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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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[
true,
true,
true
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Mo3S12Ti3
|
MoS4Ti
|
A4BC
|
[
"Mo",
"S",
"Ti"
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[
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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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] |
[
true,
true,
true
] |
Mo6S14Ti
|
Mo6S14Ti
|
A14B6C
|
[
"Mo",
"S",
"Ti"
] |
[
0.2857142857142857,
0.6666666666666666,
0.047619047619047616
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42,
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42,
42
] | 21
| 3
| 3
|
[
1,
1,
1
] |
[
"CE_bulk_1T_463"
] | null |
data/MD/8732/MD_9834629960044159737338732.json
| null | null | null |
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|
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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[
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[
true,
true,
true
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MoS14Ti6
|
MoS14Ti6
|
A14B6C
|
[
"Mo",
"S",
"Ti"
] |
[
0.047619047619047616,
0.6666666666666666,
0.2857142857142857
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[
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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"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Silva, A., Polcar, T., and Kramer, D. TiMoS alloys CMS2021. ColabFit, 2023. https://doi.org/10.60732/864a2df0
Cite this dataset
Silva, A., Polcar, T., and Kramer, D. TiMoS alloys CMS2021. ColabFit, 2023. https://doi.org/10.60732/864a2df0This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_jn819esw58ah_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
TiMoS alloys CMS2021
Description
Training set (DFT output) for CE models and MC simulation output for the manuscript 'Phase behaviour of (Ti:Mo)S2binary alloys arising from electron-lattice coupling'. The DFT calculations are performed using VASP 5.4.3, compiled with intel MPI and Intel MKL support.
Dataset authors
Andrea Silva, Tomas Polcar, Denis Kramer
Publication
https://doi.org/10.1016/j.commatsci.2020.110044
Original data link
https://eprints.soton.ac.uk/443461/
License
CC-BY-4.0
Number of unique molecular configurations
259
Number of atoms
3996
Elements included
Mo, S, Ti
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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