurations
15920
Number of atoms
116380
Elements included
Ag, Al, Co, Cu, Fe, Mg, Nb, Ni, Ti, V
Properties included
energy, atomization energy
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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