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DS_jn819esw58ah_0
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DFT-SCAN+rVV10
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Mo2S10Ti3
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A10B3C2
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data/MD/8732/MD_9834629960044159737338732.json
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DS_jn819esw58ah_0
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VASP 5.4.3
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DFT-SCAN+rVV10
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Mo3S10Ti2
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data/MD/8732/MD_9834629960044159737338732.json
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DS_jn819esw58ah_0
| 1
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VASP 5.4.3
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DFT-SCAN+rVV10
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[] |
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[
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Mo3S12Ti3
|
MoS4Ti
|
A4BC
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| 3
|
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1
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[
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data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
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| 2025-04-16T15:41:55
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
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|
[] |
[] | null | null | null | null | null | null | null | null | null |
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[
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true
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Mo5S14Ti2
|
Mo5S14Ti2
|
A14B5C2
|
[
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] | 21
| 3
| 3
|
[
1,
1,
1
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[
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data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
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PO_1007423939976851809858391
|
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| 2025-04-16T17:12:08
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
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|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2404029416467373349930733
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[
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Mo3S12Ti3
|
MoS4Ti
|
A4BC
|
[
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] | 18
| 3
| 3
|
[
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1
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[
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] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_4447892177357039495341444
|
4447892177357039495341444973707706533957337565896833397082699570814179342230307086709643789329062182184892763780816404286131652636831618249980402679978412
| 2025-04-16T16:30:42
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -190.089681
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1168448656554168802363576
|
11684486565541688023635765287137706691816944335954691451361145458700310345431447145444726980927578971237757978355738225608912706210724130777869900880897710
|
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|
[
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0
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[
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5.908436,
0
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[
0,
0,
23.35074
]
] |
[
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[
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[
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],
[
0,
0,
2.403398265239918
]
] |
[
true,
true,
true
] |
Mo2S8Ti2
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
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[
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_13"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_4474818693198162651311221
|
44748186931981626513112218473615601300798699138667281781166547084312032208149411099493514215946240396610583659500089908023385272168594879231692975360938
| 2025-04-16T17:02:50
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -173.755592
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1071476487488650607347453
|
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|
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|
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[
1.6878358759638137,
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] |
[
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[
0.000022805315958258234,
0.000013166656099722288,
0.00011533398497726352
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] |
[
true,
true,
true
] |
MoS8Ti3
|
MoS8Ti3
|
A8B3C
|
[
"Mo",
"S",
"Ti"
] |
[
0.08333333333333333,
0.6666666666666666,
0.25
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
42,
22,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_26"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_4479931764950059848646843
|
4479931764950059848646843325920688027435462212832663196583553035643294640118911746788374258652434625726888106905015226330586083687509122469140595381057071
| 2025-04-16T16:06:08
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -77.854434
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1003593797037778882238012
|
10035937970377788822380129485544737747343938246870743654896688983492752612683890408378477439094479867646095609149755907834726545103485252691041820958523230
|
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|
[
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0,
0
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[
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2.888808731596023,
0
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[
0,
0,
12.211081409753614
]
] |
[
[
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[
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3.0926243086385465
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[
1.6678548944034275,
0.9629352809291064,
9.158643400989805
]
] |
[
true,
true,
true
] |
S4Ti2
|
S2Ti
|
A2B
|
[
"S",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
16,
16,
16,
16,
22,
22
] | 6
| 2
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_0"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_4583478423117415903695132
|
4583478423117415903695132069897738353547047197905710469069203213421278291624330795177897709874603459360002143005792350299444740163197086551137845797918777
| 2025-04-16T18:35:23
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -190.829421
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3697236765709162320641799
|
3697236765709162320641799678394737191186777954113943048666859134244167703561134400565111473632696093439279470949620732237031171751641397759105130680419418
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[
1.6396746297259628,
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[
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[
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0.03806018025464855,
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[
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[
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2.691315894975891,
5.876181016934336
]
] |
[
true,
true,
true
] |
Mo2S8Ti2
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
22,
22,
16,
16,
16,
16,
16,
16,
16,
16,
42,
42
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_38"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_4612883312888813218347064
|
4612883312888813218347064366132678429124808437370512818538523955924632010890409375796751183526844102037850128945847095603557191122697113392318203323328018
| 2025-04-16T16:07:30
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -302.724774
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2020529251813407896738521
|
2020529251813407896738521944378113917422068455418633221716785381750664278878645853574634369195909388231798137279931603997909085155815737560942797671175712
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|
[
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5.92502012472991
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[
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[
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4.304448831261349
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[
3.2956838517987284,
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[
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[
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[
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[
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[
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4.565309022353556
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[
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0.00005416532503952831
],
[
-3.299057499274219,
-0.05465875385030797,
5.951500607353395
]
] |
[
true,
true,
true
] |
Mo4S12Ti2
|
Mo2S6Ti
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_118"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_4605425682977223812630469
|
4605425682977223812630469672283605361052935672041460485215808309692991349093899716754872957024635256963331281230367283798105382701838094109130537175728288
| 2025-04-16T18:04:13
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -173.829384
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8766269091211936205862992
|
8766269091211936205862992015029840619449236353178278920059647547976694199531249452775746087801886645636058679552685119220731386519336734887785591185762671
|
11319936606221601582829913498410477565754373347136061066972027131952706974820433144584677977839932112492677421846369844051446225773968139766893251142075908
|
[
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[
10.16374865372274,
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] |
[
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3.382162915781691,
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[
1.6972835945088536,
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[
5.069477664791096,
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[
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[
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[
10.15974663788167,
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[
10.176130885855699,
3.9324646314935796,
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[
5.048354608007893,
2.914669065541214,
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[
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],
[
0.03350819182070827,
0.01934596472360556,
0.012253601539999348
]
] |
[
true,
true,
true
] |
MoS8Ti3
|
MoS8Ti3
|
A8B3C
|
[
"Mo",
"S",
"Ti"
] |
[
0.08333333333333333,
0.6666666666666666,
0.25
] |
[
42,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_17"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_4611891508379450893071143
|
4611891508379450893071143185413964982875263626213184442382380521799795289142674057360102867422450962172377908609459637707033197877455454146339302751727820
| 2025-04-16T16:46:17
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -302.035028
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1090771479983844785425902
|
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|
6508945209794579344948983790453406619444337754824231931496940654406193445350144732482091787758646391144914702685570791824734249573745444896064849259405514
|
[
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[
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24.094985064719236
],
[
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] |
[
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[
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3.989742025630869
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[
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0.7445829287550139
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[
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[
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[
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[
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2.416736316946231
],
[
-3.3716554342534666,
-5.639798359425112,
2.576840731785897
]
] |
[
true,
true,
true
] |
Mo4S12Ti2
|
Mo2S6Ti
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_33"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1057644483628190384664269
|
10576444836281903846642697263286388888124297067637179504121200933111194443670855694231618556330785377463291386314621256428456075440368466259550135854870508
| 2025-04-16T15:18:29
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -173.805556
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4594424825031974717024239
|
4594424825031974717024239322307860850199283524811678780783797226915327256793492284283041194038621529700526170875462589988609076597534390086082351294733222
|
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|
[
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[
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],
[
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0.0010928386924011,
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]
] |
[
[
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[
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[
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0.0034252197038977593,
0.0005058683108767026
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[
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[
-1.6978518227072317,
0.969349691830533,
-7.210975084333201
]
] |
[
true,
true,
true
] |
MoS8Ti3
|
MoS8Ti3
|
A8B3C
|
[
"Mo",
"S",
"Ti"
] |
[
0.08333333333333333,
0.6666666666666666,
0.25
] |
[
42,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_28"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1057067985782552292085105
|
10570679857825522920851050327033545976722723522567742225157923641923031905770265264108622977239800613529945158836732185409387040884637399387601877264894600
| 2025-04-16T21:37:22
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -230.221711
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2774064147662176163982427
|
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|
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|
[
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[
0,
11.511919667208346,
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]
] |
[
[
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[
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[
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3.729339098166102,
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[
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1.897578811492696,
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[
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[
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[
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[
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[
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9.622324758939364,
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],
[
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],
[
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5.612517289198294,
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],
[
2.3184766238216526e-20,
0.12496609786467049,
0.005986992557673181
]
] |
[
true,
true,
true
] |
Mo2S10Ti3
|
Mo2S10Ti3
|
A10B3C2
|
[
"Mo",
"S",
"Ti"
] |
[
0.13333333333333333,
0.6666666666666666,
0.2
] |
[
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22
] | 15
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_70"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1019038825050988268872740
|
10190388250509882688727407846197178237120486299382372915536464125572399395353532111812677555048966191242295572890538016113004775583748254362442559954229567
| 2025-04-16T18:14:17
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -285.22891
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1279893368345061758983801
|
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|
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|
[
[
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2.8262325935493813,
0.0000476471319595
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[
0.0006665379217189,
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],
[
-0.0001088998878052,
-0.0000628733648064,
-12.152702738747466
]
] |
[
[
1.6634913117494938,
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[
3.2460061203864434,
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[
3.242421314302994,
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[
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[
0.00012629761916743888,
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[
1.6312594830224363,
0.921687166940653,
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[
1.6311987362891829,
0.9175828625523922,
-10.602582229431437
],
[
0.00010305413776196254,
-3.8020234540615405,
-1.515383764218758
],
[
3.2341016626068915,
-3.7525000765495884,
-4.539529931810117
],
[
0.01619199614612687,
-1.8753206546974004,
-7.564250207431078
],
[
0.019592518860270244,
-1.8733573624650344,
-10.604359769467383
],
[
3.2354180436695454,
-3.753286928590108,
-1.5153599406500482
],
[
1.6302288565691807,
-0.9434543668565802,
-9.077478220200328
],
[
3.264421686152107,
-1.886210351807953,
-3.0276151284760426
],
[
1.630876084806014,
0.94317298079093,
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],
[
0.002232521145843054,
-3.768476349022794,
-9.087726983488176
],
[
3.265535429028984,
-3.768216309008686,
-9.087703159919409
],
[
0.00076426128002963,
-1.8842278595353814,
-3.030359839766389
]
] |
[
true,
true,
true
] |
Mo3S12Ti3
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
42,
42,
42,
22,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_100"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_4657026874220269986664413
|
4657026874220269986664413058467364146791442121570511838776950683797027570484598969699361066930214731962107427511556332717268271659691906585467614044991166
| 2025-04-16T18:30:08
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -151.225972
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1016868043310617816166314
|
10168680433106178161663145678515743357124690947973309219930985512564739826195244455930963354378541043934691093243815962734636775665185622548991028288159726
|
8438046679299172237515505339485545668348693938119037797183938468909646613246935776676279607011348555764182957194921904044586245506623266608068945342062309
|
[
[
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0
],
[
6.466455272160031,
5.588032208181833,
0
],
[
0,
0,
-23.210311492358436
]
] |
[
[
4.920025128737198,
4.695201117444364,
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],
[
-0.10571217668580941,
1.7935898165556903,
-20.118373057215344
],
[
-1.6349232738268533,
0.9106973666654381,
-18.53414001460017
],
[
-1.6349232738268533,
0.9106973666654381,
-21.702606099830685
],
[
-6.484225189791962,
-1.8890488966422565,
-18.622904622526654
],
[
-6.484225189791962,
-1.8890488966422565,
-21.613841491904196
],
[
3.2727552492223237,
3.7441473857787173,
-18.589587377852705
],
[
3.2727552492223237,
3.7441473857787173,
-21.64715873657815
],
[
-4.772375265091144,
-0.9007098518778464,
-20.118373057215344
]
] |
[
true,
true,
true
] |
Mo2S6Ti
|
Mo2S6Ti
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
42,
42,
16,
16,
16,
16,
16,
16,
22
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1H_4"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_4730099792248108323322599
|
473009979224810832332259949398712921175314432133385226153169578209861570752526571737432160908001359642279828639841381509850185003390637918807977275570017
| 2025-04-16T20:28:56
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -94.550985
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1058570330081012745642214
|
10585703300810127456422142341148708279797590811921944183752366333713568091810988727269042800172842219496773564946227266214599956744799418534008006039069416
|
101039955504160259137141603265078081616175968225635922899899592313550707643588840125489503397977926250972866585352704969158965315749456489190204850162225
|
[
[
1.6468183183428744,
-2.8523730885346077,
6.67274e-11
],
[
4.961057202741356,
2.864267801280429,
-0.003744695931717
],
[
-0.0094267013005392,
-0.0054425086950718,
24.0911197007091
]
] |
[
[
3.3029675078840564,
0.00538718072296172,
2.477730238382606
],
[
1.6416088376996885,
-0.9537977740153933,
3.9547708684286094
],
[
1.6475386575427597,
0.9512059664675618,
0.9843937405517943
],
[
4.958396358225352,
-0.9404316050216383,
3.9710667362135887
],
[
4.964326178068425,
0.9645721354613177,
1.0006896083367731
],
[
-0.0009702526580592647,
-0.0005601756499489411,
2.4796025863151008
]
] |
[
true,
true,
true
] |
MoS4Ti
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
42,
16,
16,
16,
16,
22
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_2"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1066123777665140325341704
|
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| 2025-04-16T20:24:25
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -263.820696
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4025355016058647676761812
|
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[
true,
true,
true
] |
Mo4S10Ti
|
Mo4S10Ti
|
A10B4C
|
[
"Mo",
"S",
"Ti"
] |
[
0.26666666666666666,
0.6666666666666666,
0.06666666666666667
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[
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42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22
] | 15
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1H_20"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1069906643328957258233664
|
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| 2025-04-16T18:48:00
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -230.23796
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1119692357775697377718132
|
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[
true,
true,
true
] |
Mo2S10Ti3
|
Mo2S10Ti3
|
A10B3C2
|
[
"Mo",
"S",
"Ti"
] |
[
0.13333333333333333,
0.6666666666666666,
0.2
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[
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42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22
] | 15
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_88"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_4511625136650218244339614
|
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| 2025-04-16T21:37:22
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -267.820859
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2445611011495754871586814
|
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[
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[
true,
true,
true
] |
Mo2S12Ti4
|
MoS6Ti2
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
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[
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_44"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_4955933572597260981150014
|
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| 2025-04-16T18:25:21
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -230.24488
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4472295178150795543011447
|
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|
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[
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] |
[
true,
true,
true
] |
Mo2S10Ti3
|
Mo2S10Ti3
|
A10B3C2
|
[
"Mo",
"S",
"Ti"
] |
[
0.13333333333333333,
0.6666666666666666,
0.2
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[
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22
] | 15
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_52"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5017936888676606041741388
|
5017936888676606041741388082374664396542451882683021585049565312234289724921813501295576911844347857900335540916454547324155921571621781313491714406346720
| 2025-04-16T15:43:39
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -380.827712
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5136377399359284451377237
|
5136377399359284451377237068917630294871731449092166725484987003201567090800416306782011600183497693326085692210227938507601217301735107753762492842581593
|
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|
[
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[
0,
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[
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[
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[
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[
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[
4.111065627562267e-17,
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9.225723684280968
]
] |
[
true,
true,
true
] |
Mo4S16Ti4
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22
] | 24
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_414"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
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PO_1072739438497465209378833
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| 2025-04-16T21:13:40
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -342.244784
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1314349884575146361565390
|
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[
true,
true,
true
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Mo4S14Ti3
|
Mo4S14Ti3
|
A14B4C3
|
[
"Mo",
"S",
"Ti"
] |
[
0.19047619047619047,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 21
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_522"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5038790058055913340933440
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| 2025-04-16T18:38:16
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -267.927274
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7020689195876247095748395
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[
true,
true,
true
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Mo2S12Ti4
|
MoS6Ti2
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
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42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_28"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1028117288711554959712349
|
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| 2025-04-16T17:52:43
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -250.524507
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3610300368725397534619540
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[
3.3112799853641035,
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] |
[
true,
true,
true
] |
MoS12Ti5
|
MoS12Ti5
|
A12B5C
|
[
"Mo",
"S",
"Ti"
] |
[
0.05555555555555555,
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0.2777777777777778
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[
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42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_94"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5139243211916507314259779
|
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| 2025-04-16T16:25:26
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -134.47323
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3816321772225047691219537
|
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[
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[
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[
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[
0,
0,
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] |
[
true,
true,
true
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MoS6Ti2
|
MoS6Ti2
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
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[
42,
16,
16,
16,
16,
16,
16,
22,
22
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_15"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5172762848462889702441634
|
5172762848462889702441634192629321104239368749636422077557536722030230676773620224652549834127891016498592073540715279728891657250192398341204730033269007
| 2025-04-16T18:43:13
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -380.195754
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8050071783847907279206283
|
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|
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|
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[
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[
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[
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[
0.004478725566207243,
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2.4616590917470473
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] |
[
true,
true,
true
] |
Mo4S16Ti4
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
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[
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16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22
] | 24
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_116"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1032831927702916365248399
|
10328319277029163652483993933797970891733603467590179767439514482348834944553971896630839079358285335235624711853493934582527274592327670947357887424882444
| 2025-04-16T22:04:30
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -269.64876
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2351026536220036414447932
|
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[
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[
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0.06099476211580294,
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] |
[
true,
true,
true
] |
Mo2S12Ti4
|
MoS6Ti2
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
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[
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_265"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1084597217423816274229398
|
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| 2025-04-16T21:09:02
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -283.747444
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6523957239684642674390119
|
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[
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2.506407621212287
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] |
[
true,
true,
true
] |
Mo3S12Ti3
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
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[
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_31"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1085530203743041994876154
|
10855302037430419948761542823287213483778468225662004874440919054670418014401616500069217275205810662550870383145335016879391022408930176056229306591555390
| 2025-04-16T15:44:08
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -268.427052
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1059188482995485696967723
|
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[
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10.705024695018194
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] |
[
true,
true,
true
] |
Mo2S12Ti4
|
MoS6Ti2
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
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[
22,
22,
22,
22,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_29"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1086172509718907140652596
|
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| 2025-04-16T16:07:10
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -290.724854
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1544841180220503669322542
|
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|
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[
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[
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[
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[
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[
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[
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[
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[
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[
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],
[
-0.0032398939814151637,
0.011181917630988008,
-21.090571770090392
]
] |
[
true,
true,
true
] |
MoS14Ti6
|
MoS14Ti6
|
A14B6C
|
[
"Mo",
"S",
"Ti"
] |
[
0.047619047619047616,
0.6666666666666666,
0.2857142857142857
] |
[
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22,
22,
22
] | 21
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_75"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5243209720325619610035616
|
5243209720325619610035616595371320126066026490550912943100443956337643582591516069108962061121955378137989796049358367073253239842438485958531915657796238
| 2025-04-16T20:48:50
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -206.32583
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7339817205376978907921204
|
7339817205376978907921204798000536208651794398621908029522693063042092858734722564585982084425331818588811045334620458264894159154168810970224627140492645
|
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|
[
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2.8124743311292604,
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[
6.494556671618429,
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],
[
1.6271865980806688,
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]
] |
[
[
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[
6.505501153862635,
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[
6.487600638456703,
1.878576824010297,
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[
3.243594782463847,
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[
8.121089771072558,
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[
8.120472842628182,
0.9351233213365491,
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[
4.872623659451467,
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[
4.872005406204742,
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[
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[
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[
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[
-0.000007804139002744204,
-0.000004505722002040846,
0.00011908591582976346
]
] |
[
true,
true,
true
] |
Mo3S8Ti
|
Mo3S8Ti
|
A8B3C
|
[
"Mo",
"S",
"Ti"
] |
[
0.25,
0.6666666666666666,
0.08333333333333333
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
42,
42,
42,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_27"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1090094099248424892895625
|
10900940992484248928956259203699237042257452997390360337253186728953695016904047584771616711672552514335648419455473513983455687878448988123627013659654175
| 2025-04-16T16:08:40
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -207.313495
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1277311682389225086249823
|
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|
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|
[
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[
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[
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[
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0.8980905600933607,
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] |
[
true,
true,
true
] |
Mo3S8Ti
|
Mo3S8Ti
|
A8B3C
|
[
"Mo",
"S",
"Ti"
] |
[
0.25,
0.6666666666666666,
0.08333333333333333
] |
[
42,
42,
42,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_30"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1090418020575042464578397
|
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| 2025-04-17T18:37:27
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -213.218344
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1004892671089287692147511
|
10048926710892876921475113971512413821668685451333345842572896645337787613514925671672283033690644460442584069629176128051273495679793690666744145414013173
|
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|
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[
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],
[
-0.0056098320941055475,
-0.009711433826416033,
0.0001026664763029228
]
] |
[
true,
true,
true
] |
MoS10Ti4
|
MoS10Ti4
|
A10B4C
|
[
"Mo",
"S",
"Ti"
] |
[
0.06666666666666667,
0.6666666666666666,
0.26666666666666666
] |
[
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22
] | 15
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_80"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5336558868752116981640624
|
5336558868752116981640624417409223657478232147832321877430135468501697685046680628047523767288145160251284485698058176763746694290025621375486691303183655
| 2025-04-16T21:44:51
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -303.773154
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6099651042995708082540570
|
6099651042995708082540570990340903750046474357452587355273581581296083493712424263144965561933438115503539244295536680927511457369136506502787346705750946
|
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|
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[
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[
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[
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[
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[
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[
6.437773797823574,
1.8611896328339603,
3.093919302476159
],
[
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[
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[
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[
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3.1037767958720095
],
[
-3.1778058768049666,
-3.6903666506535693,
3.0938141488789803
]
] |
[
true,
true,
true
] |
Mo4S12Ti2
|
Mo2S6Ti
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
42,
42,
42,
42,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_40"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1094664082236994265533099
|
10946640822369942655330992323146499100110853210741432222549678353110328102979421870603452468660971909268447957665782672059534046041576362878117755713016777
| 2025-04-16T16:56:16
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -269.013981
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1182427517280342120354285
|
11824275172803421203542850571609967868468531983440169941284361746355818236803726058654177732203776339984356204463258271685755435229145521421422986878197027
|
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|
[
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[
5.039867576317966,
8.729307210844619,
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] |
[
[
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[
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[
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[
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3.8576254332783564,
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[
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4.837150259773429,
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[
0.019001092183816425,
3.86322974982711,
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[
1.6679432715201816,
4.861999303437381,
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[
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6.764558027112384,
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[
0.012941495274917173,
7.744024833640565,
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],
[
1.696087921751396,
6.7722951717842825,
-1.4348982990564032
],
[
3.3276514407658033,
7.746512241094007,
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],
[
0.04088077010776941,
9.644136011213405,
-1.4514375957278003
],
[
-3.3360074318313684,
1.9575442703204313,
-4.416610437990491
],
[
-1.6406894685165374,
0.9787423239185671,
-1.4396622990758117
],
[
3.3770023303922545,
5.849139845288016,
0.000075034052399801
],
[
1.6728478817333032,
8.650306408659636,
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],
[
0.03597655916548085,
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0.00010803079057562628
],
[
-1.6681602275356355,
2.863489885749443,
-0.011700259827124167
]
] |
[
true,
true,
true
] |
Mo2S12Ti4
|
MoS6Ti2
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] |
[
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_217"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1097774099008868159443997
|
10977740990088681594439970612025293357550390292165166269544859497017269537094298100945570388354043257412829662492439936557256940986533984004609570075171138
| 2025-04-16T17:29:10
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -245.463577
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3392546340537433264943510
|
3392546340537433264943510359285068364758788094939314953905583606037234910242192635804265554087963926472441011892053869196471869716128436159776577675224206
|
6987639960460427300984683583797043701412866528280930243767404439878231332177816943640574263625503191407700902956430409927479843273262807716038454656617274
|
[
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[
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],
[
0.0371400874112971,
0.0214428402211623,
-24.231863394645668
]
] |
[
[
6.281509764253109,
5.508509585274479,
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],
[
2.016321222538783,
3.046001757027347,
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],
[
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[
4.901966419472166,
4.712030780311464,
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[
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[
9.892314635394854,
7.5932097545485755,
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[
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0.9613015877532514,
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[
0.15199829810064594,
1.969635322623264,
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[
-11.343034059698,
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[
-9.754150234275611,
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],
[
3.3958645673198165,
3.8424805619904028,
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[
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[
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6.584876019678561,
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[
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],
[
-3.326791491573982,
-0.03884590147575305,
-21.735228024000005
]
] |
[
true,
true,
true
] |
Mo3S10Ti2
|
Mo3S10Ti2
|
A10B3C2
|
[
"Mo",
"S",
"Ti"
] |
[
0.2,
0.6666666666666666,
0.13333333333333333
] |
[
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22
] | 15
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_25"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5404484880875054512701011
|
5404484880875054512701011011472524415187784052508562636467233623716531338504052300509150746138107127058008877184206606642840102565816285207954230257721823
| 2025-04-16T16:07:38
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -267.934356
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1139720359173114947765998
|
11397203591731149477659988580384317990678044779190053870816298615336800444715976692779891917782439957472570189840533891077055278551528921905799913689179456
|
13205479230323072059610258672381383212629178362196560172992030297922027350851861996685430484568907286136761242023434875447287053931137992788433061775279861
|
[
[
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[
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23.721224622064994
],
[
-8.340925339283578,
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0.0488581077582413
]
] |
[
[
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[
1.3890066155369405,
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[
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3.892852936099895
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[
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1.017660950243563
],
[
0.017089858271249883,
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4.0215155915445555
],
[
1.6847993686109333,
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0.9970701635579393
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[
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1.032333625047926
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[
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[
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[
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[
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[
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-5.747921713832897,
2.4789975280945242
]
] |
[
true,
true,
true
] |
Mo2S12Ti4
|
MoS6Ti2
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] |
[
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_28"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1099005129368556590145422
|
1099005129368556590145422846997558573681939689807897378635980940316560818608463801194319518198951564676031632407070221211320578710022397559880567181384543
| 2025-04-16T18:04:13
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -208.694275
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8138063446703346652959456
|
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|
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|
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0
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0
],
[
0,
0,
24.84030064672828
]
] |
[
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15.568026902274525
]
] |
[
true,
true,
true
] |
Mo3S8Ti
|
Mo3S8Ti
|
A8B3C
|
[
"Mo",
"S",
"Ti"
] |
[
0.25,
0.6666666666666666,
0.08333333333333333
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
42,
42,
42,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_21"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1040053501766486629056989
|
10400535017664866290569891077898639962620080089174784165430244469183780103016701042248512237497302476404506684872927781345815072303958063383676754369529006
| 2025-04-17T18:37:27
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -150.75314
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4589653651183388887268140
|
4589653651183388887268140725350299703720011062029490449850159614498358476484928429675377383730728624357587127338463298276540765340221180001198087854961025
|
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|
[
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0
],
[
3.2793920496179747,
0,
0
],
[
0,
0,
17.623985217275514
]
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[
[
0,
0,
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[
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[
0,
0,
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[
0,
0,
11.74866367838043
]
] |
[
true,
true,
true
] |
Mo2S6Ti
|
Mo2S6Ti
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
22,
16,
16,
16,
16,
16,
16,
42,
42
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_16"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1043328503712656758465643
|
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| 2025-04-16T21:12:08
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -208.313289
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1333727307394059649322579
|
13337273073940596493225795291250895341721568964419036569061503117145197012443637823217566775061567756855324835591458324377496230676705375583017967938759037
|
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|
[
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[
1.6150326460986262,
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] |
[
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[
0.005617561190089474,
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1.593652775196235,
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3.114346872629188
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[
0.08237275014924278,
-1.8927285874386277,
-3.071195678251566
]
] |
[
true,
true,
true
] |
Mo3S8Ti
|
Mo3S8Ti
|
A8B3C
|
[
"Mo",
"S",
"Ti"
] |
[
0.25,
0.6666666666666666,
0.08333333333333333
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
42,
42,
42,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_14"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5510348538146739890977330
|
55103485381467398909773303584144151935010559653056566705318022628832709211696335248550284231258265750121445832829783336679372730430186677064059262386959
| 2025-04-16T21:51:00
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -55.533121
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5074000872239782718167519
|
5074000872239782718167519926396672266014479790486978004698169754614637733116972273779635136781448197090980565066258575600549352248208023291973552230213794
|
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|
[
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0
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[
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2.7540559046218522,
0
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[
1e-16,
0,
24.865224311630847
]
] |
[
[
1.029259999999965e-17,
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2.5592780774988295
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4.1305607130254876
],
[
1.590054872140461,
0.9180177168553247,
0.9879954419723483
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] |
[
true,
true,
true
] |
MoS2
|
MoS2
|
A2B
|
[
"Mo",
"S"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
42,
16,
16
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_1"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5506736042794634321817088
|
5506736042794634321817088939921402396373035471333079738197525390128658500884915405527626248975894829887466711360353110107186199451259059566709920827937932
| 2025-04-16T16:09:21
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -249.469283
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1082727313263056194117762
|
10827273132630561941177627201602668210905137808470467643662937926084671601143733063517910531731832004897200163240458716205268486525109087866205722173814555
|
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|
[
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0
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4.7501745,
8.227545,
0
],
[
0,
0,
23.494176
]
] |
[
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[
6.333565999999977,
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4.684127845823972
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3.656685752494989,
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[
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[
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[
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[
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[
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],
[
1.583391500000011,
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3.129753161664057
]
] |
[
true,
true,
true
] |
MoS12Ti5
|
MoS12Ti5
|
A12B5C
|
[
"Mo",
"S",
"Ti"
] |
[
0.05555555555555555,
0.6666666666666666,
0.2777777777777778
] |
[
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1H_45"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5519564809293293041689530
|
5519564809293293041689530894079008398612518865838924656741164061107369438775769226173383139386331313649435200818395691241345441086437890155615447347557627
| 2025-04-16T19:00:21
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -250.53048
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9416688894344980101211410
|
9416688894344980101211410062838845978258481972572452188681230734752186926844526268633572536019996535657309400295122241511833696199669002748005839629610355
|
315522683707630282475241531516234859225773410192754865316961571768543882033347828558003600213329108929843139476034666179298504809138610374430579642128314
|
[
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[
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[
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[
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[
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[
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[
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[
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[
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0.9563115675213965,
21.439685865863062
]
] |
[
true,
true,
true
] |
MoS12Ti5
|
MoS12Ti5
|
A12B5C
|
[
"Mo",
"S",
"Ti"
] |
[
0.05555555555555555,
0.6666666666666666,
0.2777777777777778
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
42,
22,
22,
22,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_62"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5523792615148369569339179
|
5523792615148369569339179855742792951260656750972758819917365942755124367402785990562975465172712759778684649526118233133580655073809143124573708622006370
| 2025-04-16T17:06:23
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -95.463474
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7100606632062037589831312
|
7100606632062037589831312480370847089933049071204970545475970558543610172739299410618090952504931933526079668242555399152385764362677312040353107981994689
|
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|
[
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0,
0
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[
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0
],
[
0,
0,
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]
] |
[
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[
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[
1.6223297728262047,
-0.936651383083254,
-1.557164804703602
]
] |
[
true,
true,
true
] |
MoS4Ti
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
22,
42,
16,
16,
16,
16
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_3"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1046509231166367204927047
|
10465092311663672049270478413708205641967751841944553744874988583132163531315607060041050792927272311237188031290292473485374785749976878269338981689454722
| 2025-04-16T20:03:00
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -303.533192
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1830599055450433395322745
|
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|
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|
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[
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[
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[
-1.612354686211012,
0.9308974682977715,
21.661895946058554
]
] |
[
true,
true,
true
] |
Mo4S12Ti2
|
Mo2S6Ti
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_70"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1046721151942158340988895
|
10467211519421583409888958230703961343433190736056145350699619861103696468656483815695901679242943077074819742812926219093662014601417702147408910613729744
| 2025-04-16T18:13:31
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -268.427911
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9052393502197336844809391
|
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|
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|
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[
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[
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[
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[
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[
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[
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3.1044987826856345
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[
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3.108841270768566
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[
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[
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9.203173081986487
],
[
3.1682760486067214,
-1.829205555204755,
9.202050165419333
]
] |
[
true,
true,
true
] |
Mo2S12Ti4
|
MoS6Ti2
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22,
42,
42
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_49"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1047710548899809745607043
|
10477105488998097456070431028201357426445151945832204426763342638493837765246403746902693165930964221380443133289723038190539572936752748893522528590361859
| 2025-04-16T15:44:28
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -212.238831
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9581969495503905370601883
|
9581969495503905370601883423984388120080198715976753218030298648320184610266752892077666805669586279144833403596702963705835938593928405729598201048938464
|
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|
[
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[
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] |
[
[
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[
5.047046948633818,
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[
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[
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1.951411406831458,
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[
1.6790849295624286,
0.9617926303207965,
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[
3.373217086841316,
1.9399022722626458,
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[
5.050117582368737,
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[
1.686347376100632,
4.871235882621032,
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[
3.363247871628041,
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[
1.6801312315601369,
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[
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[
1.6607521464925723,
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[
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[
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],
[
3.373357178601713,
-0.01655672896839234,
-21.065642805716955
]
] |
[
true,
true,
true
] |
MoS10Ti4
|
MoS10Ti4
|
A10B4C
|
[
"Mo",
"S",
"Ti"
] |
[
0.06666666666666667,
0.6666666666666666,
0.26666666666666666
] |
[
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22
] | 15
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_15"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1049626215844922102792674
|
10496262158449221027926748675812880966715761100686190873311887922639930546841449654771158458872855544801127929650569260345218676958335182188848637984019742
| 2025-04-16T16:23:37
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -303.538389
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1073179653005785254110472
|
10731796530057852541104726967623211371490532908210872292465145795570144383341713950830047030254502485718025344342022555374888725005906043622982628077924382
|
12411697371011147203637621780560899327846106114180464383896252936690326602340597281477802627934530592020463699418333668380144789782552545517766356188857855
|
[
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[
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]
] |
[
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[
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[
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[
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[
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[
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23.05554718503687
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[
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19.986550546466955
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[
1.6262331621299946,
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[
1.6275468656731986,
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13.854124534466978
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[
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23.05548690021957
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[
1.6123674556280425,
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19.98648214058428
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[
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16.91761312397114
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[
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0.9132783690542332,
13.854124534466889
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[
1.6123674556280427,
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23.056395913847897
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[
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15.385209244769548
],
[
1.6123674556280316,
-0.9308675908132327,
15.385046335457437
]
] |
[
true,
true,
true
] |
Mo4S12Ti2
|
Mo2S6Ti
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_72"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5626657049897033383472223
|
5626657049897033383472223081374974961501319805288220538234432769176431953765691531183725195393444304882659378131764106277943147873587703077100876968595370
| 2025-04-16T17:34:29
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -359.136371
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5611236430919553901115014
|
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[
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] |
[
true,
true,
true
] |
Mo5S14Ti2
|
Mo5S14Ti2
|
A14B5C2
|
[
"Mo",
"S",
"Ti"
] |
[
0.23809523809523808,
0.6666666666666666,
0.09523809523809523
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[
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42,
42,
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42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22
] | 21
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_406"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1109701163238786825978590
|
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| 2025-04-16T15:23:10
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -250.717924
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4809565156233848573240669
|
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|
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[
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] |
[
true,
true,
true
] |
MoS12Ti5
|
MoS12Ti5
|
A12B5C
|
[
"Mo",
"S",
"Ti"
] |
[
0.05555555555555555,
0.6666666666666666,
0.2777777777777778
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[
22,
22,
22,
22,
22,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_23"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1114003246581167581757179
|
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| 2025-04-16T17:48:04
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -250.524158
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1453369659558467083893764
|
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|
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[
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[
3.311606856476931,
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] |
[
true,
true,
true
] |
MoS12Ti5
|
MoS12Ti5
|
A12B5C
|
[
"Mo",
"S",
"Ti"
] |
[
0.05555555555555555,
0.6666666666666666,
0.2777777777777778
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[
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22,
22,
22,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_95"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5718177707161113695731662
|
5718177707161113695731662014233914231370782084324211307060788297660326961345128276878277527896147584075797286417984706667554733921752399625710855181794436
| 2025-04-16T16:07:30
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -190.833114
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1301701592420094427664554
|
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|
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|
[
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[
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] |
[
[
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0.032094036454177015
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[
4.7413922160050515,
2.737444225600661,
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[
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[
1.7335381902423068,
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[
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[
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[
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[
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[
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[
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[
0.05917320418639951,
0.03416366734304227,
0.04475457028543041
]
] |
[
true,
true,
true
] |
Mo2S8Ti2
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_18"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5750730097701394589544672
|
5750730097701394589544672426437400355401142318352786061539084848134712926221837936256337501460591416883821732027153700828937431886485990450270809967656511
| 2025-04-16T18:12:42
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -263.438395
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1213027991141708632022410
|
12130279911417086320224106377861342358972348302831815872222717664432965535012147575097540488140669147566355478617141074845005922587070574180124117327271565
|
10139541316327534778902169033902315725801255342385940451559769919784537649943783048647199298528214958356823425349130619800479341020180092973991926068192352
|
[
[
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[
0.0532461939893099,
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5.964354352696203
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[
1.6167963395587857,
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]
] |
[
[
3.3143906357360984,
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[
4.965688083934735,
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[
1.6570870442023102,
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[
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[
1.7254251275402206,
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[
3.3779266992638517,
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4.633072727036794
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[
4.927998012295717,
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[
1.6761438790966463,
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4.375101676830127
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[
5.0542529086514705,
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1.595693061415566
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[
1.7080970247117002,
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[
1.555041430962392,
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[
6.552957027657462,
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[
4.99778683045822,
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[
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6.05380722335849
],
[
3.606175529842594,
-5.793770983647903,
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]
] |
[
true,
true,
true
] |
Mo4S10Ti
|
Mo4S10Ti
|
A10B4C
|
[
"Mo",
"S",
"Ti"
] |
[
0.26666666666666666,
0.6666666666666666,
0.06666666666666667
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
42,
42,
42,
42
] | 15
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_79"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5726016293488539003742248
|
572601629348853900374224854241413236021900298693075238174041049786977496527946764964879587298808472676555245577671538210164861922285861706525690560794886
| 2025-04-16T16:54:22
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -412.239956
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4635469684302329845547366
|
4635469684302329845547366620646697890781439805684703669706570784766774913301953731621283034218361851507570082502951516969912603937010954171172562032209709
|
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|
[
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[
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[
0,
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24.35034904825287
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] |
[
[
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[
3.251736342415266,
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[
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[
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[
1.6308315750802387,
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2.5177134467952733
]
] |
[
true,
true,
true
] |
Mo6S16Ti2
|
Mo3S8Ti
|
A8B3C
|
[
"Mo",
"S",
"Ti"
] |
[
0.25,
0.6666666666666666,
0.08333333333333333
] |
[
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22
] | 24
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_141"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1123600597593786406521329
|
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| 2025-04-16T18:06:57
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -190.121793
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1267635585253446766694545
|
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|
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|
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[
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[
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[
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[
3.2878333682169925,
3.756708047684373,
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] |
[
true,
true,
true
] |
Mo2S8Ti2
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
42,
42,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_7"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5772259859060251921892681
|
5772259859060251921892681726579282657926407013146924031517188565726594928453998583885858967258088028795835683467093932514754703400410556777891395504995663
| 2025-04-16T22:04:30
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -340.763663
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6522098062864972553538342
|
6522098062864972553538342378311529223251222630441300245074765260265763761196184181102893427117478507634882943754688874815550992055328823299590372964929476
|
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|
[
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0
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[
0,
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23.016014364476074
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] |
[
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[
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[
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4.540413471637537
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[
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[
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[
6.533037044432213,
1.9126054239098091,
3.0660553375493715
]
] |
[
true,
true,
true
] |
Mo4S14Ti3
|
Mo4S14Ti3
|
A14B4C3
|
[
"Mo",
"S",
"Ti"
] |
[
0.19047619047619047,
0.6666666666666666,
0.14285714285714285
] |
[
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22
] | 21
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1H_59"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5820430563693877563750862
|
5820430563693877563750862200511321697284761150356240453817540466570408750098562749889706468481018270686725180241025919991976160651414863192320108453639869
| 2025-04-16T16:33:27
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -268.032992
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3495145933911080010432781
|
3495145933911080010432781501506168713310431496151824059210610357455406464493843863651107590499416612381475885932480577729566092843711073347508083372424138
|
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|
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9.456988e-10
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[
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[
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[
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[
3.33668940868839,
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5.032862141042213,
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1.9818127796075142,
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[
3.3931132090880727,
3.849034680649374,
0.8331951240355084
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[
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4.834703530226988,
3.8739907274855487
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[
6.683663459551868,
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[
8.34158887982022,
4.8041723987016915,
3.8132368116719118
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[
4.980173648885724,
6.744884514043354,
1.0382334023525477
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[
1.6676723956306185,
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3.8507082589210846
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[
8.352680472609638,
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[
5.010176434120129,
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[
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[
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2.4356099733159886
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[
3.34017212429476,
0.02289132361639484,
2.4257351063877706
]
] |
[
true,
true,
true
] |
Mo2S12Ti4
|
MoS6Ti2
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] |
[
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_45"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_5831294442879532705505239
|
5831294442879532705505239464162155764717238707930154817659355783990955810959610127181065824171118989434245536242898813974418900423106041426935949678744515
| 2025-04-16T17:35:02
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -290.713211
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5389326399250255030419708
|
5389326399250255030419708280629917432110775927087846341570083807276664010135983554425251290450042664052156524428522308042070059280688881619568753720345735
|
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|
[
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0
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[
8.5280925,
2.954218,
0
],
[
0,
0,
23.35074
]
] |
[
[
1.705618499999988,
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[
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[
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[
6.822474,
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[
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1.0005792090000327
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[
1.7056185000000241,
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[
5.116855499999976,
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[
6.822473999999976,
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[
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[
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[
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[
6.822473999999976,
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[
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[
3.411236999999988,
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2.403398265239918
],
[
0,
0,
2.403398265239918
]
] |
[
true,
true,
true
] |
MoS14Ti6
|
MoS14Ti6
|
A14B6C
|
[
"Mo",
"S",
"Ti"
] |
[
0.047619047619047616,
0.6666666666666666,
0.2857142857142857
] |
[
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22,
22,
22
] | 21
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_51"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1146314716409882153888946
|
11463147164098821538889461013884408095881901419053909549542456305845299059408879309943922600773768361076828327619689174197942131199466688419484388956461326
| 2025-04-16T19:49:49
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -284.257199
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1020935878627604846479167
|
10209358786276048464791673564248832802127382660738365952117829734401137894105074291243930448016347984752317523088295060203150188298564356788966442647559473
|
8133570342924511334968639641984191427672025928297028293938589964348230084814658248305700573462166933762821848088279638885124001780295046445343834039875174
|
[
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0
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[
4.866245451040329,
8.455604863818708,
0
],
[
0,
0,
23.06148146051201
]
] |
[
[
4.897881746554384,
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3.0721121912807026
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[
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[
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] |
[
true,
true,
true
] |
Mo3S12Ti3
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
42,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1H_49"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6027585949582956913246749
|
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| 2025-04-16T18:24:30
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -375.445781
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4583186453229177491347651
|
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|
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[
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]
] |
[
true,
true,
true
] |
Mo6S14Ti
|
Mo6S14Ti
|
A14B6C
|
[
"Mo",
"S",
"Ti"
] |
[
0.2857142857142857,
0.6666666666666666,
0.047619047619047616
] |
[
22,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
42,
42,
42,
42,
42,
42
] | 21
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_463"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6027824479239190755268164
|
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| 2025-04-16T16:45:20
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -288.247981
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3433200830043792096818005
|
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|
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0
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[
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0
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[
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[
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[
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] |
[
true,
true,
true
] |
MoS14Ti6
|
MoS14Ti6
|
A14B6C
|
[
"Mo",
"S",
"Ti"
] |
[
0.047619047619047616,
0.6666666666666666,
0.2857142857142857
] |
[
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22,
22,
22
] | 21
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1H_53"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1149762067870636081299497
|
11497620678706360812994975247560468741608348582112027910468920260811525587033667758672604362781545581519148142568219248958237301566101284041083350524887786
| 2025-04-16T17:05:19
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -285.710867
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1141831763819075186928957
|
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|
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|
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[
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[
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[
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[
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[
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[
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[
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0.9489791719623829,
9.207245191293728
]
] |
[
true,
true,
true
] |
Mo3S12Ti3
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_51"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6064844311923900262390456
|
6064844311923900262390456918747364507834162790530965299336785438747892359974850032119069040253018216092724719754697280203161042395254491777230944061679155
| 2025-04-17T17:56:16
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -375.394227
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4117957911500255500360728
|
4117957911500255500360728837182752332533982094226376981120160333955564176760024873375716191244028724101945898987190219244346586121988562363558116512999265
|
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|
[
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[
3.3039808165485747,
5.700271723903809,
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]
] |
[
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[
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[
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[
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[
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[
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[
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[
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[
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],
[
-0.26130002975420347,
5.581392704175254,
-11.936434306347492
]
] |
[
true,
true,
true
] |
Mo6S14Ti
|
Mo6S14Ti
|
A14B6C
|
[
"Mo",
"S",
"Ti"
] |
[
0.2857142857142857,
0.6666666666666666,
0.047619047619047616
] |
[
22,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
42,
42,
42,
42,
42,
42
] | 21
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_407"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6088207360955115535602194
|
6088207360955115535602194271720924016703826386324611332611510493186071835712710276716858838161776748843500070472157493278424015971061345538443513498540837
| 2025-04-16T17:48:35
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -268.762557
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4372569073867912538598557
|
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|
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[
0,
0,
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] |
[
true,
true,
true
] |
Mo2S12Ti4
|
MoS6Ti2
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
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[
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
42,
42
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_138"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1156437523762418986870631
|
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| 2025-04-16T21:43:25
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -321.679298
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9032785114380466521488095
|
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[
true,
true,
true
] |
Mo5S12Ti
|
Mo5S12Ti
|
A12B5C
|
[
"Mo",
"S",
"Ti"
] |
[
0.2777777777777778,
0.6666666666666666,
0.05555555555555555
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[
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42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_39"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1156669309025609004373728
|
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| 2025-04-16T17:12:08
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -436.15225
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1017457323431815218719929
|
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|
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[
8.211570319035363,
2.654323790058274,
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] |
[
true,
true,
true
] |
Mo5S18Ti4
|
Mo5S18Ti4
|
A18B5C4
|
[
"Mo",
"S",
"Ti"
] |
[
0.18518518518518517,
0.6666666666666666,
0.14814814814814814
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[
42,
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42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22
] | 27
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_209"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1157936457684350241668120
|
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| 2025-04-16T15:43:59
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -229.37341
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7120379298903398259028222
|
7120379298903398259028222983059162966973325932784669395273404993969665036046179506111772830782503612818715076125072829472487145586748415753715276612404778
|
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|
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[
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[
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[
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[
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[
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[
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2.8721087082585153,
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]
] |
[
true,
true,
true
] |
Mo2S10Ti3
|
Mo2S10Ti3
|
A10B3C2
|
[
"Mo",
"S",
"Ti"
] |
[
0.13333333333333333,
0.6666666666666666,
0.2
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
42,
42,
22,
22,
22
] | 15
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_57"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1160533157020209279359494
|
11605331570202092793594942080825257267408871085258680636646253046314747432681316443797749975749036060761331477069806185522295720837810709068143590600487218
| 2025-04-16T16:28:27
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -133.230309
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6863888866128794722277205
|
6863888866128794722277205292377211013544529128555047725305338506093619732988925872935269140101067397181746722330882696800824664111886497362319326859961115
|
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|
[
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0
],
[
0,
5.697188594868767,
0
],
[
0,
0,
23.09516466725273
]
] |
[
[
0,
1.899063814487699,
3.0765992659834613
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[
1.6250096500668665,
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1.6250096500668665,
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[
0,
3.775461781537292,
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0,
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[
1.6446363791911047,
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3.0765992659834613
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] |
[
true,
true,
true
] |
MoS6Ti2
|
MoS6Ti2
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] |
[
42,
16,
16,
16,
16,
16,
16,
22,
22
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1H_5"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1160004948029543510429409
|
11600049480295435104294090106469822084148841638911319845081935104240160537679935519032098122915313613848665542141684514779364941117729080728404909569929450
| 2025-04-17T18:48:22
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -377.00607
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5770076751352036497542555
|
5770076751352036497542555318352039929406247034219239738956263998297918471927202017244302482266665026702625026991823010442132905284264418211331796427510029
|
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|
[
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0
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[
16.005882255092523,
11.080018427619764,
0
],
[
0,
0,
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] |
[
[
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[
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[
true,
true,
true
] |
Mo6S14Ti
|
Mo6S14Ti
|
A14B6C
|
[
"Mo",
"S",
"Ti"
] |
[
0.2857142857142857,
0.6666666666666666,
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[
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22
] | 21
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1H_80"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1165382686262324344368019
|
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| 2025-04-16T18:46:47
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -250.529463
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8061593559418375878621345
|
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[
true,
true,
true
] |
MoS12Ti5
|
MoS12Ti5
|
A12B5C
|
[
"Mo",
"S",
"Ti"
] |
[
0.05555555555555555,
0.6666666666666666,
0.2777777777777778
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22,
22,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
42
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_63"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6232381610628660335153311
|
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| 2025-04-17T18:37:27
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -324.660839
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1189357030214310982213607
|
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[
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0.16376652220486376,
2.3635806705084654
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] |
[
true,
true,
true
] |
Mo3S14Ti4
|
Mo3S14Ti4
|
A14B4C3
|
[
"Mo",
"S",
"Ti"
] |
[
0.14285714285714285,
0.6666666666666666,
0.19047619047619047
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[
42,
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42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22
] | 21
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_53"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1173281133139999504090463
|
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| 2025-04-16T17:29:32
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -321.360166
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1188794686630261220059069
|
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|
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|
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0
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[
0,
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[
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[
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[
0,
-1.8477350887935957,
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] |
[
true,
true,
true
] |
Mo5S12Ti
|
Mo5S12Ti
|
A12B5C
|
[
"Mo",
"S",
"Ti"
] |
[
0.2777777777777778,
0.6666666666666666,
0.05555555555555555
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[
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_103"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6273679398665997605791273
|
6273679398665997605791273230466401870831936562490208052908771383873710483577886890276257012807745527300572024573656733262328416382232440050152491093411445
| 2025-04-16T21:37:17
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -319.677536
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7082169776876696390289724
|
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|
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|
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[
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[
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[
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[
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[
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]
] |
[
true,
true,
true
] |
Mo5S12Ti
|
Mo5S12Ti
|
A12B5C
|
[
"Mo",
"S",
"Ti"
] |
[
0.2777777777777778,
0.6666666666666666,
0.05555555555555555
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[
42,
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42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_159"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6276431200846711366716844
|
6276431200846711366716844283529195170925146619131214165350545438277272171636182592603314640876881421317018210741359798155418380069175092134872069684329972
| 2025-04-16T17:08:25
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -374.024374
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8091964403257726589052811
|
8091964403257726589052811473648251485601725364284723150327962240714109716916006471566855230091309299139459545367407312548314338935005783799759703681589338
|
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|
[
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2.8450994043165783,
0
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[
0,
2e-16,
24.110834512282477
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[
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[
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[
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[
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[
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1.0727412819990487
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[
0,
2.05851999999993e-17,
2.481631753011102
]
] |
[
true,
true,
true
] |
Mo6S14Ti
|
Mo6S14Ti
|
A14B6C
|
[
"Mo",
"S",
"Ti"
] |
[
0.2857142857142857,
0.6666666666666666,
0.047619047619047616
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[
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22
] | 21
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_58"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1180078667678927787309909
|
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| 2025-04-16T20:58:52
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -173.260373
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6662440370786070335586196
|
666244037078607033558619640571896279011583514869391802742469080488912442629450158176100163246777106474699778294482097706608637531808365020288455442165947
|
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|
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0
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[
0,
0,
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] |
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[
1.6443071509338116,
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22.9888886734343
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] |
[
true,
true,
true
] |
MoS8Ti3
|
MoS8Ti3
|
A8B3C
|
[
"Mo",
"S",
"Ti"
] |
[
0.08333333333333333,
0.6666666666666666,
0.25
] |
[
42,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_16"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6361130782368064260441009
|
6361130782368064260441009857473461172825002499386938102063218696857296228960776510987391528062777969835770708124315151270734855929905650099804948834913675
| 2025-04-16T18:47:56
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -206.932135
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6646960110094864998179600
|
6646960110094864998179600464785261792127952713510680423469248756099695003834420756036496702929646783353805074086344887992324299033523839817956949940753998
|
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|
[
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[
9.795083788687103,
5.655194570365589,
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] |
[
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[
4.897592446113797,
2.827626471262593,
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[
9.727870591975732,
3.746467120562801,
-1.4708963789993905
]
] |
[
true,
true,
true
] |
Mo3S8Ti
|
Mo3S8Ti
|
A8B3C
|
[
"Mo",
"S",
"Ti"
] |
[
0.25,
0.6666666666666666,
0.08333333333333333
] |
[
42,
42,
42,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_19"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1186582381431125212571650
|
11865823814311252125716507779460510215587477635686163050524153848201993479780509975798254521625294868563990356549916788506621690791785238440646060405755300
| 2025-04-16T17:45:01
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -38.762668
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3068349414789622358381814
|
3068349414789622358381814024766927979189516904448212870188837092148209740145953682693007889089755555970152854567349344947835919335252217847916430974928588
|
8322567136534251899617256040448285342913770053814312535313472003815609088725211291617147190610053338454401813792494670459707744246467816318817366854928253
|
[
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0,
0
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[
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2.888635865449433,
0
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[
0,
0,
22.909767985727978
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] |
[
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1.5587946657312641
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[
1.1651191534308136e-14,
1.9257582065115677,
3.051901832450822
]
] |
[
true,
true,
true
] |
S2Ti
|
S2Ti
|
A2B
|
[
"S",
"Ti"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
16,
16,
22
] | 3
| 2
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1H_0"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6404391433408139946873004
|
6404391433408139946873004421634774430243024105778188591547418131971707168740538507661998500748308569395857272617909082715184313001208755160637142382199104
| 2025-04-16T20:59:49
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -173.8078
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5544222328323106473495588
|
5544222328323106473495588309773197481890229528025414821288643461159536591252052246455248265168270018005339164968594639541984191638370963696927271294509930
|
3111631310353914640338052725078287370117628170284798201586331593194950467665236721170450445026153997426186099773013997109654869167649389243454393682162595
|
[
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[
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2.9250855539964205,
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[
3.3836902803226168,
5.8607238344419885,
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]
] |
[
[
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1.9557859719816306,
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[
-3.378321090854183,
3.8988625600591718,
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[
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4.876296298184447,
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[
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3.9164867805149584,
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[
1.6835193970912334,
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6.8370031524838675,
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[
1.699905100917791,
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[
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[
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],
[
-1.6763778346367364,
2.9466092463024154,
-0.007306625021217727
]
] |
[
true,
true,
true
] |
MoS8Ti3
|
MoS8Ti3
|
A8B3C
|
[
"Mo",
"S",
"Ti"
] |
[
0.08333333333333333,
0.6666666666666666,
0.25
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
42,
22,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_34"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6399911575327334697615503
|
6399911575327334697615503767410275236477626851773363941272903463351139833531136088608424162211924521496797487575002512899284733478384754201617907842887544
| 2025-04-16T16:46:17
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -150.847644
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8299201569569942633080410
|
8299201569569942633080410619813903413801067769568433386149846460255052167320899081907733247285525820626097304786130175215612026358468109816167075554995958
|
9819256181636375988453158226007027081872230233755428756517721261069612484496007737941575473097371157522965109459723005755581546319669000944670567129631052
|
[
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0.0562277804630924
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[
6.584301707099424,
5.668681624300476,
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],
[
0.1423637126442962,
0.0821937306872017,
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]
] |
[
[
0.3816332002531137,
0.2203360376167409,
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[
1.5295318416552115,
2.750308795860644,
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[
5.108882063036222,
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[
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[
0.12023076891478392,
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[
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[
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[
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[
-3.1451039787526813,
0.051406466366879774,
-21.750385029608513
]
] |
[
true,
true,
true
] |
Mo2S6Ti
|
Mo2S6Ti
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
42,
42,
16,
16,
16,
16,
16,
16,
22
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_4"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6418690618865708771684430
|
6418690618865708771684430314646498820428260447808274963284932637387577223357496703970556800928335167255892871802654636524677814488974955620807668005732157
| 2025-04-16T21:12:08
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -133.784317
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8317576209892288034951350
|
8317576209892288034951350504663931121558113468080812926851174447577886506747236631552880300283051528579482051026044619155289945400102988341379421530318233
|
11643364787824791350082344024833401538719768167480902434987955069319640589976785491036723137090141533594153667603500883456369692064403379705824089772526881
|
[
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0
],
[
0,
5.834041245441573,
0
],
[
0,
0,
23.716937920886423
]
] |
[
[
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[
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[
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[
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[
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[
3.3811300046617485,
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[
0,
0,
2.441089552445073
],
[
3.3682851727541703,
2.062715330794535e-14,
2.441089552445073
]
] |
[
true,
true,
true
] |
MoS6Ti2
|
MoS6Ti2
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] |
[
42,
16,
16,
16,
16,
16,
16,
22,
22
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_5"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1190577216583805681499677
|
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| 2025-04-17T18:16:17
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -252.668574
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1113551905007422964809130
|
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|
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|
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[
0.017166244412367523,
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0.009004618624672802
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[
true,
true,
true
] |
MoS12Ti5
|
MoS12Ti5
|
A12B5C
|
[
"Mo",
"S",
"Ti"
] |
[
0.05555555555555555,
0.6666666666666666,
0.2777777777777778
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[
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_200"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1193928207648031537909204
|
11939282076480315379092041575556744424222005017266495966888719037624608499197572182922725133582283942444383190151094705515448146511152698960009358102477747
| 2025-04-16T16:29:35
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -380.826054
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1945573062729100961268260
|
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|
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|
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[
8.204437687372199,
6.601960844631376,
-3.0637358207302383
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] |
[
true,
true,
true
] |
Mo4S16Ti4
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22
] | 24
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_145"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1195681975252803800461779
|
1195681975252803800461779075392925054124044760812526233570313053275257062714167749929506714633293670282449068850307726883050236866238814771724756471764788
| 2025-04-16T17:13:10
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -269.188513
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1585799157373320445200147
|
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|
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|
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[
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[
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[
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[
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2.8027572945393415,
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]
] |
[
true,
true,
true
] |
Mo2S12Ti4
|
MoS6Ti2
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] |
[
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_186"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1197712926584267283209047
|
11977129265842672832090479053609679514252705081838342883992758940660020055955442133829626490699463339113419064607686041024742216876161055578998637034728918
| 2025-04-16T21:37:22
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -267.525514
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4348683738425520365024141
|
4348683738425520365024141763539672559520814212440762718848112970268814781624297413922032731469655306643482354625582067933060555154393037112059250033056693
|
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|
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[
0.0003878874460675,
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] |
[
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[
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[
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[
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[
3.2912429378436054,
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[
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[
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[
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[
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[
3.291813396297478,
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]
] |
[
true,
true,
true
] |
Mo2S12Ti4
|
MoS6Ti2
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] |
[
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
42,
42
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_96"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6539283170335536152704295
|
6539283170335536152704295415673891561623925746101864088767748282101751909901345795441875974740723283081208332012333744168539197369832661942069486205106734
| 2025-04-16T17:35:02
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -190.848643
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1889752454978524299110206
|
1889752454978524299110206052773267040999427909263745841840297893912328275487959345228610920234261841687315060460050898299150959872104527979278351412129853
|
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|
[
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[
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5.900703889110052
],
[
10.001282005603537,
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0.1211315873816972
]
] |
[
[
5.325661903651807,
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5.940958389440094
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[
9.731478085825529,
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0.17186677136653605
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[
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[
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[
1.7341028697023413,
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[
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[
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[
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[
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[
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1.4832161050754908
],
[
3.4606882222662745,
-1.9980303354967481,
4.508477403800549
]
] |
[
true,
true,
true
] |
Mo2S8Ti2
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
42,
42,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_21"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6516576534670149430803367
|
6516576534670149430803367100777688965789364234316411829315121778408683253824005086974003957091421550986739228858861196568678979827643882159214092074049350
| 2025-04-16T18:46:47
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -210.917352
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1060094743681079554621856
|
10600947436810795546218564481793243265240813337315157985943649204368062314292323054829951703988056591089766008682469126150499823940281698853137903648075649
|
3149511785777168448829613129533684813289048901084754585951553897822210671413007038586916873034390402663792637604754388872912308256288805173768217624486839
|
[
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0
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0
],
[
0,
0,
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]
] |
[
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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],
[
-5.0050778173214985,
-0.9944232994223648,
-19.913362312183015
]
] |
[
true,
true,
true
] |
MoS10Ti4
|
MoS10Ti4
|
A10B4C
|
[
"Mo",
"S",
"Ti"
] |
[
0.06666666666666667,
0.6666666666666666,
0.26666666666666666
] |
[
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22,
22
] | 15
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1H_21"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1201720738386922324904107
|
12017207383869223249041071565508444334814229960749384345436713581603871737388998410675585070762874380767676495817478187604655447632659398018502453820794633
| 2025-04-16T18:29:07
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -342.274921
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8524474657543420072876601
|
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|
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|
[
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[
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] |
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[
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[
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[
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[
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4.943349603474079,
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[
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3.86192810241647,
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[
1.6130734286459836,
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[
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6.836691268736919,
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],
[
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1.9755284568028741,
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[
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0.9626439995595057,
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[
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4.864577281144023,
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[
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3.87343616293354,
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],
[
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[
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6.758683318221372,
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[
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[
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],
[
-10.15999656956026,
5.865877077545565,
-12.015899034880483
]
] |
[
true,
true,
true
] |
Mo4S14Ti3
|
Mo4S14Ti3
|
A14B4C3
|
[
"Mo",
"S",
"Ti"
] |
[
0.19047619047619047,
0.6666666666666666,
0.14285714285714285
] |
[
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22
] | 21
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_340"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6567336406624638210077291
|
6567336406624638210077291978784664834853243519190016664143581517977605071252999333658383101030285973390604938301598480713677066827025492229535253051125083
| 2025-04-16T17:08:25
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -247.069126
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4652095604064517390271007
|
4652095604064517390271007363829533218932573147618271937035137313705517108584572531089363382997640024394598543152957981868115638961474045937403882502306845
|
12409591949533159593833515495550390100601218974851906486822924402591390071733652124212022255862971046560949405371215139349882320215281053436808369942818125
|
[
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[
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5.889576715986489
],
[
1.662701143978687,
-2.888532344103261,
-5.8997070451590465
]
] |
[
[
3.239764746967249,
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5.84261173310516
],
[
1.532689928520932,
-2.9039878861660884,
-0.0661008380929698
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[
6.41760032008929,
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0.027909726366819477
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[
5.009259599148626,
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5.9232528054715905
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[
3.641970320716043,
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0.008102758298290935
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[
3.3440636068521106,
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1.520182919001001
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[
4.958650033911358,
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4.440667091051255
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[
1.62647152272174,
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7.283668509526271
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[
5.030523704370284,
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[
1.715067054478605,
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1.503378643668481
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[
3.3360399692775617,
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4.455126030391148
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[
4.996296754830959,
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7.283116469933008
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[
1.6511853118600348,
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4.494276626149137
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[
5.020868142524368,
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1.523325725666163
],
[
1.7087581587477285,
-4.840790990960595,
-1.4071826818715474
]
] |
[
true,
true,
true
] |
Mo3S10Ti2
|
Mo3S10Ti2
|
A10B3C2
|
[
"Mo",
"S",
"Ti"
] |
[
0.2,
0.6666666666666666,
0.13333333333333333
] |
[
22,
22,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 15
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_78"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6800385755322019777604451
|
6800385755322019777604451505018228557939578018134259095951299209227022107143444721957082563880330308613053399075344498229388318693501475293503154889900180
| 2025-04-16T18:27:25
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -208.314023
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6995307744281265285820132
|
6995307744281265285820132804830448837012601597257910073113701657576687590060376001754730168050733149958104464264559173774930263630606550395457866214065245
|
10198299099135392269999807117419991568156344343786954724277174562227617263547921712336475913939660838334899576575241740989040713416042643266036906140833681
|
[
[
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2.768462504584732,
2.2317e-12
],
[
4.829128544437033,
2.7880980536143065,
-0.0000176828264124
],
[
0.0000250760110574,
0.0000144776387792,
-12.312744251355781
]
] |
[
[
0.0038701721373335485,
1.8478770384048204,
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],
[
0.05043964917697464,
3.72040375813859,
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[
3.217482011882113,
1.8576146210950357,
-9.201398816749856
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[
0.020380064564472562,
1.8574090271176953,
-4.583281178903769
],
[
0.010903751680160176,
3.6975777020566456,
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[
0.01101879353570258,
3.697644121488155,
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[
0.02111997984919941,
1.8578362173141676,
-1.5575042981437313
],
[
3.2263893659501792,
1.8627572832303578,
-4.6323016065484826
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[
3.225399266139976,
3.7078254744714942,
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[
3.2250767596637164,
3.7076392753127205,
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],
[
3.225665114389397,
1.8623391364852624,
-1.5066164878148487
],
[
3.1469387257794756,
3.6625262703591863,
-3.0685168909489704
]
] |
[
true,
true,
true
] |
Mo3S8Ti
|
Mo3S8Ti
|
A8B3C
|
[
"Mo",
"S",
"Ti"
] |
[
0.25,
0.6666666666666666,
0.08333333333333333
] |
[
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_8"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6803364277144985285998739
|
6803364277144985285998739971438186697319199498580315591119219635228598926234599466225850119464820781928853744952846891610942914616961092161770910521219989
| 2025-04-16T15:43:08
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -190.922658
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1105745320466797408784977
|
11057453204667974087849770480734132081754985277207995926075876268616013124313430638084232600912374744611697647265744528266055065675211006349364074864450325
|
12377917244498536715655565420035443250885555140103258999370763235572858907400065528474949252313654992234625616645895218996747734987366146532869007316850969
|
[
[
1.621825116882112,
-2.809082869710477,
0
],
[
1.621825116882112,
2.809082869710477,
0
],
[
0,
0,
24.69818854227037
]
] |
[
[
1.621825116882112,
-0.9363600202091915,
7.733018702323456
],
[
1.621825116882112,
0.9363600202091916,
4.644892973385995
],
[
1.621825116882112,
0.9363600202091916,
1.6118996570669675
],
[
1.621825116882112,
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10.792222655489955
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[
1.621825116882112,
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20.095047863349
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[
1.621825116882112,
0.9363600202091916,
17.007555141029723
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[
1.621825116882112,
0.9363600202091916,
13.945960609150298
],
[
1.621825116882112,
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23.126356757056218
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[
1.621825116882112,
0.9363600202091916,
9.263040523414379
],
[
1.621825116882112,
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15.47515592790805
],
[
1.621825116882112,
-0.9363600202091915,
3.128969810508365
],
[
1.621825116882112,
0.9363600202091916,
21.61199251833317
]
] |
[
true,
true,
true
] |
Mo2S8Ti2
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
42,
42,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_2H_19"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6598409263166465748542903
|
6598409263166465748542903164522925545163908075428084629030828415773062837340088868027071860819420118313821262036599818407704863190132628555705744859754004
| 2025-04-16T15:40:54
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -264.086915
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7422398937066730471818348
|
7422398937066730471818348567610724191146744079950821298951065634381602219937029175766558775631797754890975854659655309879013094365647718281909043754375477
|
8434678861047354198290563345446913369351327107605326766851727378556149716172265569626760763158795308563605947878930947104385270599949780186245398206989029
|
[
[
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0
],
[
11.083740500000001,
8.227545,
0
],
[
0,
0,
-23.494176
]
] |
[
[
4.750174500000058,
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[
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[
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[
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[
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[
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[
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[
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[
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] |
[
true,
true,
true
] |
Mo4S10Ti
|
Mo4S10Ti
|
A10B4C
|
[
"Mo",
"S",
"Ti"
] |
[
0.26666666666666666,
0.6666666666666666,
0.06666666666666667
] |
[
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22
] | 15
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1H_26"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1207785508664774454775753
|
12077855086647744547757534412801085355890906953509804326825953617457130715819067734756693250154357965331258900992343650240138852846101386955097991211581150
| 2025-04-16T17:43:28
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -94.690013
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1902553440467918595317829
|
1902553440467918595317829254078061339392276634455981540731538250472336709908630358559816985094248306356450244172356235614482192523976270463586771559288456
|
2118540925759879154336341038715656195692814019397601621466826494991180736060310761650142948124870792040645488201157526030576136488971812542100504732814323
|
[
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0
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[
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0
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[
0,
0,
23.187234023530927
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] |
[
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[
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[
4.929377658903816,
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3.088864193210705
]
] |
[
true,
true,
true
] |
MoS4Ti
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
42,
16,
16,
16,
16,
22
] | 6
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1H_2"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6609053029478642009398319
|
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| 2025-04-16T20:48:21
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -133.425517
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5940951735888373225504096
|
5940951735888373225504096211412546563659500027681450101132485516798429983786938360727191252536656593330120567741827435513434351202409877648932774409439492
|
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|
[
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0
],
[
6.609296783440537,
5.699613256462654,
0
],
[
0,
0,
-23.04338180576809
]
] |
[
[
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4.742451434989343,
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[
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0.916975286276008,
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[
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[
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[
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[
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[
-4.902426263247909,
-0.9466834159173856,
-19.973680741894444
]
] |
[
true,
true,
true
] |
MoS6Ti2
|
MoS6Ti2
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] |
[
42,
16,
16,
16,
16,
16,
16,
22,
22
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1H_3"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6603573422044888809024651
|
6603573422044888809024651520096105300534268042108241460428742682415506524678870345895274719528579881779030149437660117160471942418275783491655410470353169
| 2025-04-16T21:09:01
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -207.358803
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1536345658200426143205488
|
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|
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|
[
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0
],
[
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0
],
[
0,
0,
23.18187836841088
]
] |
[
[
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[
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4.601090579524342
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[
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1.574961406191171
],
[
-1.6149430895841606,
-6.524086335791726,
3.088150744969543
]
] |
[
true,
true,
true
] |
Mo3S8Ti
|
Mo3S8Ti
|
A8B3C
|
[
"Mo",
"S",
"Ti"
] |
[
0.25,
0.6666666666666666,
0.08333333333333333
] |
[
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1H_9"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6660382771227798642615877
|
6660382771227798642615877124925512292176814998525061658815353930633025853697061446092464291010621881520434576170768547629038118327284805240645941279403903
| 2025-04-16T17:42:29
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -285.407984
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9887543171287391133145872
|
9887543171287391133145872860372936536637099532902037496768302274736367030396404669044340897423293726711285079145545500369112241868090517725025305664470045
|
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|
[
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5.84075626926907
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[
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2.896653891666173,
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] |
[
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[
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1.4364240043571233
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1.617830684331489,
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4.42968767762769
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[
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1.3506338497989108
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[
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0.9524714216530746,
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[
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1.8217934332943575,
7.433467406928874
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[
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0.9350776204484592,
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[
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1.873826800406948,
7.31871937775421
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[
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4.281450197838981
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[
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[
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],
[
-3.265176122655833,
-0.03502177260687224,
5.857541219632306
]
] |
[
true,
true,
true
] |
Mo3S12Ti3
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_115"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1215925501621699251688233
|
12159255016216992516882337590101738063951162806078136458554061456577343922243849398191515045590448664609762152574155414392261924697878588062639511982388235
| 2025-04-16T17:32:29
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -284.872952
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1662308918497875182532194
|
1662308918497875182532194938021499761952663081639606390624342419749525685473589590708642495919477849719404258739211038330260713901702936412844157622590413
|
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|
[
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0
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[
4.893912564454869,
8.476506738520403,
0
],
[
0,
0,
23.130804480412074
]
] |
[
[
4.891328898569414,
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[
3.245539481213919,
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1.5648553136148065
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4.814291171918041,
0.9878025766444899,
1.5005485166264363
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[
3.190709127936334,
3.7669597886432156,
4.597838662492366
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[
3.190709127936334,
3.7669597886432156,
1.5648553136148065
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[
6.533496874595305,
3.719235343572522,
4.587914695899359
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[
6.533496874595305,
3.719235343572522,
1.574779280207813
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[
4.948121076852474,
6.5615403265608725,
4.569712213198524
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[
4.948121076852474,
6.5615403265608725,
1.5929817629086516
],
[
3.30840428495549,
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4.587914695899359
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[
3.30840428495549,
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1.574779280207813
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[
4.878785710006221,
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[
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3.08134698805367
],
[
1.6887763064227257,
-0.8911846034200632,
3.08134698805367
]
] |
[
true,
true,
true
] |
Mo3S12Ti3
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22
] | 18
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1H_48"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_6691823057357103892032682
|
669182305735710389203268297003451893488354617191019488447948757508409040834438405229867317138610448647343444250647302054372647417136266977414844180152390
| 2025-04-16T18:44:30
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -189.582296
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1199501440583138875401920
|
1199501440583138875401920277340225445526032493797522282143455761996369236170282129787690345105435101340837305150344098624923820507994621420574517783911870
|
3642057486421594432953975618436541840757785177063025388882542197465221173365229350504153266885320972971464093300879501239275682477047604790065547057433975
|
[
[
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0
],
[
3.271141508999894,
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0
],
[
0,
0,
23.060341554795748
]
] |
[
[
-0.007841623450622457,
-3.685922449258927,
3.0719603398806163
],
[
-3.1760374337075787,
-3.8180737493031334,
3.0719603398806163
],
[
1.5826359333978361,
-4.7369625744989134,
4.571801459267094
],
[
1.5826359333978361,
-4.7369625744989134,
1.572119220493974
],
[
0.06673044040186621,
-1.851375391153347,
4.605809975456095
],
[
0.06673044040186621,
-1.851375391153347,
1.5381107043049707
],
[
-1.5499856977054078,
-4.670768795888494,
4.605809975456095
],
[
-1.5499856977054078,
-4.670768795888494,
1.5381107043049707
],
[
-3.291024305607221,
-1.9151623007544885,
4.571801459267094
],
[
-3.291024305607221,
-1.9151623007544885,
1.572119220493974
],
[
-1.6310724170660234,
-0.9979700843032707,
3.0719603398806163
],
[
-1.6598182187262367,
-6.5678092892084265,
3.0719603398806163
]
] |
[
true,
true,
true
] |
Mo2S8Ti2
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22
] | 12
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1H_8"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1223583353912179368462971
|
12235833539121793684629714428212854041851484511976424253122820384812751361708486836427732620263863674716229971847086404459387639287202444740681331224338500
| 2025-04-16T20:11:48
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -245.696084
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1171665652975135580077398
|
11716656529751355800773988736327440970387479119425358552180071222301197604889159215116670389897650082381137802746198459643511004464124616209909243972327982
|
5981815373385409053107571694416194400831760851998300436614324376334523217696986717505251619033815572568573502581082281921087222083043858502051350541506975
|
[
[
-1.728122294649409,
8.645545001599963,
0.0011522827851358
],
[
6.623200222039566,
-5.819370351668212,
0.00115228273614
],
[
-0.0176520776742414,
-0.0101914320759068,
-23.98364988568184
]
] |
[
[
0.07557476216876911,
5.484880086867439,
-21.51395645477828
],
[
1.4473037186907247,
3.1089757668954374,
-21.51395645477731
],
[
4.937100498774204,
-2.9355297497525985,
-21.513956454802294
],
[
4.9177829950946474,
-1.018746579388537,
-20.050257034324222
],
[
-0.06700217386184562,
3.8186260736363127,
-23.145206228515633
],
[
-0.035776442693895426,
1.9087210148071347,
-20.051409317070835
],
[
1.5930224006962423,
0.9728775529620123,
-22.931669994818893
],
[
3.224358803493372,
1.9147320231803469,
-20.09624291475504
],
[
4.921719899405688,
0.8597534789143175,
-22.93051771206424
],
[
1.5898806547212927,
4.7752297801266055,
-19.88270668103979
],
[
3.2282957078044126,
3.7932320814832003,
-22.97650359249506
],
[
1.6579783748126615,
-1.0245667007991002,
-20.097395197521664
],
[
3.286777218202786,
-1.9604101626441601,
-22.977655875269726
],
[
0.014953996040130342,
-0.06247095675708883,
-21.515108737549305
],
[
3.2360467794687717,
0.01078180892000295,
-21.513956454791426
]
] |
[
true,
true,
true
] |
Mo3S10Ti2
|
Mo3S10Ti2
|
A10B3C2
|
[
"Mo",
"S",
"Ti"
] |
[
0.2,
0.6666666666666666,
0.13333333333333333
] |
[
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22
] | 15
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_ML_1T_19"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
PO_1221442272779667899712644
|
12214422727796678997126449136733739241668173513024785763005864327380464817918242655182490877659883980029972796702163753071601364273116748487467779074861671
| 2025-04-16T21:12:08
|
DS_jn819esw58ah_0
| 1
|
VASP 5.4.3
|
DFT-SCAN+rVV10
| -151.420031
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7629489755084126428498412
|
7629489755084126428498412717246374906427565743787469019385246999994775776074360601406272063468224047843703376122403121029993729544893464173196403959369750
|
3716386354174042975139534350216753870741030820755117575937115593605831467418794585615715191744065070360379590978197219715336630651136672554295767946637456
|
[
[
-3.24632807884612,
0.0016060949152783,
5.933404525782006
],
[
-1.6245549616147006,
2.810599691840647,
5.933404524040447
],
[
-5.032264276390227,
2.9053792921896315,
-6.0231119944307885
]
] |
[
[
-4.716705549022718,
2.7231913657837223,
-0.09820276695801596
],
[
-5.186449681503952,
2.9943982821248105,
5.942107052116945
],
[
-3.315847290448833,
1.9144063655857892,
7.355383362706374
],
[
-6.5963286885403,
3.808391413964033,
4.203329621414162
],
[
-8.179508294656015,
4.722442507912034,
7.249286282801506
],
[
-1.7236337636990318,
0.9951395350401291,
-1.405472429584951
],
[
-3.3068172658823882,
1.9091928783831542,
1.6404764432838768
],
[
-6.587288532057012,
3.8031720770960704,
-1.51155395996356
],
[
-0.0000045532506922256635,
0.00000262882075721051,
0.00006076298681136125
]
] |
[
true,
true,
true
] |
Mo2S6Ti
|
Mo2S6Ti
|
A6B2C
|
[
"Mo",
"S",
"Ti"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
42,
42,
16,
16,
16,
16,
16,
16,
22
] | 9
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_8"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
{"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"}
|
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